LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 Created orthogonal box = (0 0 0) to (4.97395 2.87171 135.995) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.63193 5.74342 7.03423 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 2 1 28 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -312.08893 -312.08893 1521.3642 -1346.4312 -1346.4312 7256.9549 -312.08893 0 100 -312.5485 -312.5485 -52.753258 -129.53673 57.412983 -86.136025 -312.5485 0 200 -312.55432 -312.55432 -14.899551 -6.6647858 -16.493676 -21.54019 -312.55432 0 300 -312.58414 -312.58414 1042.764 677.52312 690.02669 1760.7422 -312.58414 0 400 -313.12225 -313.12225 -201.74794 -364.03606 -55.451505 -185.75626 -313.12225 0 500 -313.17516 -313.17516 -1.4184978 275.28908 -250.89501 -28.649566 -313.17516 0 600 -313.19577 -313.19577 -373.70167 -341.15129 -791.25793 11.304219 -313.19577 0 700 -313.22001 -313.22001 -16.763522 2.5590013 -34.954751 -17.894816 -313.22001 0 800 -313.22615 -313.22615 4.2753588 74.097317 -54.758412 -6.5128292 -313.22615 0 900 -313.22855 -313.22855 105.87131 162.82225 24.990771 129.80092 -313.22855 0 1000 -313.23062 -313.23062 57.530344 56.296728 123.18614 -6.8918377 -313.23062 0 1100 -313.23364 -313.23364 -37.352173 -1.5769183 -59.94197 -50.537629 -313.23364 0 1200 -313.2339 -313.2339 -9.875356 16.798654 -23.120232 -23.304489 -313.2339 0 1300 -313.23438 -313.23438 -3.6212993 0.013740727 -15.738864 4.8612249 -313.23438 0 1400 -313.2344 -313.2344 -6.3307671 -5.4059806 -6.2142186 -7.3721022 -313.2344 0 1500 -313.23441 -313.23441 -1.0482309 -2.8817917 -0.63049374 0.36759284 -313.23441 0 1600 -313.23441 -313.23441 1.4183538 0.7210599 1.0311454 2.5028561 -313.23441 0 1700 -313.23441 -313.23441 2.1563228 2.2897949 3.2294342 0.94973941 -313.23441 0 1800 -313.23441 -313.23441 -0.53812755 -0.14092341 -1.443152 -0.030307225 -313.23441 0 1900 -313.23441 -313.23441 -0.89849368 -0.45864451 -1.3131263 -0.92371026 -313.23441 0 2000 -313.23442 -313.23442 -0.83039654 -1.1368537 -0.20943149 -1.1449044 -313.23442 0 2100 -313.23442 -313.23442 -0.13766005 0.085074068 -0.38324352 -0.11481068 -313.23442 0 2200 -313.23442 -313.23442 0.046708468 0.69725826 -0.00073998407 -0.55639287 -313.23442 0 2300 -313.23442 -313.23442 -0.10059234 -0.095261141 -0.15492827 -0.051587607 -313.23442 0 2400 -313.23442 -313.23442 0.010142438 0.0023403276 0.012958628 0.01512836 -313.23442 0 2500 -313.23442 -313.23442 0.000114976 -0.0023165831 0.003043226 -0.00038171487 -313.23442 0 2600 -313.23442 -313.23442 0.00012074815 0.00043022968 -0.00018176931 0.00011378408 -313.23442 0 2700 -313.23442 -313.23442 1.8642075e-05 2.0781519e-05 1.9034388e-05 1.6110318e-05 -313.23442 0 2800 -313.23442 -313.23442 1.4442478e-07 7.52681e-06 -8.0011992e-06 9.0766351e-07 -313.23442 0 2900 -313.23442 -313.23442 1.4035341e-07 6.623656e-07 -1.3149474e-06 1.073642e-06 -313.23442 0 2961 -313.23442 -313.23442 -1.4627743e-08 1.8136309e-07 -1.9527179e-07 -2.9974522e-08 -313.23442 0 Loop time of 54.4462 on 1 procs for 2961 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 = -312.088926644 -313.234415737 -313.234415737 Force two-norm initial, final = 9.82108 3.58559e-10 Force max component initial, final = 8.79852 2.36107e-10 Final line search alpha, max atom move = 1 2.36107e-10 Iterations, force evaluations = 2961 5917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.3 | 45.3 | 45.3 | 0.0 | 83.20 Neigh | 5.3732 | 5.3732 | 5.3732 | 0.0 | 9.87 Comm | 0.94205 | 0.94205 | 0.94205 | 0.0 | 1.73 Output | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.83 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 1003 Dangerous builds = 614 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2961 -312.08869 -312.08869 1477.5468 1790.882 -4404.1928 7045.9514 -312.08869 0 3000 -312.62434 -312.62434 -582.12405 -2841.1846 1197.362 -102.54951 -312.62434 0 3100 -313.13745 -313.13745 -700.23826 -1969.3741 -114.16913 -17.171514 -313.13745 0 3200 -313.21432 -313.21432 74.477169 155.75202 -37.592515 105.272 -313.21432 0 3300 -313.21988 -313.21988 -35.367949 -193.00117 -6.1711552 93.068478 -313.21988 0 3400 -313.22187 -313.22187 8.9145514 10.283338 7.6570769 8.8032388 -313.22187 0 3500 -313.22305 -313.22305 -19.429176 3.3467829 -2.2585044 -59.375807 -313.22305 0 3600 -313.22328 -313.22328 -10.021466 -38.998232 4.9000789 4.033755 -313.22328 0 3700 -313.22349 -313.22349 5.7596634 11.888711 4.7102842 0.67999517 -313.22349 0 3800 -313.22364 -313.22364 -3.9584614 -7.6246362 -3.7930831 -0.45766506 -313.22364 0 3900 -313.22365 -313.22365 -3.3096481 -3.3193063 1.2736707 -7.8833088 -313.22365 0 4000 -313.22366 -313.22366 -2.8587648 -1.4375081 -3.7706167 -3.3681695 -313.22366 0 4100 -313.22369 -313.22369 9.3133456 6.6939433 20.293355 0.95273796 -313.22369 0 4200 -313.22372 -313.22372 -1.9077957 -3.4920358 3.3796353 -5.6109867 -313.22372 0 4300 -313.22376 -313.22376 2.1186725 0.38658385 6.640256 -0.67082219 -313.22376 0 4400 -313.22377 -313.22377 -0.49719666 -0.082371259 -0.91261945 -0.49659928 -313.22377 0 4500 -313.22378 -313.22378 -0.35088942 -0.31512743 -0.61991291 -0.11762792 -313.22378 0 4600 -313.22378 -313.22378 -2.4180782 -1.5914447 -0.63079731 -5.0319928 -313.22378 0 4700 -313.22378 -313.22378 -0.057960628 -0.1219634 -0.25714733 0.20522884 -313.22378 0 4800 -313.22378 -313.22378 -0.26218266 -0.7750835 0.34375466 -0.35521913 -313.22378 0 4900 -313.22379 -313.22379 -0.082878707 -0.33829209 0.58647881 -0.49682284 -313.22379 0 5000 -313.22379 -313.22379 -0.1085368 -0.70112075 0.29909548 0.076414874 -313.22379 0 5100 -313.22379 -313.22379 -1.8122339 -0.90233849 -2.4902931 -2.0440702 -313.22379 0 5200 -313.22379 -313.22379 -0.04479531 -0.67635583 -0.009990514 0.55196042 -313.22379 0 5300 -313.22379 -313.22379 0.45799044 0.19681786 0.73961501 0.43753845 -313.22379 0 5400 -313.22379 -313.22379 -0.43751034 -0.12749299 -0.74003921 -0.44499881 -313.22379 0 5500 -313.22379 -313.22379 0.007981304 0.089929636 -0.0074248888 -0.058560835 -313.22379 0 5600 -313.22379 -313.22379 0.010753332 0.037176906 -0.057130745 0.052213837 -313.22379 0 5678 -313.22379 -313.22379 -0.047239032 -0.017978617 -0.082387596 -0.041350884 -313.22379 0 Loop time of 48.0025 on 1 procs for 2717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.088694234 -313.223786123 -313.223786123 Force two-norm initial, final = 10.9069 0.000114431 Force max component initial, final = 8.5439 0.000100213 Final line search alpha, max atom move = 1 0.000100213 Iterations, force evaluations = 2717 5433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.042 | 42.042 | 42.042 | 0.0 | 87.58 Neigh | 2.709 | 2.709 | 2.709 | 0.0 | 5.64 Comm | 0.93577 | 0.93577 | 0.93577 | 0.0 | 1.95 Output | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.315 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 557 Dangerous builds = 324 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5678 -313.22379 -313.22379 -0.047239032 -0.017978617 -0.082387596 -0.041350884 -313.22379 0 5700 -313.22379 -313.22379 -0.003629622 -0.0039235271 -0.0037604339 -0.0032049049 -313.22379 0 5800 -313.22379 -313.22379 -2.4347723e-05 -2.0481585e-05 -1.5994413e-05 -3.6567169e-05 -313.22379 0 5836 -313.22379 -313.22379 -4.0200086e-07 -4.1153275e-07 -4.0736673e-07 -3.8710309e-07 -313.22379 0 Loop time of 2.62481 on 1 procs for 158 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.223786123 -313.223786123 -313.223786123 Force two-norm initial, final = 0.000114104 1.26668e-09 Force max component initial, final = 9.99068e-05 4.99043e-10 Final line search alpha, max atom move = 1 4.99043e-10 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4162 | 2.4162 | 2.4162 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 4.80 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Other | | 0.08208 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5836 -313.2126 -313.2126 14.33617 -366.84429 344.77298 65.079816 -313.2126 0 5900 -313.2128 -313.2128 0.29797956 -1.9603518 6.5609241 -3.7066336 -313.2128 0 6000 -313.2128 -313.2128 0.53157348 0.35702123 0.18333773 1.0543615 -313.2128 0 6100 -313.2128 -313.2128 -0.0057457026 0.10868722 -0.021451086 -0.10447324 -313.2128 0 6200 -313.2128 -313.2128 0.021052167 -0.0014246216 0.02342193 0.041159191 -313.2128 0 6240 -313.2128 -313.2128 0.0008676688 0.00012269322 0.0015025623 0.00097775088 -313.2128 0 Loop time of 6.79385 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.212600829 -313.212801805 -313.212801805 Force two-norm initial, final = 0.616128 9.88285e-06 Force max component initial, final = 0.444852 2.18103e-06 Final line search alpha, max atom move = 1 2.18103e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1807 | 6.1807 | 6.1807 | 0.0 | 90.97 Neigh | 0.098901 | 0.098901 | 0.098901 | 0.0 | 1.46 Comm | 0.14016 | 0.14016 | 0.14016 | 0.0 | 2.06 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.373 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6240 -313.18376 -313.18376 37.452684 -385.88206 329.66137 168.57875 -313.18376 0 6300 -313.1842 -313.1842 -21.37065 1.3096168 -22.813473 -42.608094 -313.1842 0 6400 -313.18422 -313.18422 -0.58572949 -0.56463532 0.43278695 -1.6253401 -313.18422 0 6500 -313.18423 -313.18423 -0.59045437 -0.55103815 0.13821488 -1.3585399 -313.18423 0 6600 -313.18423 -313.18423 -0.13230955 0.07432246 -0.14274873 -0.32850237 -313.18423 0 6700 -313.18423 -313.18423 -0.0061034074 0.0047276979 -0.0089334635 -0.014104457 -313.18423 0 6800 -313.18423 -313.18423 -0.00018301991 9.6908723e-05 -0.00018248976 -0.00046347869 -313.18423 0 6900 -313.18423 -313.18423 -6.0249463e-05 6.7751626e-05 -0.00018026103 -6.823899e-05 -313.18423 0 7000 -313.18423 -313.18423 8.7047721e-08 1.2962171e-07 1.9686603e-07 -6.5344577e-08 -313.18423 0 7059 -313.18423 -313.18423 -4.3423241e-09 -1.3245301e-08 -3.5772627e-09 3.7955915e-09 -313.18423 0 Loop time of 13.9506 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.183757818 -313.184225563 -313.184225563 Force two-norm initial, final = 0.651351 2.39348e-11 Force max component initial, final = 0.467946 1.6069e-11 Final line search alpha, max atom move = 1 1.6069e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.649 | 12.649 | 12.649 | 0.0 | 90.67 Neigh | 0.33701 | 0.33701 | 0.33701 | 0.0 | 2.42 Comm | 0.22234 | 0.22234 | 0.22234 | 0.0 | 1.59 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0019503 | 0.0019503 | 0.0019503 | 0.0 | 0.01 Other | | 0.7404 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 7059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7059 -313.14769 -313.14769 71.539383 -325.57052 308.33323 231.85544 -313.14769 0 7100 -313.1482 -313.1482 4.6979357 -1.0017591 28.596065 -13.500499 -313.1482 0 7200 -313.14824 -313.14824 -0.75632879 -0.51611411 -0.8729963 -0.87987596 -313.14824 0 7300 -313.14824 -313.14824 1.8115268 2.6866842 2.2246123 0.52328381 -313.14824 0 7400 -313.14824 -313.14824 0.025825749 0.052606887 -0.10565017 0.13052053 -313.14824 0 7500 -313.14824 -313.14824 -0.039645777 -0.068251652 -0.071194942 0.020509264 -313.14824 0 7600 -313.14824 -313.14824 -0.016404756 -0.044509367 0.01207124 -0.016776142 -313.14824 0 7700 -313.14824 -313.14824 -0.021007549 -0.0063893392 -0.049042722 -0.0075905843 -313.14824 0 7800 -313.14824 -313.14824 0.00068980866 0.010428658 -0.011197752 0.0028385196 -313.14824 0 7900 -313.14824 -313.14824 2.3401922e-05 1.5883509e-05 2.7642546e-05 2.6679711e-05 -313.14824 0 7943 -313.14824 -313.14824 -2.0550305e-05 -1.473593e-05 -1.8172885e-05 -2.8742099e-05 -313.14824 0 Loop time of 15.0397 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.147686191 -313.148244297 -313.148244297 Force two-norm initial, final = 0.617914 6.26103e-08 Force max component initial, final = 0.39487 3.48582e-08 Final line search alpha, max atom move = 1 3.48582e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.448 | 13.448 | 13.448 | 0.0 | 89.41 Neigh | 0.54019 | 0.54019 | 0.54019 | 0.0 | 3.59 Comm | 0.18912 | 0.18912 | 0.18912 | 0.0 | 1.26 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.01 Other | | 0.8604 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7943 -313.10995 -313.10995 72.445033 -315.33558 261.82506 270.84562 -313.10995 0 8000 -313.1107 -313.1107 -3.9522613 -13.759768 -4.2161579 6.1191424 -313.1107 0 8100 -313.1108 -313.1108 -3.5177029 -7.6825271 -4.1511787 1.2805972 -313.1108 0 8200 -313.1108 -313.1108 -1.3999056 1.608622 -2.3291969 -3.4791419 -313.1108 0 8300 -313.1108 -313.1108 0.21364547 -3.6115783 2.0260621 2.2264526 -313.1108 0 8400 -313.1108 -313.1108 0.10096629 -0.28397217 -0.014641767 0.60151281 -313.1108 0 8500 -313.11081 -313.11081 0.044504215 -0.025305757 -0.10659236 0.26541077 -313.11081 0 8600 -313.11081 -313.11081 -0.031552713 -0.11893797 -0.017732381 0.042012214 -313.11081 0 8700 -313.11081 -313.11081 -0.027739865 -0.041519435 -0.020599025 -0.021101135 -313.11081 0 8800 -313.11081 -313.11081 -0.00018568757 -0.002265654 -0.0010298656 0.0027384569 -313.11081 0 8871 -313.11081 -313.11081 -0.00015482121 -6.6795784e-05 -0.00014770957 -0.00024995828 -313.11081 0 Loop time of 15.8554 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.109951514 -313.110805125 -313.110805125 Force two-norm initial, final = 0.602788 3.62581e-07 Force max component initial, final = 0.382493 3.03164e-07 Final line search alpha, max atom move = 1 3.03164e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.414 | 14.414 | 14.414 | 0.0 | 90.91 Neigh | 0.47629 | 0.47629 | 0.47629 | 0.0 | 3.00 Comm | 0.26197 | 0.26197 | 0.26197 | 0.0 | 1.65 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0020916 | 0.0020916 | 0.0020916 | 0.0 | 0.01 Other | | 0.7008 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 8871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8871 -313.0763 -313.0763 13.234867 -354.25028 206.11073 187.84415 -313.0763 0 8900 -313.07671 -313.07671 5.168395 13.343716 -20.195039 22.356508 -313.07671 0 9000 -313.07673 -313.07673 -1.6919427 0.39058669 -3.727809 -1.7386059 -313.07673 0 9100 -313.07673 -313.07673 -0.0061626358 0.019853084 -0.077665642 0.03932465 -313.07673 0 9200 -313.07673 -313.07673 0.0050872627 -0.0032634771 0.0014181438 0.017107121 -313.07673 0 9300 -313.07673 -313.07673 0.0058008636 0.0095869012 0.0019008891 0.0059148005 -313.07673 0 9400 -313.07673 -313.07673 -5.3891734e-06 -8.6286549e-06 -1.1834344e-05 4.2954791e-06 -313.07673 0 9419 -313.07673 -313.07673 -8.0783761e-07 -7.9245622e-07 -9.2251697e-07 -7.0853962e-07 -313.07673 0 Loop time of 9.20889 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.076295785 -313.076734506 -313.076734506 Force two-norm initial, final = 0.552581 3.13844e-09 Force max component initial, final = 0.429782 1.11901e-09 Final line search alpha, max atom move = 1 1.11901e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2918 | 8.2918 | 8.2918 | 0.0 | 90.04 Neigh | 0.14655 | 0.14655 | 0.14655 | 0.0 | 1.59 Comm | 0.18542 | 0.18542 | 0.18542 | 0.0 | 2.01 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.01 Other | | 0.5836 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9419 -313.04895 -313.04895 112.87013 -196.29899 161.3108 373.59858 -313.04895 0 9500 -313.04964 -313.04964 -3.3791722 -2.2493222 4.3001381 -12.188333 -313.04964 0 9600 -313.04967 -313.04967 -0.39439554 1.9258892 -7.4383216 4.3292459 -313.04967 0 9700 -313.04967 -313.04967 1.8953214 3.1200161 -3.0977506 5.6636987 -313.04967 0 9800 -313.04968 -313.04968 2.1402232 1.4303831 1.8701402 3.1201463 -313.04968 0 9900 -313.04968 -313.04968 -0.0017247903 -0.00092434976 0.0044707928 -0.008720814 -313.04968 0 9930 -313.04968 -313.04968 -0.0075193929 0.00040713046 -0.013477941 -0.0094873683 -313.04968 0 Loop time of 9.00054 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.048952326 -313.049679011 -313.049679011 Force two-norm initial, final = 0.553541 2.25638e-05 Force max component initial, final = 0.453265 1.63528e-05 Final line search alpha, max atom move = 1 1.63528e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8189 | 7.8189 | 7.8189 | 0.0 | 86.87 Neigh | 0.55951 | 0.55951 | 0.55951 | 0.0 | 6.22 Comm | 0.20864 | 0.20864 | 0.20864 | 0.0 | 2.32 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.01 Other | | 0.4121 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 105 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 : 9930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9930 -313.03165 -313.03165 20.601133 -144.86655 95.211094 111.45885 -313.03165 0 10000 -313.03178 -313.03178 -2.4302577 -5.9519769 -0.46022175 -0.87857434 -313.03178 0 10100 -313.03178 -313.03178 0.20576766 -0.040505743 0.67697407 -0.019165358 -313.03178 0 10200 -313.03178 -313.03178 -0.01318259 -0.019534225 0.010761328 -0.030774874 -313.03178 0 10300 -313.03178 -313.03178 -0.012386589 -0.0033254424 -0.0065401784 -0.027294146 -313.03178 0 10400 -313.03178 -313.03178 -7.7320228e-07 7.5884876e-06 5.1008927e-06 -1.5008987e-05 -313.03178 0 10486 -313.03178 -313.03178 -9.2930901e-08 2.8484825e-07 -4.1509047e-07 -1.4855048e-07 -313.03178 0 Loop time of 9.24801 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031652573 -313.031784177 -313.031784177 Force two-norm initial, final = 0.25396 6.47101e-10 Force max component initial, final = 0.175785 5.03654e-10 Final line search alpha, max atom move = 1 5.03654e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3791 | 8.3791 | 8.3791 | 0.0 | 90.60 Neigh | 0.11385 | 0.11385 | 0.11385 | 0.0 | 1.23 Comm | 0.11914 | 0.11914 | 0.11914 | 0.0 | 1.29 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.01 Other | | 0.6345 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 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 : 10486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10486 -313.02456 -313.02456 21.680942 -18.953199 37.088693 46.907332 -313.02456 0 10500 -313.02458 -313.02458 -20.436422 -21.431857 -19.363466 -20.513944 -313.02458 0 10600 -313.02458 -313.02458 1.0035748 1.2609275 0.8775227 0.87227407 -313.02458 0 10700 -313.02458 -313.02458 -0.56320563 -0.48083759 -0.36063378 -0.84814552 -313.02458 0 10800 -313.02458 -313.02458 -0.0018579301 0.0015290457 0.0043908915 -0.011493727 -313.02458 0 10900 -313.02458 -313.02458 0.00020913656 -0.00015452095 0.00076492132 1.7009298e-05 -313.02458 0 10927 -313.02458 -313.02458 -3.3133498e-05 -5.7037318e-05 -2.2402854e-05 -1.9960322e-05 -313.02458 0 Loop time of 7.33348 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024557496 -313.024582037 -313.024582037 Force two-norm initial, final = 0.0787572 9.26371e-08 Force max component initial, final = 0.0569202 6.92158e-08 Final line search alpha, max atom move = 1 6.92158e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6632 | 6.6632 | 6.6632 | 0.0 | 90.86 Neigh | 0.10998 | 0.10998 | 0.10998 | 0.0 | 1.50 Comm | 0.096809 | 0.096809 | 0.096809 | 0.0 | 1.32 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.01 Other | | 0.4623 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 10927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10927 -313.03022 -313.03022 -21.598004 -8.860095 -21.433193 -34.500724 -313.03022 0 11000 -313.03023 -313.03023 0.73536383 -0.51876881 -0.11744966 2.8423099 -313.03023 0 11100 -313.03023 -313.03023 0.057379479 0.72476761 0.42718914 -0.97981831 -313.03023 0 11200 -313.03023 -313.03023 0.70667009 0.95182607 0.63283129 0.53535292 -313.03023 0 11300 -313.03023 -313.03023 -0.0055947229 -0.00014294268 -0.010811752 -0.0058294744 -313.03023 0 11400 -313.03023 -313.03023 6.3931172e-05 0.00089067169 -0.00016279848 -0.0005360797 -313.03023 0 11500 -313.03023 -313.03023 -8.6306489e-07 -1.8894188e-05 -9.3442608e-06 2.5649254e-05 -313.03023 0 11600 -313.03023 -313.03023 3.4304588e-08 1.9908465e-07 -2.1358827e-07 1.1741739e-07 -313.03023 0 11700 -313.03023 -313.03023 -2.3818162e-08 -1.6147602e-08 -2.5452787e-08 -2.9854097e-08 -313.03023 0 11719 -313.03023 -313.03023 2.1902401e-09 -5.1475342e-09 1.1976646e-09 1.052059e-08 -313.03023 0 Loop time of 13.0929 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.030215046 -313.030228393 -313.030228393 Force two-norm initial, final = 0.0524239 1.79262e-11 Force max component initial, final = 0.0418665 1.27665e-11 Final line search alpha, max atom move = 1 1.27665e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.901 | 11.901 | 11.901 | 0.0 | 90.90 Neigh | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.84 Comm | 0.26529 | 0.26529 | 0.26529 | 0.0 | 2.03 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.01 Other | | 0.8137 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11719 -313.04722 -313.04722 -21.65128 114.99844 -79.162217 -100.79006 -313.04722 0 11800 -313.04731 -313.04731 0.53812009 1.7468947 -0.088279087 -0.044255328 -313.04731 0 11900 -313.04731 -313.04731 -0.57323364 -0.94373067 -1.0606798 0.28470959 -313.04731 0 12000 -313.04731 -313.04731 0.074506826 -0.35596499 0.15864445 0.42084102 -313.04731 0 12100 -313.04731 -313.04731 0.11429338 0.46317275 0.21199671 -0.33228933 -313.04731 0 12200 -313.04731 -313.04731 0.0035503849 0.0038563027 0.0044895616 0.0023052904 -313.04731 0 12300 -313.04731 -313.04731 3.0117959e-05 1.8116666e-05 3.0299011e-05 4.19382e-05 -313.04731 0 12372 -313.04731 -313.04731 4.3441296e-06 1.1068894e-05 -2.0160756e-06 3.9795705e-06 -313.04731 0 Loop time of 10.8502 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.047218107 -313.047313641 -313.047313641 Force two-norm initial, final = 0.212155 1.46157e-08 Force max component initial, final = 0.139546 1.34299e-08 Final line search alpha, max atom move = 1 1.34299e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8732 | 9.8732 | 9.8732 | 0.0 | 91.00 Neigh | 0.095799 | 0.095799 | 0.095799 | 0.0 | 0.88 Comm | 0.23405 | 0.23405 | 0.23405 | 0.0 | 2.16 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.01 Other | | 0.6454 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12372 -313.07416 -313.07416 -87.199145 118.09461 -157.63262 -222.05942 -313.07416 0 12400 -313.07448 -313.07448 9.7472011 7.258686 18.58296 3.3999571 -313.07448 0 12500 -313.07452 -313.07452 2.2053033 1.964122 4.3369395 0.31484829 -313.07452 0 12600 -313.07453 -313.07453 0.58480593 -0.75005998 0.87025166 1.6342261 -313.07453 0 12700 -313.07453 -313.07453 0.36184773 0.58343871 1.0645663 -0.56246186 -313.07453 0 12800 -313.07453 -313.07453 -0.17535124 0.57842386 -0.29466899 -0.80980859 -313.07453 0 12900 -313.07453 -313.07453 -0.0038461071 -0.00391299 -0.0057390294 -0.001886302 -313.07453 0 12910 -313.07453 -313.07453 -0.0015030753 0.0018771901 0.0037499359 -0.010136352 -313.07453 0 Loop time of 9.13407 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.074164081 -313.074528345 -313.074528345 Force two-norm initial, final = 0.366111 1.37452e-05 Force max component initial, final = 0.269452 1.22999e-05 Final line search alpha, max atom move = 1 1.22999e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2298 | 8.2298 | 8.2298 | 0.0 | 90.10 Neigh | 0.27359 | 0.27359 | 0.27359 | 0.0 | 3.00 Comm | 0.23437 | 0.23437 | 0.23437 | 0.0 | 2.57 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.01 Other | | 0.3949 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 48 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 : 12910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12910 -313.10956 -313.10956 -97.663098 189.73936 -212.71323 -270.01543 -313.10956 0 13000 -313.1101 -313.1101 7.4444116 18.734537 -0.068414057 3.6671121 -313.1101 0 13100 -313.11011 -313.11011 0.38917003 0.76519111 0.85177785 -0.44945887 -313.11011 0 13200 -313.11011 -313.11011 -0.018449617 0.05738882 -0.037922909 -0.074814762 -313.11011 0 13300 -313.11011 -313.11011 0.0043156879 0.0077485151 0.0065035381 -0.0013049896 -313.11011 0 13400 -313.11011 -313.11011 5.5658591e-05 1.6301881e-05 3.1574369e-05 0.00011909952 -313.11011 0 13443 -313.11011 -313.11011 -5.1360598e-07 1.3836203e-05 -3.4365621e-06 -1.1940459e-05 -313.11011 0 Loop time of 9.60285 on 1 procs for 533 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 = -313.109560691 -313.110111041 -313.110111041 Force two-norm initial, final = 0.483344 2.2656e-08 Force max component initial, final = 0.327604 1.67817e-08 Final line search alpha, max atom move = 1 1.67817e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4217 | 8.4217 | 8.4217 | 0.0 | 87.70 Neigh | 0.45886 | 0.45886 | 0.45886 | 0.0 | 4.78 Comm | 0.14729 | 0.14729 | 0.14729 | 0.0 | 1.53 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.01 Other | | 0.5735 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13443 -313.14908 -313.14908 -48.596011 328.61708 -241.03444 -233.37067 -313.14908 0 13500 -313.14962 -313.14962 -5.6993636 -1.4661009 -11.261055 -4.3709348 -313.14962 0 13600 -313.14963 -313.14963 1.283227 1.573296 -2.3106652 4.5870503 -313.14963 0 13700 -313.14964 -313.14964 0.096120551 -0.82985892 2.1666449 -1.0484244 -313.14964 0 13800 -313.14964 -313.14964 0.018044386 -0.033542897 -0.1138839 0.20155995 -313.14964 0 13900 -313.14964 -313.14964 -0.034251048 -0.011039672 -0.036833778 -0.054879696 -313.14964 0 14000 -313.14964 -313.14964 -0.00025169055 -0.00023915827 0.00029573353 -0.00081164691 -313.14964 0 14030 -313.14964 -313.14964 -0.00055916468 -0.00080715043 -0.0021832234 0.0013128798 -313.14964 0 Loop time of 10.6009 on 1 procs for 587 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 = -313.149079648 -313.149636386 -313.149636386 Force two-norm initial, final = 0.57595 3.35648e-06 Force max component initial, final = 0.398651 2.64892e-06 Final line search alpha, max atom move = 1 2.64892e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.398 | 9.398 | 9.398 | 0.0 | 88.65 Neigh | 0.37154 | 0.37154 | 0.37154 | 0.0 | 3.50 Comm | 0.19127 | 0.19127 | 0.19127 | 0.0 | 1.80 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.01 Other | | 0.6386 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 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 : 14030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14030 -313.18635 -313.18635 -71.656061 307.70668 -293.95674 -228.71812 -313.18635 0 14100 -313.1869 -313.1869 -1.1328717 3.5834502 -4.9066393 -2.075426 -313.1869 0 14200 -313.18691 -313.18691 1.040526 1.5769677 1.0333972 0.51121324 -313.18691 0 14300 -313.18691 -313.18691 0.41089863 0.47301487 0.5548444 0.20483663 -313.18691 0 14400 -313.18691 -313.18691 -0.0052887458 0.049548711 -0.0024035124 -0.063011436 -313.18691 0 14500 -313.18691 -313.18691 -0.0019204533 -0.0059159656 0.0010278111 -0.00087320527 -313.18691 0 14502 -313.18691 -313.18691 0.00080844799 0.00015522588 0.00094008296 0.0013300351 -313.18691 0 Loop time of 8.51056 on 1 procs for 472 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 = -313.186349454 -313.186911537 -313.186911537 Force two-norm initial, final = 0.592038 7.13944e-06 Force max component initial, final = 0.373259 1.61346e-06 Final line search alpha, max atom move = 1 1.61346e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.801 | 7.801 | 7.801 | 0.0 | 91.66 Neigh | 0.19368 | 0.19368 | 0.19368 | 0.0 | 2.28 Comm | 0.18245 | 0.18245 | 0.18245 | 0.0 | 2.14 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.01 Other | | 0.3322 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 Neighbor list builds = 44 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 : 14502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14502 -313.21667 -313.21667 -63.38044 319.90813 -328.86572 -181.18373 -313.21667 0 14600 -313.21709 -313.21709 -7.5596748 -17.204729 -4.8786566 -0.59563866 -313.21709 0 14700 -313.21709 -313.21709 0.49680329 0.55613998 0.028365343 0.90590454 -313.21709 0 14800 -313.21709 -313.21709 0.44479865 0.78188951 0.23804247 0.31446397 -313.21709 0 14900 -313.21709 -313.21709 -0.49409155 -0.84364486 -0.66282085 0.024191051 -313.21709 0 15000 -313.21709 -313.21709 -0.032143592 -0.032631495 -0.024465576 -0.039333703 -313.21709 0 15100 -313.21709 -313.21709 -0.086732882 -0.13219419 -0.10637122 -0.021633242 -313.21709 0 15185 -313.21709 -313.21709 0.033142121 0.045169425 0.03616341 0.018093527 -313.21709 0 Loop time of 12.1464 on 1 procs for 683 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 = -313.216665059 -313.217093982 -313.217093982 Force two-norm initial, final = 0.602218 0.000100034 Force max component initial, final = 0.398887 5.47636e-05 Final line search alpha, max atom move = 1 5.47636e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 91.02 Neigh | 0.20001 | 0.20001 | 0.20001 | 0.0 | 1.65 Comm | 0.19678 | 0.19678 | 0.19678 | 0.0 | 1.62 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.01 Other | | 0.6926 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15185 -313.23273 -313.23273 -59.38092 351.64748 -340.40283 -189.38742 -313.23273 0 15200 -313.233 -313.233 -19.749774 -20.449201 -44.662166 5.8620456 -313.233 0 15300 -313.23305 -313.23305 0.38952161 -2.1934389 0.61030762 2.7516961 -313.23305 0 15400 -313.23305 -313.23305 -0.56779094 -0.18335801 0.70263666 -2.2226515 -313.23305 0 15500 -313.23305 -313.23305 0.35410364 0.11074232 0.16673683 0.78483176 -313.23305 0 15600 -313.23305 -313.23305 -0.25409152 0.019600826 -0.21787839 -0.56399701 -313.23305 0 15700 -313.23305 -313.23305 -0.012911335 -0.015971654 -0.018209701 -0.0045526491 -313.23305 0 15800 -313.23305 -313.23305 -0.0039719682 -0.0032732581 -0.003532173 -0.0051104734 -313.23305 0 15900 -313.23305 -313.23305 -1.4887056e-07 -1.0885996e-05 1.9376706e-05 -8.9373219e-06 -313.23305 0 15986 -313.23305 -313.23305 5.7900498e-09 -3.5058616e-08 2.3484323e-08 2.8944442e-08 -313.23305 0 Loop time of 14.1125 on 1 procs for 801 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 = -313.23273416 -313.233054538 -313.233054538 Force two-norm initial, final = 0.637709 6.25758e-11 Force max component initial, final = 0.426484 4.25003e-11 Final line search alpha, max atom move = 1 4.25003e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.929 | 12.929 | 12.929 | 0.0 | 91.62 Neigh | 0.17158 | 0.17158 | 0.17158 | 0.0 | 1.22 Comm | 0.22049 | 0.22049 | 0.22049 | 0.0 | 1.56 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.16 Other | | 0.7689 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 15986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15986 -313.22787 -313.22787 47.003254 330.43493 -318.41316 128.98799 -313.22787 0 16000 -313.22816 -313.22816 -42.915429 -4.8465716 -76.428401 -47.471313 -313.22816 0 16100 -313.22831 -313.22831 -3.9258412 -5.2225816 -6.7230236 0.16808145 -313.22831 0 16200 -313.22834 -313.22834 -0.28532771 -0.41777689 -1.1140239 0.67581763 -313.22834 0 16300 -313.22834 -313.22834 1.2858373 -0.44189518 -0.79499869 5.0944057 -313.22834 0 16400 -313.22835 -313.22835 -0.014801158 -0.020294674 -0.022399197 -0.0017096037 -313.22835 0 16404 -313.22835 -313.22835 -0.014991058 -0.014572348 -0.018542821 -0.011858006 -313.22835 0 Loop time of 7.71723 on 1 procs for 418 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 = -313.227874408 -313.228345328 -313.228345328 Force two-norm initial, final = 0.579122 4.48616e-05 Force max component initial, final = 0.400725 2.24963e-05 Final line search alpha, max atom move = 1 2.24963e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7529 | 6.7529 | 6.7529 | 0.0 | 87.50 Neigh | 0.41694 | 0.41694 | 0.41694 | 0.0 | 5.40 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 1.88 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.021254 | 0.021254 | 0.021254 | 0.0 | 0.28 Other | | 0.3807 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16404 -313.19744 -313.19744 37.934444 277.66232 -345.33914 181.48016 -313.19744 0 16500 -313.19816 -313.19816 2.5125457 3.7785525 -0.7978065 4.5568911 -313.19816 0 16600 -313.19818 -313.19818 1.7908756 3.8257978 1.210945 0.33588405 -313.19818 0 16700 -313.19819 -313.19819 -0.78635022 -0.77498327 -2.4042023 0.82013487 -313.19819 0 16800 -313.19819 -313.19819 -0.089099193 -0.085034191 -0.075810809 -0.10645258 -313.19819 0 16900 -313.19819 -313.19819 -0.10724873 -0.13821884 -0.076670943 -0.1068564 -313.19819 0 17000 -313.19819 -313.19819 -0.0010361126 -0.0083941474 0.0010431407 0.004242669 -313.19819 0 17024 -313.19819 -313.19819 -5.4685627e-06 -0.00013869131 -2.8494979e-05 0.0001507806 -313.19819 0 Loop time of 11.0456 on 1 procs for 620 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 = -313.197436956 -313.198185964 -313.198185964 Force two-norm initial, final = 0.58485 9.6262e-07 Force max component initial, final = 0.418825 2.03007e-07 Final line search alpha, max atom move = 1 2.03007e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6955 | 9.6955 | 9.6955 | 0.0 | 87.78 Neigh | 0.36583 | 0.36583 | 0.36583 | 0.0 | 3.31 Comm | 0.30142 | 0.30142 | 0.30142 | 0.0 | 2.73 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.01 Other | | 0.6813 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 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 : 17024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17024 -313.13933 -313.13933 98.63684 239.84258 -301.98574 358.05368 -313.13933 0 17100 -313.14052 -313.14052 2.5104809 -17.471492 11.135076 13.867858 -313.14052 0 17200 -313.14053 -313.14053 -0.68331731 -0.55116062 -0.78560273 -0.71318859 -313.14053 0 17300 -313.14053 -313.14053 -0.44457778 -0.31500523 -0.65113333 -0.36759479 -313.14053 0 17400 -313.14053 -313.14053 -0.072641059 -0.054519816 -0.07247736 -0.090926 -313.14053 0 17456 -313.14053 -313.14053 -0.00061827417 -0.00040336926 -0.00062872582 -0.00082272742 -313.14053 0 Loop time of 7.757 on 1 procs for 432 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 = -313.139327641 -313.140533483 -313.140533483 Force two-norm initial, final = 0.652219 1.55985e-06 Force max component initial, final = 0.434313 9.97857e-07 Final line search alpha, max atom move = 1 9.97857e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.06 | 7.06 | 7.06 | 0.0 | 91.01 Neigh | 0.22163 | 0.22163 | 0.22163 | 0.0 | 2.86 Comm | 0.10265 | 0.10265 | 0.10265 | 0.0 | 1.32 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Other | | 0.3717 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 17456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17456 -313.054 -313.054 132.14215 137.50916 -276.00177 534.91906 -313.054 0 17500 -313.05633 -313.05633 2.3328034 1.9889833 1.7554037 3.254023 -313.05633 0 17600 -313.05642 -313.05642 -0.4086722 -0.31550082 -0.19165935 -0.71885643 -313.05642 0 17700 -313.05642 -313.05642 -1.1761993 0.8652252 -3.4049709 -0.9888521 -313.05642 0 17800 -313.05642 -313.05642 -0.14090534 -0.080368815 -0.29880447 -0.043542746 -313.05642 0 17900 -313.05642 -313.05642 -7.9948193e-05 -0.0013436505 0.0010922872 1.1518691e-05 -313.05642 0 17907 -313.05642 -313.05642 0.00058134024 -0.0010759898 0.0028602753 -4.026481e-05 -313.05642 0 Loop time of 8.08873 on 1 procs for 451 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 = -313.054003484 -313.056418085 -313.056418085 Force two-norm initial, final = 0.774138 3.93183e-06 Force max component initial, final = 0.648932 3.47137e-06 Final line search alpha, max atom move = 1 3.47137e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.295 | 7.295 | 7.295 | 0.0 | 90.19 Neigh | 0.15257 | 0.15257 | 0.15257 | 0.0 | 1.89 Comm | 0.13974 | 0.13974 | 0.13974 | 0.0 | 1.73 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.01 Other | | 0.5003 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 44 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 : 17907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17907 -312.94477 -312.94477 190.83394 67.075416 -242.27625 747.70267 -312.94477 0 18000 -312.94893 -312.94893 0.20890109 2.7678906 0.4714194 -2.6126068 -312.94893 0 18100 -312.94895 -312.94895 -1.3359146 -4.7268705 -1.8569165 2.5760431 -312.94895 0 18200 -312.94896 -312.94896 -0.15964158 -0.4685185 -0.37079316 0.36038692 -312.94896 0 18300 -312.94896 -312.94896 0.0098222849 0.022138297 -0.0038374952 0.011166053 -312.94896 0 18400 -312.94896 -312.94896 0.012589978 0.010996195 0.010973371 0.015800367 -312.94896 0 18500 -312.94896 -312.94896 -2.2511669e-07 3.123778e-07 7.1792684e-06 -8.1669963e-06 -312.94896 0 18570 -312.94896 -312.94896 1.0009961e-05 1.6617666e-05 5.5253107e-06 7.8869049e-06 -312.94896 0 Loop time of 11.9153 on 1 procs for 663 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 = -312.944767311 -312.948957086 -312.948957086 Force two-norm initial, final = 0.9904 2.34483e-08 Force max component initial, final = 0.90723 2.01686e-08 Final line search alpha, max atom move = 1 2.01686e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 86.82 Neigh | 0.49469 | 0.49469 | 0.49469 | 0.0 | 4.15 Comm | 0.25571 | 0.25571 | 0.25571 | 0.0 | 2.15 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.18 Other | | 0.798 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 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 : 18570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18570 -312.81971 -312.81971 212.84555 -29.334894 -203.22321 871.09474 -312.81971 0 18600 -312.82465 -312.82465 -38.87137 -50.93824 -30.955395 -34.720476 -312.82465 0 18700 -312.82517 -312.82517 6.7928866 -16.581415 10.534477 26.425598 -312.82517 0 18800 -312.82519 -312.82519 -0.13359412 0.16258393 -7.6507961 7.0874298 -312.82519 0 18900 -312.82519 -312.82519 -2.7210373 -1.3764249 -6.8653602 0.078673158 -312.82519 0 19000 -312.8252 -312.8252 -0.0076997126 -0.23796233 0.028440879 0.18642231 -312.8252 0 19100 -312.8252 -312.8252 -0.04762933 -0.045560447 -0.01702151 -0.080306032 -312.8252 0 19200 -312.8252 -312.8252 0.00073217496 0.00062877451 6.9587684e-05 0.0014981627 -312.8252 0 19300 -312.8252 -312.8252 0.00014748426 0.00031262454 0.00034917943 -0.00021935118 -312.8252 0 19391 -312.8252 -312.8252 -4.0762615e-08 -2.1448439e-08 -9.1112721e-08 -9.7266859e-09 -312.8252 0 Loop time of 15.1608 on 1 procs for 821 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 = -312.819707854 -312.825195069 -312.825195069 Force two-norm initial, final = 1.1258 1.30416e-10 Force max component initial, final = 1.05723 1.10627e-10 Final line search alpha, max atom move = 1 1.10627e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.236 | 13.236 | 13.236 | 0.0 | 87.30 Neigh | 0.76296 | 0.76296 | 0.76296 | 0.0 | 5.03 Comm | 0.28652 | 0.28652 | 0.28652 | 0.0 | 1.89 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.038485 | 0.038485 | 0.038485 | 0.0 | 0.25 Other | | 0.8368 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 Neighbor list builds = 159 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19391 -312.68524 -312.68524 173.50261 -187.46282 -185.90558 893.87623 -312.68524 0 19400 -312.68981 -312.68981 -84.072062 -33.8749 -124.52679 -93.814499 -312.68981 0 19500 -312.69115 -312.69115 2.9558032 6.6876417 7.4332294 -5.2534616 -312.69115 0 19600 -312.69118 -312.69118 0.1650311 -1.5863731 1.9073926 0.1740738 -312.69118 0 19700 -312.69118 -312.69118 -0.19828863 0.52093381 -0.36363683 -0.75216288 -312.69118 0 19800 -312.69118 -312.69118 0.25933002 0.17141132 0.33974709 0.26683166 -312.69118 0 19900 -312.69118 -312.69118 0.026254603 0.032418426 0.019847692 0.02649769 -312.69118 0 19930 -312.69118 -312.69118 -0.035344059 -0.04164019 -0.021880482 -0.042511505 -312.69118 0 Loop time of 10.203 on 1 procs for 539 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 = -312.685235843 -312.6911775 -312.6911775 Force two-norm initial, final = 1.17507 7.77628e-05 Force max component initial, final = 1.0852 5.15974e-05 Final line search alpha, max atom move = 1 5.15974e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4511 | 8.4511 | 8.4511 | 0.0 | 82.83 Neigh | 1.0389 | 1.0389 | 1.0389 | 0.0 | 10.18 Comm | 0.19356 | 0.19356 | 0.19356 | 0.0 | 1.90 Output | 0.016495 | 0.016495 | 0.016495 | 0.0 | 0.16 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.01 Other | | 0.5017 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 Neighbor list builds = 143 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 : 19930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19930 -312.5462 -312.5462 182.43414 -241.79001 -148.81454 937.90697 -312.5462 0 20000 -312.5524 -312.5524 6.9123235 -21.12986 68.889611 -27.022781 -312.5524 0 20100 -312.55249 -312.55249 -1.3137326 -0.59015192 -1.2290417 -2.1220043 -312.55249 0 20200 -312.5525 -312.5525 0.12096444 0.26063813 0.015716561 0.086538627 -312.5525 0 20300 -312.5525 -312.5525 -0.0023352845 0.0061140402 -0.0082022815 -0.0049176122 -312.5525 0 20400 -312.5525 -312.5525 -0.0053665548 -0.00099614186 -0.0090856095 -0.0060179131 -312.5525 0 20500 -312.5525 -312.5525 -0.00057387042 -0.00060340399 -0.00080492825 -0.00031327902 -312.5525 0 20600 -312.5525 -312.5525 -1.786695e-05 -2.7965214e-05 -1.4783607e-05 -1.0852027e-05 -312.5525 0 20627 -312.5525 -312.5525 5.6476054e-07 -7.533625e-06 1.1002634e-05 -1.7747269e-06 -312.5525 0 Loop time of 12.5931 on 1 procs for 697 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 = -312.546204971 -312.552496367 -312.552496367 Force two-norm initial, final = 1.23434 1.64366e-08 Force max component initial, final = 1.13896 1.3365e-08 Final line search alpha, max atom move = 1 1.3365e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.099 | 11.099 | 11.099 | 0.0 | 88.14 Neigh | 0.60769 | 0.60769 | 0.60769 | 0.0 | 4.83 Comm | 0.1743 | 0.1743 | 0.1743 | 0.0 | 1.38 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.01 Other | | 0.7101 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 20627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20627 -312.40938 -312.40938 182.89818 -273.25163 -115.95384 937.89999 -312.40938 0 20700 -312.41535 -312.41535 4.2048056 25.754645 -19.042786 5.9025583 -312.41535 0 20800 -312.41545 -312.41545 0.088385969 4.2959106 -0.37581662 -3.6549361 -312.41545 0 20900 -312.41545 -312.41545 -1.8953976 -2.6201337 -0.43743336 -2.6286259 -312.41545 0 21000 -312.41545 -312.41545 -0.19546791 1.0049482 -1.4950844 -0.096267547 -312.41545 0 21100 -312.41545 -312.41545 0.15882768 0.076006528 0.30372813 0.096748378 -312.41545 0 21200 -312.41545 -312.41545 0.0011342045 -0.0025127079 -0.00035529023 0.0062706117 -312.41545 0 21300 -312.41545 -312.41545 -0.00013019214 -0.0001818737 -6.5368619e-05 -0.00014333409 -312.41545 0 21400 -312.41545 -312.41545 2.1960696e-08 1.6478201e-09 1.0056582e-07 -3.6331548e-08 -312.41545 0 21415 -312.41545 -312.41545 8.2487089e-10 8.0161841e-09 -1.4532806e-09 -4.0882909e-09 -312.41545 0 Loop time of 14.0713 on 1 procs for 788 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 = -312.409376653 -312.415453854 -312.415453854 Force two-norm initial, final = 1.23797 1.40679e-11 Force max component initial, final = 1.13927 9.74254e-12 Final line search alpha, max atom move = 1 9.74254e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 89.90 Neigh | 0.38362 | 0.38362 | 0.38362 | 0.0 | 2.73 Comm | 0.23449 | 0.23449 | 0.23449 | 0.0 | 1.67 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.13 Other | | 0.7851 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 21415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21415 -312.28012 -312.28012 229.19964 -274.27017 46.69218 915.17692 -312.28012 0 21500 -312.2857 -312.2857 1.5357333 15.157169 -16.295767 5.7457975 -312.2857 0 21600 -312.28575 -312.28575 -0.098975048 0.54707001 0.80247353 -1.6464687 -312.28575 0 21700 -312.28575 -312.28575 1.0313692 3.3087581 1.1214098 -1.3360601 -312.28575 0 21800 -312.28575 -312.28575 0.00085864615 0.040810066 0.021907741 -0.060141869 -312.28575 0 21900 -312.28575 -312.28575 -9.1435109e-05 0.0028871507 -0.0023787153 -0.0007827407 -312.28575 0 22000 -312.28575 -312.28575 -5.2597806e-06 -8.7009994e-06 6.1263386e-05 -6.8341729e-05 -312.28575 0 22100 -312.28575 -312.28575 -1.1642264e-07 1.5459682e-07 3.6239279e-07 -8.6625754e-07 -312.28575 0 22200 -312.28575 -312.28575 -4.3526921e-09 -1.0473288e-08 -9.3023416e-09 6.7175538e-09 -312.28575 0 22206 -312.28575 -312.28575 -5.8183837e-09 -6.321935e-09 -1.3825447e-08 2.6922314e-09 -312.28575 0 Loop time of 14.0896 on 1 procs for 791 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 = -312.280122018 -312.285753841 -312.285753841 Force two-norm initial, final = 1.20328 3.43743e-11 Force max component initial, final = 1.112 1.68023e-11 Final line search alpha, max atom move = 1 1.68023e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 89.79 Neigh | 0.43959 | 0.43959 | 0.43959 | 0.0 | 3.12 Comm | 0.24515 | 0.24515 | 0.24515 | 0.0 | 1.74 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.01 Other | | 0.7526 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 71 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 : 22206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22206 -312.16361 -312.16361 200.3526 -220.09338 -68.366088 889.51727 -312.16361 0 22300 -312.16861 -312.16861 -5.20581 -29.815545 -7.1774361 21.375551 -312.16861 0 22400 -312.16872 -312.16872 -0.6991559 -2.3484761 -0.39147708 0.64248553 -312.16872 0 22500 -312.16872 -312.16872 -1.1938788 -3.4010453 2.7946091 -2.9752003 -312.16872 0 22600 -312.16872 -312.16872 -0.14887865 -0.675154 -0.31596307 0.5444811 -312.16872 0 22700 -312.16872 -312.16872 -0.025649705 -0.0057556178 -0.027777238 -0.04341626 -312.16872 0 22800 -312.16872 -312.16872 -0.0006816372 -0.00096472798 -0.0010096388 -7.0544819e-05 -312.16872 0 22900 -312.16872 -312.16872 -2.9948301e-06 -1.5614791e-05 9.9405695e-06 -3.3102688e-06 -312.16872 0 22989 -312.16872 -312.16872 2.9087411e-08 -1.8584827e-07 2.9218706e-07 -1.9076554e-08 -312.16872 0 Loop time of 14.2407 on 1 procs for 783 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 = -312.163610982 -312.168722943 -312.168722943 Force two-norm initial, final = 1.15147 4.24241e-10 Force max component initial, final = 1.08121 3.55272e-10 Final line search alpha, max atom move = 1 3.55272e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.669 | 12.669 | 12.669 | 0.0 | 88.96 Neigh | 0.44011 | 0.44011 | 0.44011 | 0.0 | 3.09 Comm | 0.36898 | 0.36898 | 0.36898 | 0.0 | 2.59 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.01 Other | | 0.761 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 22989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22989 -312.06372 -312.06372 179.02464 -196.02569 -48.768795 781.86842 -312.06372 0 23000 -312.06651 -312.06651 -5.7431175 23.511296 15.315866 -56.056515 -312.06651 0 23100 -312.0675 -312.0675 -6.7278338 5.9697953 -17.599103 -8.5541935 -312.0675 0 23200 -312.06751 -312.06751 1.0319179 4.6603757 -1.1980629 -0.36655901 -312.06751 0 23300 -312.06751 -312.06751 0.74719834 0.95230706 1.7371224 -0.44783446 -312.06751 0 23400 -312.06752 -312.06752 0.15859235 0.26297954 0.28847855 -0.075681057 -312.06752 0 23500 -312.06752 -312.06752 -0.050047963 -0.25958885 -0.22226979 0.33171475 -312.06752 0 23600 -312.06752 -312.06752 0.036105038 -0.034226524 0.44747695 -0.30493531 -312.06752 0 23700 -312.06752 -312.06752 0.17178292 2.0873884 -0.34842886 -1.2236107 -312.06752 0 23800 -312.06752 -312.06752 0.00013828439 -3.3865393e-05 0.00016272097 0.0002859976 -312.06752 0 23900 -312.06752 -312.06752 3.5241065e-05 6.8955537e-07 0.00035399511 -0.00024896147 -312.06752 0 24000 -312.06752 -312.06752 9.5487403e-07 -5.5519239e-06 3.8165408e-06 4.6000053e-06 -312.06752 0 24100 -312.06752 -312.06752 -1.0890648e-09 -4.3797056e-08 9.0199378e-08 -4.9669517e-08 -312.06752 0 24108 -312.06752 -312.06752 -1.6459877e-08 -6.1994827e-08 -1.6904912e-08 2.9520107e-08 -312.06752 0 Loop time of 19.6725 on 1 procs for 1119 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 = -312.063720899 -312.06751633 -312.06751633 Force two-norm initial, final = 1.01152 1.16758e-10 Force max component initial, final = 0.950713 7.54185e-11 Final line search alpha, max atom move = 1 7.54185e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.745 | 17.745 | 17.745 | 0.0 | 90.20 Neigh | 0.49226 | 0.49226 | 0.49226 | 0.0 | 2.50 Comm | 0.34712 | 0.34712 | 0.34712 | 0.0 | 1.76 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.01 Other | | 1.086 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 24108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24108 -311.98132 -311.98132 141.91027 -182.94853 10.184353 598.49498 -311.98132 0 24200 -311.98361 -311.98361 -15.485196 -13.030531 11.292002 -44.717058 -311.98361 0 24300 -311.98364 -311.98364 0.34346438 2.5288898 0.36153699 -1.8600336 -311.98364 0 24400 -311.98364 -311.98364 -0.26201275 -0.099275249 -0.31984091 -0.36692211 -311.98364 0 24470 -311.98364 -311.98364 -0.029978284 -0.029146442 -0.039372883 -0.021415527 -311.98364 0 Loop time of 6.77477 on 1 procs for 362 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 = -311.98132059 -311.983643572 -311.983643572 Force two-norm initial, final = 0.787148 0.000119907 Force max component initial, final = 0.727985 4.78992e-05 Final line search alpha, max atom move = 1 4.78992e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9733 | 5.9733 | 5.9733 | 0.0 | 88.17 Neigh | 0.29478 | 0.29478 | 0.29478 | 0.0 | 4.35 Comm | 0.18101 | 0.18101 | 0.18101 | 0.0 | 2.67 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.01 Other | | 0.3248 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24470 -311.91699 -311.91699 143.59276 -68.18533 21.316043 477.64758 -311.91699 0 24500 -311.91836 -311.91836 -4.6409183 10.401785 -13.007535 -11.317005 -311.91836 0 24600 -311.91846 -311.91846 -0.33203303 -1.06399 0.13427233 -0.066381399 -311.91846 0 24700 -311.91846 -311.91846 1.1373603 0.56556638 1.9379877 0.9085269 -311.91846 0 24800 -311.91846 -311.91846 -0.068889978 -0.31542737 -0.0091873756 0.11794481 -311.91846 0 24900 -311.91846 -311.91846 0.0037870847 -0.0045515122 0.022099205 -0.0061864387 -311.91846 0 25000 -311.91846 -311.91846 0.00045677729 0.0017704751 -0.00059302817 0.00019288498 -311.91846 0 25100 -311.91846 -311.91846 1.6189867e-05 -2.8556528e-05 0.00010637964 -2.9253508e-05 -311.91846 0 25200 -311.91846 -311.91846 3.5249643e-05 4.0084403e-05 3.3778649e-05 3.1885878e-05 -311.91846 0 25300 -311.91846 -311.91846 1.6373513e-11 -2.0361513e-09 2.4065058e-09 -3.212339e-10 -311.91846 0 25308 -311.91846 -311.91846 2.6108815e-09 1.4537624e-09 5.9593394e-09 4.1954269e-10 -311.91846 0 Loop time of 14.8072 on 1 procs for 838 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 = -311.916994705 -311.918456236 -311.918456236 Force two-norm initial, final = 0.608507 1.18488e-11 Force max component initial, final = 0.581132 7.25176e-12 Final line search alpha, max atom move = 1 7.25176e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.355 | 13.355 | 13.355 | 0.0 | 90.19 Neigh | 0.32033 | 0.32033 | 0.32033 | 0.0 | 2.16 Comm | 0.30414 | 0.30414 | 0.30414 | 0.0 | 2.05 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.01 Other | | 0.8261 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 72 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 : 25308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25308 -311.87284 -311.87284 88.688564 -51.181142 -11.882751 329.12959 -311.87284 0 25400 -311.87352 -311.87352 2.0411369 -0.21248458 -1.5583447 7.8942401 -311.87352 0 25500 -311.87353 -311.87353 -0.069690268 0.84081608 -0.95020427 -0.099682609 -311.87353 0 25600 -311.87353 -311.87353 -0.61632401 -0.87690851 0.0014035677 -0.97346708 -311.87353 0 25700 -311.87353 -311.87353 -0.11411935 -0.25224769 0.54086465 -0.630975 -311.87353 0 25800 -311.87353 -311.87353 0.0067036253 0.061529625 0.051885767 -0.093304515 -311.87353 0 25900 -311.87353 -311.87353 0.052725079 0.056792557 0.050745624 0.050637056 -311.87353 0 25950 -311.87353 -311.87353 -0.010444755 -0.0027832636 0.014228662 -0.042779662 -311.87353 0 Loop time of 11.2426 on 1 procs for 642 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 = -311.872838368 -311.873533077 -311.873533077 Force two-norm initial, final = 0.419815 7.1169e-05 Force max component initial, final = 0.400532 5.20601e-05 Final line search alpha, max atom move = 1 5.20601e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.101 | 10.101 | 10.101 | 0.0 | 89.84 Neigh | 0.2398 | 0.2398 | 0.2398 | 0.0 | 2.13 Comm | 0.29363 | 0.29363 | 0.29363 | 0.0 | 2.61 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.01 Other | | 0.6067 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 25950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25950 -311.84774 -311.84774 -17.351202 -153.27672 -9.7034542 110.92657 -311.84774 0 26000 -311.8479 -311.8479 -1.5420642 -3.1314344 -3.4856266 1.9908683 -311.8479 0 26100 -311.84791 -311.84791 0.67058973 4.2178264 0.14528939 -2.3513466 -311.84791 0 26200 -311.84791 -311.84791 -0.15086015 -0.59037703 1.2298214 -1.0920248 -311.84791 0 26300 -311.84791 -311.84791 0.29299755 -0.3122196 1.3476108 -0.15639851 -311.84791 0 26400 -311.84791 -311.84791 -0.14243636 -0.80822301 -0.6938936 1.0748075 -311.84791 0 26500 -311.84791 -311.84791 0.015697767 -0.052870116 0.12281857 -0.022855148 -311.84791 0 26600 -311.84791 -311.84791 -0.0020254143 -0.021522691 0.014872608 0.0005738394 -311.84791 0 26608 -311.84791 -311.84791 0.0032477683 -0.025825796 0.012210554 0.023358547 -311.84791 0 Loop time of 11.4891 on 1 procs for 658 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 = -311.847738425 -311.847910609 -311.847910609 Force two-norm initial, final = 0.236889 4.63486e-05 Force max component initial, final = 0.186557 3.14364e-05 Final line search alpha, max atom move = 1 3.14364e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.302 | 10.302 | 10.302 | 0.0 | 89.67 Neigh | 0.27362 | 0.27362 | 0.27362 | 0.0 | 2.38 Comm | 0.25365 | 0.25365 | 0.25365 | 0.0 | 2.21 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.19 Other | | 0.6377 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 42 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 : 26608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26608 -311.84462 -311.84462 112.02134 43.850722 137.1213 155.09199 -311.84462 0 26700 -311.84473 -311.84473 1.133085 -1.8322588 5.1148083 0.1167055 -311.84473 0 26800 -311.84473 -311.84473 0.78555153 -1.7642015 3.3837643 0.73709183 -311.84473 0 26900 -311.84473 -311.84473 -0.98893862 -0.79765673 -0.68938278 -1.4797764 -311.84473 0 27000 -311.84473 -311.84473 -0.75767161 -1.0813835 -0.84243939 -0.34919193 -311.84473 0 27100 -311.84473 -311.84473 -0.086599083 -0.049104303 -0.088154491 -0.12253846 -311.84473 0 27200 -311.84473 -311.84473 0.0015532895 -0.031274084 -0.06512321 0.10105716 -311.84473 0 27273 -311.84473 -311.84473 -0.024846782 -0.0061827793 -0.036520841 -0.031836726 -311.84473 0 Loop time of 11.6273 on 1 procs for 665 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 = -311.844623772 -311.844729752 -311.844729752 Force two-norm initial, final = 0.2587 6.01055e-05 Force max component initial, final = 0.188765 4.44529e-05 Final line search alpha, max atom move = 1 4.44529e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.463 | 10.463 | 10.463 | 0.0 | 89.98 Neigh | 0.17373 | 0.17373 | 0.17373 | 0.0 | 1.49 Comm | 0.27755 | 0.27755 | 0.27755 | 0.0 | 2.39 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.19 Other | | 0.6909 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 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 : 27273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27273 -311.86396 -311.86396 26.277272 9.0016354 135.14855 -65.318367 -311.86396 0 27300 -311.86406 -311.86406 -5.1846204 -6.6189709 -10.012295 1.0774046 -311.86406 0 27400 -311.86407 -311.86407 1.7989669 3.9650854 0.11031478 1.3215004 -311.86407 0 27500 -311.86407 -311.86407 0.34331669 0.58691119 0.042734544 0.40030432 -311.86407 0 27600 -311.86407 -311.86407 -0.14858471 -0.33075011 -0.091079904 -0.023924101 -311.86407 0 27669 -311.86407 -311.86407 0.020600254 0.022016801 0.017900479 0.021883481 -311.86407 0 Loop time of 6.92026 on 1 procs for 396 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 = -311.86396246 -311.864070793 -311.864070793 Force two-norm initial, final = 0.187576 4.63193e-05 Force max component initial, final = 0.164517 2.68028e-05 Final line search alpha, max atom move = 1 2.68028e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2719 | 6.2719 | 6.2719 | 0.0 | 90.63 Neigh | 0.13994 | 0.13994 | 0.13994 | 0.0 | 2.02 Comm | 0.242 | 0.242 | 0.242 | 0.0 | 3.50 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.01 Other | | 0.2655 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 24 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 : 27669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27669 -311.90291 -311.90291 -80.245713 31.423915 9.7015312 -281.86259 -311.90291 0 27700 -311.90336 -311.90336 -39.966721 -35.714029 -55.102077 -29.084058 -311.90336 0 27800 -311.90342 -311.90342 9.2949195 2.8266098 11.860529 13.19762 -311.90342 0 27900 -311.90343 -311.90343 -0.86074822 -2.6892384 0.54776978 -0.44077608 -311.90343 0 28000 -311.90343 -311.90343 0.38019868 0.44365896 0.28968307 0.407254 -311.90343 0 28100 -311.90343 -311.90343 -0.026146386 -0.025380534 -0.029163737 -0.023894888 -311.90343 0 28153 -311.90343 -311.90343 -0.020850996 -0.031556997 -0.01090146 -0.02009453 -311.90343 0 Loop time of 9.01818 on 1 procs for 484 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 = -311.902905896 -311.903429399 -311.903429399 Force two-norm initial, final = 0.357439 4.76128e-05 Force max component initial, final = 0.343122 3.84098e-05 Final line search alpha, max atom move = 1 3.84098e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.801 | 7.801 | 7.801 | 0.0 | 86.50 Neigh | 0.50727 | 0.50727 | 0.50727 | 0.0 | 5.62 Comm | 0.21006 | 0.21006 | 0.21006 | 0.0 | 2.33 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.01 Other | | 0.4987 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 106 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 : 28153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28153 -311.96195 -311.96195 -106.93042 74.144591 20.184427 -415.12027 -311.96195 0 28200 -311.96302 -311.96302 8.9056601 56.24071 -31.318315 1.7945855 -311.96302 0 28300 -311.96309 -311.96309 2.4302414 3.5853532 1.7888614 1.9165096 -311.96309 0 28400 -311.96309 -311.96309 -0.66608507 -0.74823166 -0.58168793 -0.66833561 -311.96309 0 28500 -311.96309 -311.96309 -0.10313591 -0.15696678 -0.30560596 0.15316501 -311.96309 0 28600 -311.96309 -311.96309 0.013480049 -0.0019379861 0.017361314 0.025016819 -311.96309 0 28700 -311.96309 -311.96309 0.00021214258 0.0014037231 0.00015741913 -0.00092471445 -311.96309 0 28800 -311.96309 -311.96309 4.6361376e-06 -9.3789735e-05 0.00014165545 -3.3957302e-05 -311.96309 0 28900 -311.96309 -311.96309 5.5795401e-06 5.3616366e-06 5.6365302e-06 5.7404533e-06 -311.96309 0 28940 -311.96309 -311.96309 -4.9223054e-08 -1.3167791e-08 -6.9193958e-08 -6.5307415e-08 -311.96309 0 Loop time of 13.8553 on 1 procs for 787 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 = -311.961948553 -311.963089397 -311.963089397 Force two-norm initial, final = 0.531418 1.20639e-10 Force max component initial, final = 0.505273 8.4207e-11 Final line search alpha, max atom move = 1 8.4207e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.352 | 12.352 | 12.352 | 0.0 | 89.15 Neigh | 0.33679 | 0.33679 | 0.33679 | 0.0 | 2.43 Comm | 0.27336 | 0.27336 | 0.27336 | 0.0 | 1.97 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.01 Other | | 0.8911 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 54 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 : 28940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28940 -312.04013 -312.04013 -158.44718 128.31818 -56.412537 -547.24719 -312.04013 0 29000 -312.04206 -312.04206 14.949228 21.556939 3.8553594 19.435384 -312.04206 0 29100 -312.04216 -312.04216 -0.78972878 -4.5019813 2.1580064 -0.02521148 -312.04216 0 29200 -312.04217 -312.04217 0.98269742 2.508906 -0.85383038 1.2930166 -312.04217 0 29300 -312.04217 -312.04217 -1.3167655 1.2751388 -0.59810569 -4.6273297 -312.04217 0 29400 -312.04217 -312.04217 -0.14703119 -0.22255701 -0.083653712 -0.13488286 -312.04217 0 29500 -312.04217 -312.04217 0.024316077 0.014763049 0.060632088 -0.002446907 -312.04217 0 29600 -312.04217 -312.04217 0.0076280079 0.014160688 -0.0059931166 0.014716452 -312.04217 0 29639 -312.04217 -312.04217 -0.0015895204 -0.0051531012 -0.00034057261 0.0007251126 -312.04217 0 Loop time of 12.6843 on 1 procs for 699 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 = -312.040130903 -312.042171737 -312.042171737 Force two-norm initial, final = 0.71074 7.07543e-06 Force max component initial, final = 0.665969 6.26869e-06 Final line search alpha, max atom move = 1 6.26869e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 88.03 Neigh | 0.58705 | 0.58705 | 0.58705 | 0.0 | 4.63 Comm | 0.14615 | 0.14615 | 0.14615 | 0.0 | 1.15 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.022597 | 0.022597 | 0.022597 | 0.0 | 0.18 Other | | 0.7617 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 110 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 : 29639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29639 -312.13546 -312.13546 -125.31145 220.14148 42.640665 -638.7165 -312.13546 0 29700 -312.13814 -312.13814 -12.597793 -15.692967 10.7239 -32.824311 -312.13814 0 29800 -312.13831 -312.13831 0.62989819 0.19963116 0.69962077 0.99044264 -312.13831 0 29900 -312.13831 -312.13831 0.26717662 1.1633635 0.25201169 -0.61384535 -312.13831 0 30000 -312.13831 -312.13831 0.071083536 0.12042426 0.13609429 -0.043267945 -312.13831 0 30100 -312.13831 -312.13831 0.01025143 0.019650195 -0.030868193 0.041972287 -312.13831 0 30200 -312.13831 -312.13831 0.0018040211 0.004393772 0.0033655595 -0.002347268 -312.13831 0 30253 -312.13831 -312.13831 -0.005199455 -0.011462072 -0.0084515197 0.0043152263 -312.13831 0 Loop time of 11.0228 on 1 procs for 614 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 = -312.135464398 -312.138313587 -312.138313587 Force two-norm initial, final = 0.850509 1.82857e-05 Force max component initial, final = 0.777074 1.39395e-05 Final line search alpha, max atom move = 1 1.39395e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6984 | 9.6984 | 9.6984 | 0.0 | 87.98 Neigh | 0.45441 | 0.45441 | 0.45441 | 0.0 | 4.12 Comm | 0.15561 | 0.15561 | 0.15561 | 0.0 | 1.41 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.017549 | 0.017549 | 0.017549 | 0.0 | 0.16 Other | | 0.6966 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 30253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30253 -312.24519 -312.24519 -141.53226 245.22657 59.466743 -729.29009 -312.24519 0 30300 -312.24877 -312.24877 -10.679878 -5.5110012 -20.356578 -6.1720546 -312.24877 0 30400 -312.249 -312.249 2.7487818 0.51788087 9.8780491 -2.1495847 -312.249 0 30500 -312.24901 -312.24901 -0.55640367 -1.8743533 -0.0053395192 0.21048178 -312.24901 0 30600 -312.24901 -312.24901 0.3497125 0.13682826 -0.16962989 1.0819391 -312.24901 0 30700 -312.24901 -312.24901 -0.024942887 -0.012670066 -0.036085913 -0.026072683 -312.24901 0 30800 -312.24901 -312.24901 -0.00057554769 0.00070686698 -0.00077183857 -0.0016616715 -312.24901 0 30860 -312.24901 -312.24901 -0.00040411462 -0.002478029 0.0012419947 2.3690438e-05 -312.24901 0 Loop time of 11.0765 on 1 procs for 607 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 = -312.245192441 -312.249010388 -312.249010388 Force two-norm initial, final = 0.970042 3.37771e-06 Force max component initial, final = 0.887061 3.01275e-06 Final line search alpha, max atom move = 1 3.01275e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8103 | 9.8103 | 9.8103 | 0.0 | 88.57 Neigh | 0.3958 | 0.3958 | 0.3958 | 0.0 | 3.57 Comm | 0.25924 | 0.25924 | 0.25924 | 0.0 | 2.34 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.01 Other | | 0.6094 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 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 : 30860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30860 -312.36675 -312.36675 -180.6542 252.70729 11.517013 -806.18692 -312.36675 0 30900 -312.3711 -312.3711 -11.817524 -55.128441 23.706725 -4.0308541 -312.3711 0 31000 -312.37153 -312.37153 -9.1812943 -4.3267003 -19.241608 -3.9755742 -312.37153 0 31100 -312.37156 -312.37156 0.61883601 0.429754 1.0904019 0.33635216 -312.37156 0 31200 -312.37157 -312.37157 -3.1628735 -1.8887897 -3.8498004 -3.7500303 -312.37157 0 31300 -312.37157 -312.37157 0.11448367 -0.30473431 0.24510196 0.40308336 -312.37157 0 31334 -312.37157 -312.37157 0.0088602342 0.012588795 -0.00061124904 0.014603156 -312.37157 0 Loop time of 8.98279 on 1 procs for 474 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 = -312.36675191 -312.371565832 -312.371565832 Force two-norm initial, final = 1.06323 4.34343e-05 Force max component initial, final = 0.98034 1.77601e-05 Final line search alpha, max atom move = 1 1.77601e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5614 | 7.5614 | 7.5614 | 0.0 | 84.18 Neigh | 0.72759 | 0.72759 | 0.72759 | 0.0 | 8.10 Comm | 0.17421 | 0.17421 | 0.17421 | 0.0 | 1.94 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.017242 | 0.017242 | 0.017242 | 0.0 | 0.19 Other | | 0.5022 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 31334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31334 -312.49716 -312.49716 -189.04128 248.49455 32.524317 -848.14271 -312.49716 0 31400 -312.50248 -312.50248 52.708134 11.264395 114.59508 32.264925 -312.50248 0 31500 -312.50275 -312.50275 -2.4161739 -7.4403474 -6.2166164 6.408442 -312.50275 0 31600 -312.50276 -312.50276 2.8840891 2.2952618 8.9906579 -2.6336526 -312.50276 0 31700 -312.50277 -312.50277 3.5476224 8.3144878 2.7970728 -0.46869327 -312.50277 0 31800 -312.50277 -312.50277 -0.64290342 -0.79337532 -0.56353495 -0.57179998 -312.50277 0 31900 -312.50277 -312.50277 0.61637241 0.67913982 0.64646433 0.52351309 -312.50277 0 32000 -312.50277 -312.50277 -0.15058469 -0.10209884 -0.15172249 -0.19793274 -312.50277 0 32100 -312.50277 -312.50277 0.0032427914 0.0072647949 0.022170851 -0.019707271 -312.50277 0 32200 -312.50277 -312.50277 8.5813508e-06 5.2441752e-05 -7.2529658e-05 4.5831958e-05 -312.50277 0 32250 -312.50277 -312.50277 1.7744503e-06 -4.9986819e-06 -1.4740259e-06 1.1796059e-05 -312.50277 0 Loop time of 16.5453 on 1 procs for 916 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 = -312.497156385 -312.502770262 -312.502770262 Force two-norm initial, final = 1.11376 1.84877e-08 Force max component initial, final = 1.03104 1.43422e-08 Final line search alpha, max atom move = 1 1.43422e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.824 | 14.824 | 14.824 | 0.0 | 89.60 Neigh | 0.49136 | 0.49136 | 0.49136 | 0.0 | 2.97 Comm | 0.2652 | 0.2652 | 0.2652 | 0.0 | 1.60 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.01 Other | | 0.9622 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 32250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32250 -312.63226 -312.63226 -191.86046 230.20496 118.02537 -923.81171 -312.63226 0 32300 -312.638 -312.638 -62.03372 -91.298236 -39.607797 -55.195127 -312.638 0 32400 -312.63865 -312.63865 -22.414115 7.2256844 -34.752295 -39.715736 -312.63865 0 32500 -312.63873 -312.63873 -1.9123148 -0.60457509 -1.3745244 -3.7578448 -312.63873 0 32600 -312.63873 -312.63873 -0.5196914 -1.2777691 -0.55225662 0.27095149 -312.63873 0 32700 -312.63874 -312.63874 0.17413763 0.039409236 0.11917996 0.36382369 -312.63874 0 32800 -312.63874 -312.63874 -0.07803095 -0.10109764 -0.25952577 0.12653056 -312.63874 0 32900 -312.63874 -312.63874 -0.13869588 -0.25662369 -0.16819188 0.0087279271 -312.63874 0 33000 -312.63874 -312.63874 0.017316735 0.023214659 0.03573961 -0.0070040657 -312.63874 0 33027 -312.63874 -312.63874 -0.016234815 -0.034168132 -0.02667269 0.012136377 -312.63874 0 Loop time of 14.2834 on 1 procs for 777 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 = -312.632260275 -312.638735899 -312.638735899 Force two-norm initial, final = 1.20295 5.88101e-05 Force max component initial, final = 1.12258 4.14905e-05 Final line search alpha, max atom move = 1 4.14905e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.314 | 12.314 | 12.314 | 0.0 | 86.21 Neigh | 0.8168 | 0.8168 | 0.8168 | 0.0 | 5.72 Comm | 0.37453 | 0.37453 | 0.37453 | 0.0 | 2.62 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 0.7763 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 33027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33027 -312.7674 -312.7674 -161.59722 189.71596 163.02539 -837.53303 -312.7674 0 33100 -312.7731 -312.7731 -7.4546043 -10.940807 64.855288 -76.278294 -312.7731 0 33200 -312.77321 -312.77321 -0.40098217 -1.3454759 -0.31878484 0.46131428 -312.77321 0 33300 -312.77322 -312.77322 -0.26425362 -3.6302507 -0.62784421 3.465334 -312.77322 0 33400 -312.77322 -312.77322 -0.13941891 -1.0297161 0.23323134 0.37822802 -312.77322 0 33500 -312.77322 -312.77322 -0.019281667 -0.006668478 -0.04786015 -0.0033163745 -312.77322 0 33574 -312.77322 -312.77322 -0.0049761908 -0.0097319451 -0.007286365 0.0020897379 -312.77322 0 Loop time of 10.1069 on 1 procs for 547 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 = -312.767397115 -312.773216071 -312.773216071 Force two-norm initial, final = 1.10169 1.50266e-05 Force max component initial, final = 1.0173 1.1814e-05 Final line search alpha, max atom move = 1 1.1814e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8504 | 8.8504 | 8.8504 | 0.0 | 87.57 Neigh | 0.57677 | 0.57677 | 0.57677 | 0.0 | 5.71 Comm | 0.17012 | 0.17012 | 0.17012 | 0.0 | 1.68 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.01 Other | | 0.5084 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 114 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 : 33574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33574 -312.89407 -312.89407 -149.82627 126.93794 197.82661 -774.24336 -312.89407 0 33600 -312.89863 -312.89863 -22.891296 -47.486942 -52.347874 31.160927 -312.89863 0 33700 -312.89933 -312.89933 21.1762 18.549473 24.512816 20.46631 -312.89933 0 33800 -312.89934 -312.89934 -4.3710349 -2.6238621 -7.1558162 -3.3334264 -312.89934 0 33900 -312.89934 -312.89934 -0.44181605 -1.1310869 0.86606333 -1.0604246 -312.89934 0 34000 -312.89934 -312.89934 -0.526373 -1.0176072 -0.11195697 -0.44955484 -312.89934 0 34100 -312.89934 -312.89934 0.087433847 -0.03463661 -0.086885579 0.38382373 -312.89934 0 34200 -312.89934 -312.89934 -0.035446067 -0.0020607119 -0.018234711 -0.086042778 -312.89934 0 34300 -312.89934 -312.89934 0.00051861333 0.00068980965 0.00053949448 0.00032653587 -312.89934 0 34400 -312.89934 -312.89934 6.5413971e-08 3.2665542e-07 5.0041824e-07 -6.3083175e-07 -312.89934 0 34432 -312.89934 -312.89934 -1.3005678e-06 -1.2522065e-06 -1.4114615e-06 -1.2380354e-06 -312.89934 0 Loop time of 15.2137 on 1 procs for 858 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 = -312.89407015 -312.899343383 -312.899343383 Force two-norm initial, final = 1.02043 2.81374e-09 Force max component initial, final = 0.940105 1.71325e-09 Final line search alpha, max atom move = 1 1.71325e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.746 | 13.746 | 13.746 | 0.0 | 90.35 Neigh | 0.37897 | 0.37897 | 0.37897 | 0.0 | 2.49 Comm | 0.30002 | 0.30002 | 0.30002 | 0.0 | 1.97 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.14 Modify | 0.0018196 | 0.0018196 | 0.0018196 | 0.0 | 0.01 Other | | 0.7662 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 34432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34432 -313.00635 -313.00635 -212.08074 14.510117 226.66461 -877.41695 -313.00635 0 34500 -313.01098 -313.01098 5.9998554 -10.683873 3.713983 24.969457 -313.01098 0 34600 -313.01132 -313.01132 8.311605 24.750586 -14.669473 14.853702 -313.01132 0 34700 -313.01134 -313.01134 -1.910147 -2.1450888 -2.1732869 -1.4120654 -313.01134 0 34800 -313.01134 -313.01134 -0.11520838 -0.10962005 0.049241262 -0.28524635 -313.01134 0 34900 -313.01134 -313.01134 -0.12691711 -0.047518942 -0.31564027 -0.017592122 -313.01134 0 35000 -313.01134 -313.01134 -0.048676729 -0.054672307 0.0064307714 -0.09778865 -313.01134 0 35100 -313.01134 -313.01134 -0.039341443 0.022107136 -0.034714754 -0.10541671 -313.01134 0 35200 -313.01134 -313.01134 -3.5645438e-05 0.0010524313 -0.0025050654 0.0013456978 -313.01134 0 35224 -313.01134 -313.01134 0.00018667726 0.00018436241 0.00021126068 0.00016440869 -313.01134 0 Loop time of 14.31 on 1 procs for 792 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 = -313.006352368 -313.011338998 -313.011338998 Force two-norm initial, final = 1.12854 4.0766e-07 Force max component initial, final = 1.06505 2.56315e-07 Final line search alpha, max atom move = 1 2.56315e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 87.04 Neigh | 0.62624 | 0.62624 | 0.62624 | 0.0 | 4.38 Comm | 0.39962 | 0.39962 | 0.39962 | 0.0 | 2.79 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.16 Other | | 0.8063 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 109 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 : 35224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35224 -313.09932 -313.09932 -215.1142 -122.53992 219.04194 -741.84461 -313.09932 0 35300 -313.10312 -313.10312 -36.958916 -67.809705 3.3741246 -46.441167 -313.10312 0 35400 -313.10322 -313.10322 2.673613 3.5477984 5.3288176 -0.85577713 -313.10322 0 35500 -313.10323 -313.10323 2.5052108 2.395495 2.0263302 3.0938071 -313.10323 0 35600 -313.10323 -313.10323 -0.10288219 -0.19427085 -0.55221116 0.43783545 -313.10323 0 35700 -313.10323 -313.10323 -0.19385211 -0.34409839 -0.17472163 -0.062736295 -313.10323 0 35800 -313.10323 -313.10323 -0.18038924 -0.52205264 -0.16065 0.14153491 -313.10323 0 35900 -313.10323 -313.10323 -0.11160982 -0.41105849 -0.12341386 0.1996429 -313.10323 0 36000 -313.10323 -313.10323 -0.039808367 -0.053385108 -0.05400496 -0.012035034 -313.10323 0 36100 -313.10323 -313.10323 0.0044868348 0.0013059598 0.00284211 0.0093124347 -313.10323 0 36186 -313.10323 -313.10323 -0.0002049534 -0.00014932258 -0.0002271655 -0.0002383721 -313.10323 0 Loop time of 17.1531 on 1 procs for 962 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 = -313.099323214 -313.103226796 -313.103226796 Force two-norm initial, final = 0.973782 4.96503e-07 Force max component initial, final = 0.900209 2.89313e-07 Final line search alpha, max atom move = 1 2.89313e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 90.62 Neigh | 0.59949 | 0.59949 | 0.59949 | 0.0 | 3.49 Comm | 0.23573 | 0.23573 | 0.23573 | 0.0 | 1.37 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 0.01 Other | | 0.7719 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 36186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36186 -313.1695 -313.1695 -190.27344 -300.87852 207.39709 -477.33889 -313.1695 0 36200 -313.17093 -313.17093 -2.4588175 -3.7761194 -117.86681 114.26648 -313.17093 0 36300 -313.17134 -313.17134 -0.68546906 -1.5959697 -2.627311 2.1668736 -313.17134 0 36400 -313.17136 -313.17136 2.5439209 2.0522025 5.2242539 0.35530632 -313.17136 0 36500 -313.17136 -313.17136 -1.3915197 -0.98109933 -1.8073769 -1.386083 -313.17136 0 36600 -313.17136 -313.17136 0.0051218624 0.017822739 -0.010815124 0.0083579723 -313.17136 0 36700 -313.17136 -313.17136 5.7422642e-05 0.00080714385 -0.00024489652 -0.00038997941 -313.17136 0 36800 -313.17136 -313.17136 9.3384565e-08 1.1528745e-07 -1.9723989e-08 1.8459023e-07 -313.17136 0 36900 -313.17136 -313.17136 5.6967622e-08 5.8095913e-08 1.3485652e-07 -2.2049566e-08 -313.17136 0 36981 -313.17136 -313.17136 -7.3264159e-09 -2.1042673e-08 -4.7171507e-09 3.7805761e-09 -313.17136 0 Loop time of 14.3153 on 1 procs for 795 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 = -313.169502712 -313.171361785 -313.171361785 Force two-norm initial, final = 0.745834 2.71623e-11 Force max component initial, final = 0.579042 2.55249e-11 Final line search alpha, max atom move = 1 2.55249e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.889 | 12.889 | 12.889 | 0.0 | 90.04 Neigh | 0.4449 | 0.4449 | 0.4449 | 0.0 | 3.11 Comm | 0.3475 | 0.3475 | 0.3475 | 0.0 | 2.43 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.01 Other | | 0.6322 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 36981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36981 -313.21095 -313.21095 -50.013713 -246.04359 330.32614 -234.32369 -313.21095 0 37000 -313.21148 -313.21148 -3.7779459 64.470436 -29.058491 -46.745783 -313.21148 0 37100 -313.21154 -313.21154 -0.054689695 -2.4537163 -1.4360568 3.725704 -313.21154 0 37200 -313.21154 -313.21154 -0.11889643 -0.11992004 -0.54789133 0.31112207 -313.21154 0 37300 -313.21154 -313.21154 0.17600039 0.23191321 0.31653504 -0.02044708 -313.21154 0 37400 -313.21154 -313.21154 -0.0009082642 4.5346144e-05 -0.0018921595 -0.00087797922 -313.21154 0 37500 -313.21154 -313.21154 -0.00012136157 0.00028954951 8.69918e-05 -0.00074062601 -313.21154 0 37600 -313.21154 -313.21154 -1.3344693e-05 -1.2879438e-05 -1.4929496e-05 -1.2225144e-05 -313.21154 0 37700 -313.21154 -313.21154 -6.8742366e-08 -5.3629124e-08 -4.7057688e-08 -1.0554029e-07 -313.21154 0 37772 -313.21154 -313.21154 -3.1508844e-08 -5.6504309e-08 -2.1716211e-08 -1.6306013e-08 -313.21154 0 Loop time of 13.9489 on 1 procs for 791 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 = -313.210946616 -313.211537007 -313.211537007 Force two-norm initial, final = 0.581038 8.55585e-11 Force max component initial, final = 0.400603 6.85374e-11 Final line search alpha, max atom move = 1 6.85374e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 90.15 Neigh | 0.26485 | 0.26485 | 0.26485 | 0.0 | 1.90 Comm | 0.22895 | 0.22895 | 0.22895 | 0.0 | 1.64 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.01 Other | | 0.8788 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 37772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37772 -313.22359 -313.22359 -15.203252 -319.61063 344.86581 -70.86493 -313.22359 0 37800 -313.22377 -313.22377 1.2398307 3.2514194 3.3690006 -2.9009278 -313.22377 0 37900 -313.22378 -313.22378 1.846951 0.9441531 4.0707679 0.5259319 -313.22378 0 38000 -313.22378 -313.22378 0.93877088 1.4431595 0.43267835 0.94047479 -313.22378 0 38100 -313.22378 -313.22378 -0.49756115 -0.10356878 -0.71620444 -0.67291022 -313.22378 0 38200 -313.22378 -313.22378 -0.064958419 -0.28289816 0.19014473 -0.10212183 -313.22378 0 38300 -313.22378 -313.22378 -0.023144626 0.040790788 -0.039377163 -0.070847503 -313.22378 0 38400 -313.22378 -313.22378 0.0059817899 0.0026581133 0.012377659 0.0029095979 -313.22378 0 38500 -313.22378 -313.22378 -2.5136606e-06 1.1330591e-05 -1.8037221e-05 -8.3435146e-07 -313.22378 0 38600 -313.22378 -313.22378 1.1272416e-08 -5.672833e-09 -8.0461497e-09 4.7536231e-08 -313.22378 0 38700 -313.22378 -313.22378 -1.401289e-09 -2.0676281e-09 -1.7825718e-09 -3.5366704e-10 -313.22378 0 38763 -313.22378 -313.22378 2.9995728e-09 -2.668049e-10 5.8150037e-10 8.6840229e-09 -313.22378 0 Loop time of 17.135 on 1 procs for 991 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 = -313.223585393 -313.223781096 -313.223781096 Force two-norm initial, final = 0.577398 1.24423e-11 Force max component initial, final = 0.418208 1.05311e-11 Final line search alpha, max atom move = 1 1.05311e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.452 | 15.452 | 15.452 | 0.0 | 90.18 Neigh | 0.098107 | 0.098107 | 0.098107 | 0.0 | 0.57 Comm | 0.28947 | 0.28947 | 0.28947 | 0.0 | 1.69 Output | 0.041808 | 0.041808 | 0.041808 | 0.0 | 0.24 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 Other | | 1.251 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38763 -313.21971 -313.21971 5.171435 -0.3876251 -7.8788873 23.780817 -313.21971 0 38800 -313.21972 -313.21972 -0.74715116 -1.9338988 0.7577957 -1.0653504 -313.21972 0 38900 -313.21972 -313.21972 -0.32579728 -0.17544016 -0.43925858 -0.36269309 -313.21972 0 39000 -313.21972 -313.21972 -0.2476022 -0.29274895 -0.19731106 -0.2527466 -313.21972 0 39100 -313.21972 -313.21972 -0.12531495 -0.11998687 -0.16508012 -0.090877867 -313.21972 0 39200 -313.21972 -313.21972 -0.0052193869 -0.087600492 -0.0046290874 0.076571419 -313.21972 0 39300 -313.21972 -313.21972 0.020642141 0.011572381 0.016172109 0.034181932 -313.21972 0 39334 -313.21972 -313.21972 0.006745443 0.0077960152 0.0080845624 0.0043557514 -313.21972 0 Loop time of 9.89029 on 1 procs for 571 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 = -313.219712877 -313.219717759 -313.219717759 Force two-norm initial, final = 0.0315627 1.59397e-05 Force max component initial, final = 0.0288377 9.80385e-06 Final line search alpha, max atom move = 1 9.80385e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.069 | 9.069 | 9.069 | 0.0 | 91.70 Neigh | 0.040028 | 0.040028 | 0.040028 | 0.0 | 0.40 Comm | 0.16597 | 0.16597 | 0.16597 | 0.0 | 1.68 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021562 | 0.021562 | 0.021562 | 0.0 | 0.22 Other | | 0.5935 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39334 -313.20725 -313.20725 15.905085 -366.91661 341.82502 72.806846 -313.20725 0 39400 -313.20746 -313.20746 -0.018215658 -0.14930838 1.8162537 -1.7215923 -313.20746 0 39500 -313.20746 -313.20746 0.18603551 1.057393 -0.85882479 0.35953837 -313.20746 0 39600 -313.20746 -313.20746 0.14680577 0.0044078679 0.73825025 -0.3022408 -313.20746 0 39700 -313.20746 -313.20746 0.067768393 0.076962849 0.041119646 0.085222683 -313.20746 0 39800 -313.20746 -313.20746 0.00019979411 0.00022592054 0.00032218027 5.1281519e-05 -313.20746 0 39893 -313.20746 -313.20746 6.6608584e-06 -4.7226398e-06 3.614e-05 -1.1434785e-05 -313.20746 0 Loop time of 9.84531 on 1 procs for 559 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 = -313.207252894 -313.207461202 -313.207461202 Force two-norm initial, final = 0.61516 4.66949e-08 Force max component initial, final = 0.444942 4.3811e-08 Final line search alpha, max atom move = 1 4.3811e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.048 | 9.048 | 9.048 | 0.0 | 91.90 Neigh | 0.10971 | 0.10971 | 0.10971 | 0.0 | 1.11 Comm | 0.1485 | 0.1485 | 0.1485 | 0.0 | 1.51 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.01 Other | | 0.5377 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39893 -313.1777 -313.1777 78.430163 -306.80808 334.91661 207.18196 -313.1777 0 39900 -313.17802 -313.17802 -39.26836 -37.774429 -43.28364 -36.747012 -313.17802 0 40000 -313.17815 -313.17815 -4.0764536 -8.3188832 2.8525722 -6.7630498 -313.17815 0 40100 -313.17815 -313.17815 0.72056543 -0.98087368 -0.07445614 3.2170261 -313.17815 0 40200 -313.17815 -313.17815 -0.023376715 -0.0085639532 -0.051746131 -0.0098200601 -313.17815 0 40300 -313.17815 -313.17815 0.00017147816 0.00028596193 -1.0211083e-05 0.00023868363 -313.17815 0 40400 -313.17815 -313.17815 1.03802e-05 1.7273125e-05 3.9489452e-06 9.9185311e-06 -313.17815 0 40440 -313.17815 -313.17815 6.7966237e-09 -1.94254e-08 7.315415e-08 -3.3338878e-08 -313.17815 0 Loop time of 9.80111 on 1 procs for 547 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 = -313.177701641 -313.17815048 -313.17815048 Force two-norm initial, final = 0.609144 7.24705e-10 Force max component initial, final = 0.406146 2.31242e-10 Final line search alpha, max atom move = 1 2.31242e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6702 | 8.6702 | 8.6702 | 0.0 | 88.46 Neigh | 0.20912 | 0.20912 | 0.20912 | 0.0 | 2.13 Comm | 0.31449 | 0.31449 | 0.31449 | 0.0 | 3.21 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.01 Other | | 0.6059 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 40440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40440 -313.14071 -313.14071 140.0702 -195.5104 316.49671 299.2243 -313.14071 0 40500 -313.14138 -313.14138 8.714161 5.190263 -3.1245957 24.076816 -313.14138 0 40600 -313.1414 -313.1414 0.47749041 -0.13524252 0.7309521 0.83676164 -313.1414 0 40700 -313.1414 -313.1414 -0.19832462 0.2047488 -0.30127795 -0.49844472 -313.1414 0 40800 -313.1414 -313.1414 -0.01996718 -0.026686931 -0.037614685 0.0044000758 -313.1414 0 40885 -313.1414 -313.1414 0.0025815336 0.0039006172 -0.0088171967 0.01266118 -313.1414 0 Loop time of 7.90931 on 1 procs for 445 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 = -313.140710957 -313.141401531 -313.141401531 Force two-norm initial, final = 0.586299 2.0529e-05 Force max component initial, final = 0.383848 1.53557e-05 Final line search alpha, max atom move = 1 1.53557e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1062 | 7.1062 | 7.1062 | 0.0 | 89.85 Neigh | 0.27282 | 0.27282 | 0.27282 | 0.0 | 3.45 Comm | 0.18477 | 0.18477 | 0.18477 | 0.0 | 2.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.01 Other | | 0.3445 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 40885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40885 -313.1028 -313.1028 86.213808 -343.80637 259.6979 342.7499 -313.1028 0 40900 -313.10344 -313.10344 10.478411 2.1362826 13.915546 15.383404 -313.10344 0 41000 -313.10356 -313.10356 4.2811729 9.8964813 6.196389 -3.2493516 -313.10356 0 41100 -313.10357 -313.10357 1.0432637 0.8805437 3.8265571 -1.5773097 -313.10357 0 41200 -313.10357 -313.10357 -0.24849998 0.75863484 -1.2740324 -0.23010236 -313.10357 0 41300 -313.10357 -313.10357 0.005694969 -0.0004656136 0.0026550024 0.014895518 -313.10357 0 41400 -313.10357 -313.10357 -0.00091611975 0.0044453296 -0.0072654412 7.1752392e-05 -313.10357 0 41500 -313.10357 -313.10357 -8.4898588e-06 -9.3978525e-06 -8.6658675e-06 -7.4058565e-06 -313.10357 0 41518 -313.10357 -313.10357 -9.0829952e-08 -5.720717e-08 -1.1089669e-07 -1.0438599e-07 -313.10357 0 Loop time of 11.4308 on 1 procs for 633 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 = -313.102798217 -313.103569314 -313.103569314 Force two-norm initial, final = 0.674253 2.71292e-10 Force max component initial, final = 0.417046 1.34506e-10 Final line search alpha, max atom move = 1 1.34506e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 91.31 Neigh | 0.24242 | 0.24242 | 0.24242 | 0.0 | 2.12 Comm | 0.13943 | 0.13943 | 0.13943 | 0.0 | 1.22 Output | 0.041884 | 0.041884 | 0.041884 | 0.0 | 0.37 Modify | 0.017856 | 0.017856 | 0.017856 | 0.0 | 0.16 Other | | 0.5512 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41518 -313.06863 -313.06863 54.203268 -335.37666 207.77618 290.21029 -313.06863 0 41600 -313.06923 -313.06923 0.40141454 0.24504231 0.39348191 0.56571939 -313.06923 0 41700 -313.06924 -313.06924 0.79664294 0.98238623 0.56505648 0.8424861 -313.06924 0 41800 -313.06924 -313.06924 -0.17366956 -0.16468156 -0.10615411 -0.250173 -313.06924 0 41900 -313.06924 -313.06924 -0.0077388213 -0.053024739 0.04976359 -0.019955315 -313.06924 0 42000 -313.06924 -313.06924 -8.2379636e-05 6.5880336e-05 -0.00015695142 -0.00015606782 -313.06924 0 42064 -313.06924 -313.06924 -2.5613462e-06 -1.2020619e-06 -3.3780463e-06 -3.1039305e-06 -313.06924 0 Loop time of 9.59933 on 1 procs for 546 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 = -313.068626718 -313.069240768 -313.069240768 Force two-norm initial, final = 0.600045 8.29323e-09 Force max component initial, final = 0.406868 4.09768e-09 Final line search alpha, max atom move = 1 4.09768e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6444 | 8.6444 | 8.6444 | 0.0 | 90.05 Neigh | 0.14547 | 0.14547 | 0.14547 | 0.0 | 1.52 Comm | 0.23244 | 0.23244 | 0.23244 | 0.0 | 2.42 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.01 Other | | 0.5756 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42064 -313.04149 -313.04149 112.77048 -194.09747 158.78278 373.62613 -313.04149 0 42100 -313.04211 -313.04211 4.1081416 -32.80749 35.385816 9.7460992 -313.04211 0 42200 -313.0422 -313.0422 -1.2977385 -2.5336522 -2.1571433 0.7975799 -313.0422 0 42300 -313.04221 -313.04221 2.743492 1.3687639 3.5807587 3.2809533 -313.04221 0 42400 -313.04221 -313.04221 0.32628116 0.59206954 0.12792792 0.25884604 -313.04221 0 42500 -313.04221 -313.04221 0.12942364 0.16393834 0.089058365 0.13527422 -313.04221 0 42600 -313.04221 -313.04221 0.14491976 0.23821866 0.019703066 0.17683754 -313.04221 0 42700 -313.04221 -313.04221 0.10182419 0.082667441 0.089295014 0.1335101 -313.04221 0 42800 -313.04221 -313.04221 -0.0040152846 0.00048257154 0.032366916 -0.044895342 -313.04221 0 42900 -313.04221 -313.04221 -0.00030407204 -0.0011864619 -0.00067478033 0.00094902612 -313.04221 0 42959 -313.04221 -313.04221 -0.00044540367 -0.0011297655 0.00012020036 -0.00032664591 -313.04221 0 Loop time of 15.919 on 1 procs for 895 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 = -313.041486207 -313.042211857 -313.042211857 Force two-norm initial, final = 0.551368 1.44084e-06 Force max component initial, final = 0.453304 1.37116e-06 Final line search alpha, max atom move = 1 1.37116e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.42 | 14.42 | 14.42 | 0.0 | 90.58 Neigh | 0.36812 | 0.36812 | 0.36812 | 0.0 | 2.31 Comm | 0.45529 | 0.45529 | 0.45529 | 0.0 | 2.86 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.018137 | 0.018137 | 0.018137 | 0.0 | 0.11 Other | | 0.657 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42959 -313.02426 -313.02426 20.542727 -142.66051 93.185838 111.10286 -313.02426 0 43000 -313.02438 -313.02438 3.0682072 2.4247162 13.138268 -6.3583625 -313.02438 0 43100 -313.02439 -313.02439 0.23244414 0.0014769963 0.28980721 0.4060482 -313.02439 0 43200 -313.02439 -313.02439 0.23982259 0.026882107 0.12221245 0.5703732 -313.02439 0 43300 -313.02439 -313.02439 0.018453019 0.035310041 0.063714837 -0.043665823 -313.02439 0 43400 -313.02439 -313.02439 0.0022370242 -0.024654931 0.024654951 0.0067110528 -313.02439 0 43500 -313.02439 -313.02439 1.2622464e-05 3.8598686e-05 1.8955403e-05 -1.9686695e-05 -313.02439 0 43600 -313.02439 -313.02439 1.9991269e-07 -2.6149216e-08 3.7007912e-07 2.5580817e-07 -313.02439 0 43639 -313.02439 -313.02439 -7.6519078e-08 -1.9064896e-07 -2.907021e-08 -9.8380594e-09 -313.02439 0 Loop time of 11.7142 on 1 procs for 680 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 = -313.024259278 -313.024389409 -313.024389409 Force two-norm initial, final = 0.250738 2.36277e-10 Force max component initial, final = 0.17311 2.31376e-10 Final line search alpha, max atom move = 1 2.31376e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 91.29 Neigh | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.98 Comm | 0.26859 | 0.26859 | 0.26859 | 0.0 | 2.29 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.01 Other | | 0.6358 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 43639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43639 -313.01736 -313.01736 21.443523 -17.004806 35.551373 45.784001 -313.01736 0 43700 -313.01738 -313.01738 2.5639468 4.4772062 2.8158333 0.39880086 -313.01738 0 43800 -313.01738 -313.01738 0.42983825 1.5153215 0.816114 -1.0419207 -313.01738 0 43900 -313.01738 -313.01738 0.036243895 -0.11005199 -0.010301542 0.22908522 -313.01738 0 44000 -313.01738 -313.01738 0.08305298 -0.094045465 -0.040046234 0.38325064 -313.01738 0 44100 -313.01738 -313.01738 0.00020787693 0.0010351832 -0.00021232319 -0.00019922918 -313.01738 0 44200 -313.01738 -313.01738 -4.7481243e-07 4.3797965e-06 -4.527205e-06 -1.2770288e-06 -313.01738 0 44300 -313.01738 -313.01738 8.3576743e-09 3.5708497e-07 -3.3837093e-07 6.3589814e-09 -313.01738 0 44313 -313.01738 -313.01738 -2.2629052e-09 -1.480819e-08 -8.188822e-09 1.6208296e-08 -313.01738 0 Loop time of 11.735 on 1 procs for 674 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 = -313.017359347 -313.01738284 -313.01738284 Force two-norm initial, final = 0.0759337 1.36993e-10 Force max component initial, final = 0.0555578 3.86601e-11 Final line search alpha, max atom move = 1 3.86601e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 92.22 Neigh | 0.095057 | 0.095057 | 0.095057 | 0.0 | 0.81 Comm | 0.1998 | 0.1998 | 0.1998 | 0.0 | 1.70 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.01 Other | | 0.6166 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25250 ave 25250 max 25250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25250 Ave neighs/atom = 217.672 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 : 44313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44313 -313.0233 -313.0233 -21.965738 -7.234971 -22.440595 -36.221648 -313.0233 0 44400 -313.02332 -313.02332 -0.18844791 1.5457402 -2.0955094 -0.015574508 -313.02332 0 44500 -313.02332 -313.02332 -0.0014505926 -0.010972405 -0.0079354958 0.014556124 -313.02332 0 44527 -313.02332 -313.02332 0.004497146 0.0036185131 0.014027615 -0.0041546902 -313.02332 0 Loop time of 3.81071 on 1 procs for 214 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 = -313.023304011 -313.023318339 -313.023318339 Force two-norm initial, final = 0.054492 2.28931e-05 Force max component initial, final = 0.0439554 1.70223e-05 Final line search alpha, max atom move = 1 1.70223e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5755 | 3.5755 | 3.5755 | 0.0 | 93.83 Neigh | 0.0069802 | 0.0069802 | 0.0069802 | 0.0 | 0.18 Comm | 0.049456 | 0.049456 | 0.049456 | 0.0 | 1.30 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.01 Other | | 0.1783 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 44527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44527 -313.04062 -313.04062 -22.011609 116.48146 -79.601046 -102.91524 -313.04062 0 44600 -313.04072 -313.04072 -0.36463767 -0.86261515 -1.1568262 0.92552839 -313.04072 0 44700 -313.04072 -313.04072 1.0760687 1.9811209 2.1619954 -0.91491016 -313.04072 0 44800 -313.04072 -313.04072 0.74863734 0.67750538 0.54558475 1.0228219 -313.04072 0 44900 -313.04072 -313.04072 0.0048496367 0.012047888 0.014097624 -0.011596601 -313.04072 0 45000 -313.04072 -313.04072 0.0017150004 0.0052004032 -0.0035677101 0.0035123081 -313.04072 0 45100 -313.04072 -313.04072 1.3490894e-05 0.00011714959 -6.9227967e-05 -7.4489366e-06 -313.04072 0 45171 -313.04072 -313.04072 -5.5001851e-07 5.3765467e-06 -4.3125306e-06 -2.7140716e-06 -313.04072 0 Loop time of 11.2992 on 1 procs for 644 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 = -313.040618382 -313.040717574 -313.040717574 Force two-norm initial, final = 0.215203 9.03786e-09 Force max component initial, final = 0.141347 6.52344e-09 Final line search alpha, max atom move = 1 6.52344e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 91.56 Neigh | 0.13268 | 0.13268 | 0.13268 | 0.0 | 1.17 Comm | 0.15358 | 0.15358 | 0.15358 | 0.0 | 1.36 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.02 Other | | 0.6656 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45171 -313.06793 -313.06793 -87.644273 119.17335 -157.52911 -224.57706 -313.06793 0 45200 -313.06826 -313.06826 -6.001178 -17.34107 -7.3426003 6.6801366 -313.06826 0 45300 -313.0683 -313.0683 -0.11817613 0.2592145 -1.6701746 1.0564317 -313.0683 0 45400 -313.0683 -313.0683 0.4440617 -0.0024855419 0.65642122 0.67824944 -313.0683 0 45500 -313.06831 -313.06831 -0.033491656 0.36357213 -0.6891447 0.22509761 -313.06831 0 45600 -313.06831 -313.06831 0.3611817 0.37790963 0.3673558 0.33827968 -313.06831 0 45700 -313.06831 -313.06831 0.025951212 0.017042392 0.047101362 0.013709883 -313.06831 0 45800 -313.06831 -313.06831 0.010373228 -0.0055535633 0.0038613712 0.032811876 -313.06831 0 45900 -313.06831 -313.06831 -0.060589743 -0.094347547 -0.02686811 -0.060553572 -313.06831 0 46000 -313.06831 -313.06831 1.0416458e-05 -6.5733823e-05 -0.00011659558 0.00021357877 -313.06831 0 46100 -313.06831 -313.06831 7.8375196e-08 9.0658949e-08 8.8404143e-08 5.6062496e-08 -313.06831 0 46146 -313.06831 -313.06831 -9.3987004e-09 -2.3626439e-08 -2.8979095e-09 -1.6717523e-09 -313.06831 0 Loop time of 17.2883 on 1 procs for 975 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 = -313.067932934 -313.068305177 -313.068305177 Force two-norm initial, final = 0.368969 1.28986e-10 Force max component initial, final = 0.27251 3.655e-11 Final line search alpha, max atom move = 1 3.655e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.987 | 15.987 | 15.987 | 0.0 | 92.47 Neigh | 0.20731 | 0.20731 | 0.20731 | 0.0 | 1.20 Comm | 0.3249 | 0.3249 | 0.3249 | 0.0 | 1.88 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.01 Other | | 0.7671 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 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 : 46146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46146 -313.10373 -313.10373 -98.139176 190.38263 -212.0591 -272.74106 -313.10373 0 46200 -313.10427 -313.10427 1.4564737 1.1501037 1.7743246 1.4449928 -313.10427 0 46300 -313.10429 -313.10429 -0.08464947 -0.053948328 0.01089831 -0.21089839 -313.10429 0 46400 -313.10429 -313.10429 -0.50115811 -0.20760374 -0.95437502 -0.34149557 -313.10429 0 46500 -313.10429 -313.10429 -0.038690381 -0.029219321 -0.044678121 -0.042173699 -313.10429 0 46600 -313.10429 -313.10429 0.00015004738 -7.6222231e-05 -0.00036613481 0.00089249918 -313.10429 0 46685 -313.10429 -313.10429 -0.00014910479 -0.00045485198 -0.00057678953 0.00058432714 -313.10429 0 Loop time of 9.60171 on 1 procs for 539 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 = -313.103730716 -313.104291588 -313.104291588 Force two-norm initial, final = 0.485704 1.30874e-06 Force max component initial, final = 0.330915 7.08983e-07 Final line search alpha, max atom move = 1 7.08983e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8179 | 8.8179 | 8.8179 | 0.0 | 91.84 Neigh | 0.23096 | 0.23096 | 0.23096 | 0.0 | 2.41 Comm | 0.18912 | 0.18912 | 0.18912 | 0.0 | 1.97 Output | 0.016465 | 0.016465 | 0.016465 | 0.0 | 0.17 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.3461 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 46685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46685 -313.14366 -313.14366 -49.056978 328.80931 -239.83332 -236.14692 -313.14366 0 46700 -313.14413 -313.14413 26.920622 37.089532 5.7105766 37.961756 -313.14413 0 46800 -313.14422 -313.14422 -0.56743493 -4.5052724 -0.89249471 3.6954623 -313.14422 0 46900 -313.14422 -313.14422 -2.686615 -4.052513 0.072466027 -4.0797981 -313.14422 0 47000 -313.14422 -313.14422 -0.59113425 -0.99060039 0.19615517 -0.97895753 -313.14422 0 47100 -313.14422 -313.14422 0.15873009 0.2995428 0.12213401 0.054513467 -313.14422 0 47200 -313.14422 -313.14422 0.028074672 0.032176608 -0.0043388115 0.056386219 -313.14422 0 47205 -313.14422 -313.14422 -0.0055850628 0.0074992129 0.0062310218 -0.030485423 -313.14422 0 Loop time of 9.06528 on 1 procs for 520 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 = -313.143655248 -313.144222337 -313.144222337 Force two-norm initial, final = 0.577188 5.9186e-05 Force max component initial, final = 0.398888 3.6986e-05 Final line search alpha, max atom move = 1 3.6986e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3853 | 8.3853 | 8.3853 | 0.0 | 92.50 Neigh | 0.18033 | 0.18033 | 0.18033 | 0.0 | 1.99 Comm | 0.065005 | 0.065005 | 0.065005 | 0.0 | 0.72 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.01 Other | | 0.4334 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47205 -313.18136 -313.18136 -72.171602 307.32834 -292.25102 -231.59212 -313.18136 0 47300 -313.18193 -313.18193 -0.25508003 0.5279017 -1.7399528 0.446811 -313.18193 0 47400 -313.18193 -313.18193 0.43835884 1.4378652 1.2950918 -1.4178804 -313.18193 0 47500 -313.18193 -313.18193 -1.6506919 0.43022827 -1.2880476 -4.0942565 -313.18193 0 47600 -313.18193 -313.18193 -0.12671784 -0.035954806 -0.3020561 -0.042142621 -313.18193 0 47700 -313.18193 -313.18193 -0.018208538 0.021924963 0.046234951 -0.12278553 -313.18193 0 47800 -313.18193 -313.18193 -0.038035067 -0.031531273 -0.046879882 -0.035694047 -313.18193 0 47900 -313.18193 -313.18193 -0.0031577158 -0.0085616657 -0.0092660623 0.0083545805 -313.18193 0 47919 -313.18193 -313.18193 0.0016326813 -0.010413284 0.0090671139 0.0062442137 -313.18193 0 Loop time of 12.6379 on 1 procs for 714 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 = -313.181360981 -313.181933303 -313.181933303 Force two-norm initial, final = 0.592299 1.84474e-05 Force max component initial, final = 0.372804 1.26266e-05 Final line search alpha, max atom move = 1 1.26266e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.595 | 11.595 | 11.595 | 0.0 | 91.75 Neigh | 0.27315 | 0.27315 | 0.27315 | 0.0 | 2.16 Comm | 0.26086 | 0.26086 | 0.26086 | 0.0 | 2.06 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.01 Other | | 0.5075 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 44 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 : 47919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47919 -313.21224 -313.21224 -23.768563 324.13836 -309.71826 -85.725787 -313.21224 0 48000 -313.2126 -313.2126 5.8545637 3.800876 -0.08628073 13.849096 -313.2126 0 48100 -313.21261 -313.21261 0.064700416 -0.018338038 -0.092192375 0.30463166 -313.21261 0 48200 -313.21262 -313.21262 -0.012973317 -0.011233724 0.1226212 -0.15030743 -313.21262 0 48300 -313.21262 -313.21262 0.0951322 0.12347767 0.065397346 0.096521581 -313.21262 0 48400 -313.21262 -313.21262 0.00022536138 0.0011433911 -0.00054055506 7.3248102e-05 -313.21262 0 48500 -313.21262 -313.21262 0.00010315166 1.3250476e-05 0.0001857319 0.0001104726 -313.21262 0 48521 -313.21262 -313.21262 -1.7414936e-05 -5.4191536e-05 4.2165738e-05 -4.021901e-05 -313.21262 0 Loop time of 10.5921 on 1 procs for 602 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 = -313.212238518 -313.212615548 -313.212615548 Force two-norm initial, final = 0.557649 9.98791e-08 Force max component initial, final = 0.393157 6.57066e-08 Final line search alpha, max atom move = 1 6.57066e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6119 | 9.6119 | 9.6119 | 0.0 | 90.75 Neigh | 0.19126 | 0.19126 | 0.19126 | 0.0 | 1.81 Comm | 0.21337 | 0.21337 | 0.21337 | 0.0 | 2.01 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.01 Other | | 0.5739 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 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 : 48521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48521 -313.22893 -313.22893 -60.502671 349.68573 -337.07165 -194.1221 -313.22893 0 48600 -313.22925 -313.22925 7.1589466 13.387494 1.8355473 6.2537989 -313.22925 0 48700 -313.22926 -313.22926 -0.2765809 0.53314342 -0.430267 -0.93261913 -313.22926 0 48800 -313.22926 -313.22926 0.46336434 0.2598973 0.61211251 0.51808321 -313.22926 0 48900 -313.22926 -313.22926 -0.0017906616 -0.11105477 0.057200955 0.048481829 -313.22926 0 48960 -313.22926 -313.22926 -0.0035917263 -0.0081102405 -0.0019586427 -0.00070629575 -313.22926 0 Loop time of 7.71082 on 1 procs for 439 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 = -313.228929028 -313.229255871 -313.229255871 Force two-norm initial, final = 0.635712 1.52736e-05 Force max component initial, final = 0.42413 9.83236e-06 Final line search alpha, max atom move = 1 9.83236e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7757 | 6.7757 | 6.7757 | 0.0 | 87.87 Neigh | 0.24642 | 0.24642 | 0.24642 | 0.0 | 3.20 Comm | 0.25585 | 0.25585 | 0.25585 | 0.0 | 3.32 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.01 Other | | 0.4317 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 48960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48960 -313.22452 -313.22452 6.1345016 320.62321 -330.00495 27.785247 -313.22452 0 49000 -313.22471 -313.22471 -5.4278192 -10.534912 2.6356354 -8.3841811 -313.22471 0 49100 -313.22473 -313.22473 -1.5383235 -0.2332279 -3.8769457 -0.50479705 -313.22473 0 49200 -313.22473 -313.22473 1.2866511 -2.8434043 4.3125328 2.3908248 -313.22473 0 49300 -313.22474 -313.22474 0.49547882 -1.6696691 1.0378041 2.1183014 -313.22474 0 49400 -313.22474 -313.22474 0.092085736 0.13229529 0.0047959044 0.13916601 -313.22474 0 49500 -313.22474 -313.22474 0.0013224851 0.0095389219 0.0033143542 -0.0088858208 -313.22474 0 49600 -313.22474 -313.22474 0.0016784342 -0.0046330574 0.0045892998 0.0050790603 -313.22474 0 49662 -313.22474 -313.22474 0.0005092759 0.00073139206 0.00044216947 0.00035426617 -313.22474 0 Loop time of 12.7135 on 1 procs for 702 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 = -313.224516595 -313.224737 -313.224737 Force two-norm initial, final = 0.559303 1.81976e-06 Force max component initial, final = 0.400227 8.86799e-07 Final line search alpha, max atom move = 1 8.86799e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.47 | 11.47 | 11.47 | 0.0 | 90.22 Neigh | 0.43359 | 0.43359 | 0.43359 | 0.0 | 3.41 Comm | 0.29493 | 0.29493 | 0.29493 | 0.0 | 2.32 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.01 Other | | 0.5129 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 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 : 49662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49662 -313.19474 -313.19474 36.491247 275.1127 -341.41598 175.77702 -313.19474 0 49700 -313.19512 -313.19512 -1.3833909 -0.74882596 -10.262626 6.8612794 -313.19512 0 49800 -313.19515 -313.19515 4.3493507 3.0212367 11.356816 -1.3300006 -313.19515 0 49900 -313.19515 -313.19515 -0.83787492 -0.85551727 -1.597194 -0.060913505 -313.19515 0 50000 -313.19515 -313.19515 -0.00041684326 -6.3117292e-05 -0.0012655492 7.8136744e-05 -313.19515 0 50100 -313.19515 -313.19515 -1.8193217e-08 -2.7212052e-07 -7.6569262e-07 9.8323349e-07 -313.19515 0 50200 -313.19515 -313.19515 2.40001e-09 -1.5387406e-08 7.0222082e-09 1.5565228e-08 -313.19515 0 50282 -313.19515 -313.19515 -2.8733179e-09 -2.7305398e-09 -7.4213942e-10 -5.1472745e-09 -313.19515 0 Loop time of 11.1175 on 1 procs for 620 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 = -313.194740007 -313.195146346 -313.195146346 Force two-norm initial, final = 0.576973 8.22413e-12 Force max component initial, final = 0.414092 6.24252e-12 Final line search alpha, max atom move = 1 6.24252e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.144 | 10.144 | 10.144 | 0.0 | 91.24 Neigh | 0.21414 | 0.21414 | 0.21414 | 0.0 | 1.93 Comm | 0.18132 | 0.18132 | 0.18132 | 0.0 | 1.63 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.01 Other | | 0.5764 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 52 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 : 50282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50282 -313.13646 -313.13646 152.33692 268.31925 -271.8625 460.554 -313.13646 0 50300 -313.1377 -313.1377 34.186597 105.16967 26.431093 -29.040975 -313.1377 0 50400 -313.13791 -313.13791 -1.1354061 0.87681195 1.4417319 -5.7247621 -313.13791 0 50500 -313.13791 -313.13791 -1.0745194 0.011879829 -1.708989 -1.526449 -313.13791 0 50600 -313.13791 -313.13791 -0.63594649 0.61974499 -1.1221944 -1.4053901 -313.13791 0 50700 -313.13791 -313.13791 0.041319544 0.016908193 -0.0058586489 0.11290909 -313.13791 0 50800 -313.13791 -313.13791 0.056188455 0.0089171077 -0.044346874 0.20399513 -313.13791 0 50900 -313.13791 -313.13791 0.042134899 0.05294904 0.058598578 0.014857078 -313.13791 0 51000 -313.13791 -313.13791 -0.00015088184 -0.0073071464 -0.00063736297 0.0074918638 -313.13791 0 51098 -313.13791 -313.13791 -2.3554791e-06 3.4374796e-05 4.3853725e-05 -8.5294959e-05 -313.13791 0 Loop time of 14.7373 on 1 procs for 816 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 = -313.136458239 -313.137912254 -313.137912254 Force two-norm initial, final = 0.738789 1.32614e-07 Force max component initial, final = 0.558617 1.03447e-07 Final line search alpha, max atom move = 1 1.03447e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 90.16 Neigh | 0.45627 | 0.45627 | 0.45627 | 0.0 | 3.10 Comm | 0.20725 | 0.20725 | 0.20725 | 0.0 | 1.41 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.01 Other | | 0.7849 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 51098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51098 -313.05168 -313.05168 118.5067 111.81183 -284.97237 528.68065 -313.05168 0 51100 -313.05191 -313.05191 72.817578 83.306167 141.21138 -6.0648163 -313.05191 0 51200 -313.05403 -313.05403 -7.6078291 -13.76146 -7.5495842 -1.5124434 -313.05403 0 51300 -313.05405 -313.05405 0.14628777 0.25969009 -0.622967 0.80214022 -313.05405 0 51400 -313.05405 -313.05405 -0.34623821 0.94003085 -0.038110232 -1.9406352 -313.05405 0 51500 -313.05405 -313.05405 -0.19794554 -0.1782069 -0.16940053 -0.24622918 -313.05405 0 51600 -313.05405 -313.05405 6.2556664e-05 -0.0006597125 0.0021112425 -0.00126386 -313.05405 0 51664 -313.05405 -313.05405 -2.4294307e-05 0.00068767838 8.0609648e-05 -0.00084117095 -313.05405 0 Loop time of 10.3072 on 1 procs for 566 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 = -313.051684863 -313.054046483 -313.054046483 Force two-norm initial, final = 0.76594 1.39189e-06 Force max component initial, final = 0.641378 1.0203e-06 Final line search alpha, max atom move = 1 1.0203e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1264 | 9.1264 | 9.1264 | 0.0 | 88.54 Neigh | 0.42048 | 0.42048 | 0.42048 | 0.0 | 4.08 Comm | 0.26849 | 0.26849 | 0.26849 | 0.0 | 2.60 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.21 Other | | 0.47 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51664 -312.9429 -312.9429 163.27543 24.550568 -249.77986 715.05558 -312.9429 0 51700 -312.94673 -312.94673 50.539639 -68.818912 25.832071 194.60576 -312.94673 0 51800 -312.94703 -312.94703 -1.1967934 -5.741122 9.3203645 -7.1696227 -312.94703 0 51900 -312.94703 -312.94703 0.26326236 0.3242902 0.29487858 0.17061831 -312.94703 0 52000 -312.94703 -312.94703 0.1140963 0.40496876 -0.095404942 0.032725075 -312.94703 0 52100 -312.94703 -312.94703 0.057656343 -0.14033569 -0.33766803 0.65097276 -312.94703 0 52200 -312.94703 -312.94703 0.30523858 0.48153722 0.082079011 0.3520995 -312.94703 0 52300 -312.94703 -312.94703 0.037187654 0.13129306 -0.079053125 0.059323023 -312.94703 0 52400 -312.94703 -312.94703 -0.16280882 -0.065352357 -0.15516545 -0.26790864 -312.94703 0 52493 -312.94703 -312.94703 -0.0039507746 -0.0041713374 -0.0036038662 -0.0040771202 -312.94703 0 Loop time of 14.6762 on 1 procs for 829 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 = -312.942897767 -312.947031816 -312.947031816 Force two-norm initial, final = 0.95304 8.50221e-06 Force max component initial, final = 0.867621 5.06271e-06 Final line search alpha, max atom move = 1 5.06271e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.357 | 13.357 | 13.357 | 0.0 | 91.01 Neigh | 0.28871 | 0.28871 | 0.28871 | 0.0 | 1.97 Comm | 0.2236 | 0.2236 | 0.2236 | 0.0 | 1.52 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.01 Other | | 0.8045 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 Neighbor list builds = 59 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 : 52493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52493 -312.81831 -312.81831 185.23218 -71.504514 -210.94755 838.14862 -312.81831 0 52500 -312.82188 -312.82188 241.08279 484.9426 10.920481 227.38529 -312.82188 0 52600 -312.8237 -312.8237 9.6442766 20.308553 12.688291 -4.0640145 -312.8237 0 52700 -312.82372 -312.82372 1.1345818 1.3991482 1.0000469 1.0045503 -312.82372 0 52800 -312.82372 -312.82372 -0.13010401 -0.67398629 0.10904346 0.1746308 -312.82372 0 52900 -312.82372 -312.82372 0.17232313 0.03989151 0.2629207 0.2141572 -312.82372 0 53000 -312.82372 -312.82372 -0.00026356288 -0.00027855057 -3.3305241e-05 -0.00047883284 -312.82372 0 53100 -312.82372 -312.82372 6.8276297e-05 0.00012431604 3.1671176e-05 4.8841676e-05 -312.82372 0 53180 -312.82372 -312.82372 -6.9112413e-06 1.920501e-06 -8.6968295e-06 -1.3957395e-05 -312.82372 0 Loop time of 12.1443 on 1 procs for 687 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 = -312.818312865 -312.823720259 -312.823720259 Force two-norm initial, final = 1.09236 2.01825e-08 Force max component initial, final = 1.01724 1.69362e-08 Final line search alpha, max atom move = 1 1.69362e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 87.99 Neigh | 0.40506 | 0.40506 | 0.40506 | 0.0 | 3.34 Comm | 0.33702 | 0.33702 | 0.33702 | 0.0 | 2.78 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.01 Other | | 0.7147 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 53180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53180 -312.68422 -312.68422 172.96684 -188.84067 -183.31559 891.05676 -312.68422 0 53200 -312.6893 -312.6893 -69.079531 -202.91632 -125.83991 121.51764 -312.6893 0 53300 -312.69012 -312.69012 1.1109895 0.38862748 -1.837543 4.781884 -312.69012 0 53400 -312.69012 -312.69012 1.488327 0.69792052 2.2651316 1.501929 -312.69012 0 53500 -312.69012 -312.69012 0.16639249 0.81321876 -0.96425772 0.65021643 -312.69012 0 53600 -312.69012 -312.69012 -0.0044088518 0.001467169 0.0066194109 -0.021313135 -312.69012 0 53700 -312.69012 -312.69012 -0.00016034197 -0.00056362834 0.00020564678 -0.00012304434 -312.69012 0 53800 -312.69012 -312.69012 -7.6370524e-06 -5.4760848e-05 3.0678878e-05 1.1708133e-06 -312.69012 0 53900 -312.69012 -312.69012 7.6297121e-08 -6.3901399e-07 6.5614852e-07 2.1175683e-07 -312.69012 0 54000 -312.69012 -312.69012 -3.6066513e-09 5.5865209e-09 -5.897908e-09 -1.0508567e-08 -312.69012 0 54037 -312.69012 -312.69012 3.5813575e-08 2.7579993e-08 8.4710595e-08 -4.849864e-09 -312.69012 0 Loop time of 15.1603 on 1 procs for 857 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 = -312.684218276 -312.690121763 -312.690121763 Force two-norm initial, final = 1.17136 1.08471e-10 Force max component initial, final = 1.08178 1.02874e-10 Final line search alpha, max atom move = 1 1.02874e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.549 | 13.549 | 13.549 | 0.0 | 89.37 Neigh | 0.35657 | 0.35657 | 0.35657 | 0.0 | 2.35 Comm | 0.18277 | 0.18277 | 0.18277 | 0.0 | 1.21 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0018077 | 0.0018077 | 0.0018077 | 0.0 | 0.01 Other | | 1.07 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 54037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54037 -312.54568 -312.54568 195.21567 -240.97653 -112.31994 938.94349 -312.54568 0 54100 -312.55186 -312.55186 -9.9505793 5.7179304 -4.5740678 -30.995601 -312.55186 0 54200 -312.552 -312.552 -0.64800409 -0.8023738 -0.1665627 -0.97507578 -312.552 0 54300 -312.552 -312.552 2.2041681 4.4243118 -0.23555197 2.4237446 -312.552 0 54400 -312.552 -312.552 -0.093619319 -0.087638535 -0.074215996 -0.11900343 -312.552 0 54500 -312.552 -312.552 -0.010509173 0.020962761 0.0090140823 -0.061504363 -312.552 0 54600 -312.552 -312.552 -0.060638376 -0.10991758 -0.0696422 -0.0023553527 -312.552 0 54700 -312.552 -312.552 0.0099381439 0.0043780761 0.006446126 0.01899023 -312.552 0 54800 -312.552 -312.552 -0.012103743 -0.0082730044 -0.012406808 -0.015631416 -312.552 0 54879 -312.552 -312.552 1.4614093e-07 8.7602333e-07 -3.6545005e-07 -7.2150492e-08 -312.552 0 Loop time of 15.169 on 1 procs for 842 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 = -312.545681979 -312.552002657 -312.552002657 Force two-norm initial, final = 1.22965 3.07659e-09 Force max component initial, final = 1.14022 1.06442e-09 Final line search alpha, max atom move = 1 1.06442e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.279 | 13.279 | 13.279 | 0.0 | 87.54 Neigh | 0.4862 | 0.4862 | 0.4862 | 0.0 | 3.21 Comm | 0.34811 | 0.34811 | 0.34811 | 0.0 | 2.29 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.01 Other | | 1.054 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 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 : 54879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54879 -312.40974 -312.40974 181.61038 -273.29066 -115.74427 933.86607 -312.40974 0 54900 -312.41516 -312.41516 -40.613759 44.675863 -11.534088 -154.98305 -312.41516 0 55000 -312.41573 -312.41573 3.8304631 -6.1942768 6.4974052 11.188261 -312.41573 0 55100 -312.41576 -312.41576 -1.0875965 -1.1566122 -1.1674962 -0.93868099 -312.41576 0 55200 -312.41576 -312.41576 -0.31311523 0.27456023 -1.2114778 -0.0024281394 -312.41576 0 55300 -312.41576 -312.41576 -0.017311182 -0.14768789 0.22068857 -0.12493422 -312.41576 0 55400 -312.41576 -312.41576 -0.026648581 -0.03030988 -0.014317978 -0.035317884 -312.41576 0 55500 -312.41576 -312.41576 -0.023802805 -0.037307431 -0.022046685 -0.012054299 -312.41576 0 55600 -312.41576 -312.41576 0.03799384 0.04811894 0.02729108 0.0385715 -312.41576 0 55700 -312.41576 -312.41576 -1.1066412e-06 9.1008432e-07 -3.0252404e-06 -1.2047675e-06 -312.41576 0 55800 -312.41576 -312.41576 3.7454873e-09 2.4434499e-09 3.3461404e-09 5.4468716e-09 -312.41576 0 55877 -312.41576 -312.41576 -6.9724802e-09 1.23706e-09 -5.305288e-09 -1.6849213e-08 -312.41576 0 Loop time of 17.8764 on 1 procs for 998 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 = -312.409735039 -312.415763895 -312.415763895 Force two-norm initial, final = 1.23311 2.226e-11 Force max component initial, final = 1.13441 2.04632e-11 Final line search alpha, max atom move = 1 2.04632e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.243 | 16.243 | 16.243 | 0.0 | 90.86 Neigh | 0.47835 | 0.47835 | 0.47835 | 0.0 | 2.68 Comm | 0.25615 | 0.25615 | 0.25615 | 0.0 | 1.43 Output | 0.02145 | 0.02145 | 0.02145 | 0.0 | 0.12 Modify | 0.023071 | 0.023071 | 0.023071 | 0.0 | 0.13 Other | | 0.8543 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55877 -312.28106 -312.28106 174.63921 -282.53169 -87.994399 894.44373 -312.28106 0 55900 -312.286 -312.286 19.864639 -7.2911474 0.53647085 66.348593 -312.286 0 56000 -312.28641 -312.28641 -1.4626184 0.51739476 -1.9908962 -2.9143539 -312.28641 0 56100 -312.28642 -312.28642 0.80287507 -0.87632628 1.2647783 2.0201732 -312.28642 0 56200 -312.28643 -312.28643 -0.15810607 -0.62368539 -0.54694242 0.6963096 -312.28643 0 56300 -312.28643 -312.28643 -0.053019576 -0.0070499488 -0.14826034 -0.0037484369 -312.28643 0 56400 -312.28643 -312.28643 -0.015903172 0.011447868 -0.03258089 -0.026576494 -312.28643 0 56500 -312.28643 -312.28643 0.017231961 0.03615932 0.029995077 -0.014458516 -312.28643 0 56600 -312.28643 -312.28643 0.0018737995 0.0071717595 0.004200568 -0.005750929 -312.28643 0 56700 -312.28643 -312.28643 -4.727377e-06 -5.243479e-06 -5.1919201e-06 -3.7467317e-06 -312.28643 0 56741 -312.28643 -312.28643 -5.5016625e-08 -8.9771563e-08 -7.8707478e-08 3.4291659e-09 -312.28643 0 Loop time of 15.5571 on 1 procs for 864 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 = -312.281056859 -312.286425567 -312.286425567 Force two-norm initial, final = 1.18457 2.18722e-10 Force max component initial, final = 1.08684 1.09139e-10 Final line search alpha, max atom move = 1 1.09139e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.756 | 13.756 | 13.756 | 0.0 | 88.42 Neigh | 0.63172 | 0.63172 | 0.63172 | 0.0 | 4.06 Comm | 0.27753 | 0.27753 | 0.27753 | 0.0 | 1.78 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.14 Other | | 0.8692 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 56741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56741 -312.16437 -312.16437 200.50319 -220.63262 -64.800182 886.94237 -312.16437 0 56800 -312.16934 -312.16934 -5.933125 4.6576076 -12.909516 -9.5474669 -312.16934 0 56900 -312.16949 -312.16949 -1.42146 -2.6648222 3.2463049 -4.8458627 -312.16949 0 57000 -312.1695 -312.1695 -0.95185815 -0.75529115 -2.2946521 0.19436879 -312.1695 0 57100 -312.1695 -312.1695 0.62797508 0.13051508 1.8026533 -0.049243103 -312.1695 0 57200 -312.1695 -312.1695 0.25093043 0.650579 -0.033271484 0.13548376 -312.1695 0 57300 -312.1695 -312.1695 0.13023717 -0.014572065 0.33660795 0.06867561 -312.1695 0 57400 -312.1695 -312.1695 0.049822695 0.1190123 0.017450607 0.013005182 -312.1695 0 57500 -312.1695 -312.1695 -0.0020516834 -0.0015184167 -0.0024621274 -0.0021745062 -312.1695 0 57600 -312.1695 -312.1695 -1.740098e-06 -2.3485943e-07 -1.9772004e-06 -3.0082343e-06 -312.1695 0 57700 -312.1695 -312.1695 -2.939608e-07 5.0719585e-06 -5.2824197e-06 -6.7142119e-07 -312.1695 0 57800 -312.1695 -312.1695 -1.8252062e-09 -3.1645858e-08 1.9088104e-08 7.0821363e-09 -312.1695 0 57821 -312.1695 -312.1695 1.6272611e-08 -1.932804e-07 7.2840008e-08 1.6925822e-07 -312.1695 0 Loop time of 19.3214 on 1 procs for 1080 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 = -312.16436988 -312.169500958 -312.169500958 Force two-norm initial, final = 1.14814 3.32468e-10 Force max component initial, final = 1.07804 2.35056e-10 Final line search alpha, max atom move = 1 2.35056e-10 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.321 | 17.321 | 17.321 | 0.0 | 89.64 Neigh | 0.63603 | 0.63603 | 0.63603 | 0.0 | 3.29 Comm | 0.39462 | 0.39462 | 0.39462 | 0.0 | 2.04 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0022774 | 0.0022774 | 0.0022774 | 0.0 | 0.01 Other | | 0.9674 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 57821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57821 -312.06487 -312.06487 192.02562 -193.37545 -13.607586 783.05991 -312.06487 0 57900 -312.06859 -312.06859 -12.994371 -15.278883 -13.908516 -9.7957155 -312.06859 0 58000 -312.06869 -312.06869 -0.31570966 5.2530358 -5.6337293 -0.56643547 -312.06869 0 58100 -312.06869 -312.06869 -1.3317697 -2.34512 0.814222 -2.4644112 -312.06869 0 58200 -312.06869 -312.06869 -0.0049232483 -0.037991726 -0.021470092 0.044692073 -312.06869 0 58300 -312.06869 -312.06869 -0.00049647302 0.0022087476 0.0035961864 -0.007294353 -312.06869 0 58381 -312.06869 -312.06869 -0.00010935591 -0.00010728756 -1.025114e-05 -0.00021052903 -312.06869 0 Loop time of 9.58891 on 1 procs for 560 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 = -312.064869361 -312.068691937 -312.068691937 Force two-norm initial, final = 1.01064 8.55342e-07 Force max component initial, final = 0.952143 2.55968e-07 Final line search alpha, max atom move = 1 2.55968e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3867 | 8.3867 | 8.3867 | 0.0 | 87.46 Neigh | 0.37321 | 0.37321 | 0.37321 | 0.0 | 3.89 Comm | 0.17272 | 0.17272 | 0.17272 | 0.0 | 1.80 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.01 Other | | 0.6549 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 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 : 58381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58381 -311.98327 -311.98327 140.62423 -183.49972 10.57579 594.7966 -311.98327 0 58400 -311.98528 -311.98528 -82.599395 -128.89158 -35.984211 -82.922397 -311.98528 0 58500 -311.98556 -311.98556 0.19430749 2.4371151 -1.4235852 -0.43060747 -311.98556 0 58600 -311.98557 -311.98557 -0.18899922 -0.39583551 0.30646037 -0.47762254 -311.98557 0 58700 -311.98557 -311.98557 -0.021300253 -0.035059104 -0.032388232 0.0035465765 -311.98557 0 58726 -311.98557 -311.98557 0.00094582635 0.0064377637 0.0029871924 -0.006587477 -311.98557 0 Loop time of 5.86256 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.983268589 -311.985567693 -311.985567693 Force two-norm initial, final = 0.782913 1.95446e-05 Force max component initial, final = 0.723485 8.01231e-06 Final line search alpha, max atom move = 1 8.01231e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1527 | 5.1527 | 5.1527 | 0.0 | 87.89 Neigh | 0.24307 | 0.24307 | 0.24307 | 0.0 | 4.15 Comm | 0.098046 | 0.098046 | 0.098046 | 0.0 | 1.67 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.02104 | 0.02104 | 0.02104 | 0.0 | 0.36 Other | | 0.3476 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58726 -311.9191 -311.9191 130.20212 -100.77027 21.304768 470.07186 -311.9191 0 58800 -311.9205 -311.9205 -3.0320187 -4.259233 4.317509 -9.1543321 -311.9205 0 58900 -311.92052 -311.92052 -0.40616652 0.065916396 -0.75076399 -0.53365197 -311.92052 0 59000 -311.92052 -311.92052 -0.11413447 -0.7118088 -0.10509189 0.47449728 -311.92052 0 59100 -311.92052 -311.92052 -0.09422999 -0.018046634 -0.017070948 -0.24757239 -311.92052 0 59200 -311.92052 -311.92052 0.044609914 0.038831569 0.049372203 0.045625968 -311.92052 0 59300 -311.92052 -311.92052 -0.012788212 -0.0098602795 -0.016868254 -0.011636103 -311.92052 0 59400 -311.92052 -311.92052 -3.2506152e-05 -0.00070206035 9.6825102e-05 0.00050771679 -311.92052 0 59489 -311.92052 -311.92052 -1.1120609e-05 -4.4948613e-06 -1.7710656e-05 -1.1156311e-05 -311.92052 0 Loop time of 12.912 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.919103226 -311.920519143 -311.920519143 Force two-norm initial, final = 0.605779 2.79006e-08 Force max component initial, final = 0.571912 2.1551e-08 Final line search alpha, max atom move = 1 2.1551e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.436 | 11.436 | 11.436 | 0.0 | 88.57 Neigh | 0.40567 | 0.40567 | 0.40567 | 0.0 | 3.14 Comm | 0.32084 | 0.32084 | 0.32084 | 0.0 | 2.48 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.021935 | 0.021935 | 0.021935 | 0.0 | 0.17 Other | | 0.7273 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 59489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59489 -311.87541 -311.87541 128.19661 -12.668931 33.98904 363.26971 -311.87541 0 59500 -311.876 -311.876 21.143859 21.337197 26.133679 15.960702 -311.876 0 59600 -311.87618 -311.87618 1.0328986 -0.20703719 2.3599357 0.94579728 -311.87618 0 59700 -311.87618 -311.87618 0.58750241 0.38503766 1.0465383 0.33093123 -311.87618 0 59800 -311.87618 -311.87618 0.15150193 0.052131397 -0.024298872 0.42667327 -311.87618 0 59900 -311.87618 -311.87618 0.00034775065 0.00019991447 0.00063667697 0.0002066605 -311.87618 0 60000 -311.87618 -311.87618 5.3000569e-05 5.7560231e-05 4.7978102e-05 5.3463375e-05 -311.87618 0 60100 -311.87618 -311.87618 3.8379713e-07 2.9966737e-07 4.3953298e-07 4.1219103e-07 -311.87618 0 60200 -311.87618 -311.87618 -3.1494983e-08 1.4633112e-09 -3.0620343e-08 -6.5327917e-08 -311.87618 0 60299 -311.87618 -311.87618 -3.0026543e-09 3.6460143e-09 -7.5303564e-09 -5.1236207e-09 -311.87618 0 Loop time of 13.5322 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.875410913 -311.876183585 -311.876183585 Force two-norm initial, final = 0.457941 1.2225e-11 Force max component initial, final = 0.442068 9.16527e-12 Final line search alpha, max atom move = 1 9.16527e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 90.92 Neigh | 0.32988 | 0.32988 | 0.32988 | 0.0 | 2.44 Comm | 0.26434 | 0.26434 | 0.26434 | 0.0 | 1.95 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.01 Other | | 0.6324 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60299 -311.85158 -311.85158 60.94541 -82.580204 60.914421 204.50201 -311.85158 0 60300 -311.8516 -311.8516 -39.564666 -59.947891 -19.307489 -39.438617 -311.8516 0 60400 -311.85183 -311.85183 -1.162892 -0.89331606 -2.524599 -0.070761032 -311.85183 0 60500 -311.85183 -311.85183 -0.85388774 -2.0812419 -1.9091694 1.4287481 -311.85183 0 60600 -311.85183 -311.85183 -0.57289598 -0.84328853 -0.8419736 -0.033425803 -311.85183 0 60700 -311.85183 -311.85183 0.75454966 0.91299644 0.85615305 0.49449951 -311.85183 0 60800 -311.85183 -311.85183 -0.057780162 -0.049493085 -0.49144978 0.36760238 -311.85183 0 60900 -311.85183 -311.85183 0.0068198801 0.055578557 0.043322197 -0.078441114 -311.85183 0 61000 -311.85183 -311.85183 0.052721776 0.15432715 0.026928114 -0.023089932 -311.85183 0 61100 -311.85183 -311.85183 -2.7507736e-06 3.2635217e-06 1.4140282e-05 -2.5656125e-05 -311.85183 0 61200 -311.85183 -311.85183 -4.0976079e-08 -1.2169112e-07 1.4813079e-07 -1.4936791e-07 -311.85183 0 61238 -311.85183 -311.85183 1.87725e-09 2.2526753e-08 -2.3828229e-09 -1.451218e-08 -311.85183 0 Loop time of 15.3779 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.851576825 -311.851831963 -311.851831963 Force two-norm initial, final = 0.284878 4.47753e-11 Force max component initial, final = 0.248912 2.74235e-11 Final line search alpha, max atom move = 1 2.74235e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.102 | 14.102 | 14.102 | 0.0 | 91.71 Neigh | 0.22625 | 0.22625 | 0.22625 | 0.0 | 1.47 Comm | 0.26922 | 0.26922 | 0.26922 | 0.0 | 1.75 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.01 Other | | 0.7779 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61238 -311.84906 -311.84906 3.9166245 -51.09167 43.769234 19.072309 -311.84906 0 61300 -311.84908 -311.84908 0.1089542 0.63170957 -0.90876911 0.60392213 -311.84908 0 61400 -311.84908 -311.84908 0.31291396 0.41182115 0.97848282 -0.4515621 -311.84908 0 61500 -311.84908 -311.84908 -0.08730551 -0.1287421 -0.10405201 -0.029122421 -311.84908 0 61600 -311.84908 -311.84908 -0.0083526434 -0.012328247 -0.011852278 -0.00087740495 -311.84908 0 61700 -311.84908 -311.84908 -4.8900109e-06 -8.9664375e-05 -0.00014877653 0.00022377088 -311.84908 0 61800 -311.84908 -311.84908 3.2367041e-05 5.8504611e-06 8.0826829e-05 1.0423832e-05 -311.84908 0 61900 -311.84908 -311.84908 -3.083933e-09 1.9331303e-07 -1.7710254e-07 -2.5462287e-08 -311.84908 0 61932 -311.84908 -311.84908 -2.4863805e-08 -1.4892438e-08 -1.4104852e-08 -4.5594125e-08 -311.84908 0 Loop time of 11.376 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.849058672 -311.849076095 -311.849076095 Force two-norm initial, final = 0.0864439 6.1415e-11 Force max component initial, final = 0.0621931 5.55009e-11 Final line search alpha, max atom move = 1 5.55009e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.564 | 10.564 | 10.564 | 0.0 | 92.86 Neigh | 0.025712 | 0.025712 | 0.025712 | 0.0 | 0.23 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 1.32 Output | 0.02063 | 0.02063 | 0.02063 | 0.0 | 0.18 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.01 Other | | 0.6145 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 61932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61932 -311.86817 -311.86817 -26.679519 25.213803 27.482473 -132.73483 -311.86817 0 62000 -311.86829 -311.86829 0.88466121 2.8977904 -1.6985981 1.4547913 -311.86829 0 62100 -311.86829 -311.86829 1.4757987 1.4406009 1.3781445 1.6086506 -311.86829 0 62200 -311.86829 -311.86829 -0.24643674 -0.70807849 -0.70054036 0.66930863 -311.86829 0 62264 -311.86829 -311.86829 0.0077249593 -0.0062782625 0.012215425 0.017237716 -311.86829 0 Loop time of 5.44243 on 1 procs for 332 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.86816986 -311.868290701 -311.868290701 Force two-norm initial, final = 0.173534 3.07954e-05 Force max component initial, final = 0.161577 2.09837e-05 Final line search alpha, max atom move = 1 2.09837e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0106 | 5.0106 | 5.0106 | 0.0 | 92.07 Neigh | 0.07645 | 0.07645 | 0.07645 | 0.0 | 1.40 Comm | 0.11168 | 0.11168 | 0.11168 | 0.0 | 2.05 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.01 Other | | 0.2429 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 62264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62264 -311.90724 -311.90724 -53.206186 37.029507 54.062439 -250.7105 -311.90724 0 62300 -311.90767 -311.90767 -7.7966212 2.7631635 -24.901051 -1.2519757 -311.90767 0 62400 -311.9077 -311.9077 -1.0474646 -0.76017987 -1.774379 -0.60783492 -311.9077 0 62500 -311.9077 -311.9077 0.081613155 0.3978797 0.072541499 -0.22558173 -311.9077 0 62600 -311.9077 -311.9077 0.10462014 0.089565526 0.10313333 0.12116155 -311.9077 0 62700 -311.9077 -311.9077 -9.4098519e-07 -0.00027427547 0.00040795011 -0.0001364976 -311.9077 0 62800 -311.9077 -311.9077 0.0001318128 0.00011367435 0.00013932711 0.00014243693 -311.9077 0 62846 -311.9077 -311.9077 -2.2279615e-07 1.2675236e-06 -3.0920634e-06 1.1561514e-06 -311.9077 0 Loop time of 9.72612 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.907238489 -311.907697391 -311.907697391 Force two-norm initial, final = 0.327921 4.46544e-09 Force max component initial, final = 0.305173 3.76332e-09 Final line search alpha, max atom move = 1 3.76332e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8222 | 8.8222 | 8.8222 | 0.0 | 90.71 Neigh | 0.21275 | 0.21275 | 0.21275 | 0.0 | 2.19 Comm | 0.21153 | 0.21153 | 0.21153 | 0.0 | 2.17 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.01 Other | | 0.4783 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62846 -311.96675 -311.96675 -107.68343 50.878486 19.570613 -393.49938 -311.96675 0 62900 -311.96779 -311.96779 20.997532 22.266546 -25.767047 66.493096 -311.96779 0 63000 -311.96786 -311.96786 -0.4305987 0.10876106 -0.18038626 -1.2201709 -311.96786 0 63100 -311.96787 -311.96787 -1.5501073 -1.7726074 0.20774707 -3.0854616 -311.96787 0 63200 -311.96787 -311.96787 -0.0073529082 -0.012253072 -0.012820116 0.0030144637 -311.96787 0 63300 -311.96787 -311.96787 -0.00099774265 -0.00072559006 -0.00035145557 -0.0019161823 -311.96787 0 63400 -311.96787 -311.96787 -6.0771208e-05 7.5397794e-05 -0.0001610803 -9.6631122e-05 -311.96787 0 63500 -311.96787 -311.96787 -0.00014858215 -0.00013715413 -6.0969494e-05 -0.00024762281 -311.96787 0 63600 -311.96787 -311.96787 -1.2800261e-05 -1.3221477e-05 -1.402307e-05 -1.1156235e-05 -311.96787 0 63666 -311.96787 -311.96787 6.6036179e-09 -2.2128559e-09 4.6530171e-08 -2.4506462e-08 -311.96787 0 Loop time of 13.7606 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.966752959 -311.967866292 -311.967866292 Force two-norm initial, final = 0.502506 8.30446e-11 Force max component initial, final = 0.478933 5.66229e-11 Final line search alpha, max atom move = 1 5.66229e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.169 | 12.169 | 12.169 | 0.0 | 88.44 Neigh | 0.56087 | 0.56087 | 0.56087 | 0.0 | 4.08 Comm | 0.27895 | 0.27895 | 0.27895 | 0.0 | 2.03 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.01 Other | | 0.7494 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 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 : 63666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63666 -312.04511 -312.04511 -118.28172 171.98146 8.7958992 -535.6225 -312.04511 0 63700 -312.04684 -312.04684 -20.898532 32.476269 -76.692323 -18.479543 -312.04684 0 63800 -312.04706 -312.04706 1.6535623 1.0908791 0.65911 3.2106977 -312.04706 0 63900 -312.04706 -312.04706 1.4425214 2.726898 1.741603 -0.14093659 -312.04706 0 64000 -312.04707 -312.04707 0.99534103 0.097205734 2.2254222 0.66339514 -312.04707 0 64100 -312.04707 -312.04707 -0.021681018 0.035183305 0.052848861 -0.15307522 -312.04707 0 64200 -312.04707 -312.04707 -0.061802987 -0.026454453 0.0059205197 -0.16487503 -312.04707 0 64300 -312.04707 -312.04707 -0.073681043 -0.0058993822 -0.0388875 -0.17625625 -312.04707 0 64400 -312.04707 -312.04707 0.068342804 0.031996145 0.10644822 0.066584046 -312.04707 0 64500 -312.04707 -312.04707 -0.00014975326 0.00060189782 -0.0010608586 9.7009667e-06 -312.04707 0 64600 -312.04707 -312.04707 1.4857778e-07 1.1515799e-07 1.6735176e-07 1.632236e-07 -312.04707 0 64700 -312.04707 -312.04707 5.2737887e-10 3.2953831e-08 3.5047217e-09 -3.4876416e-08 -312.04707 0 64729 -312.04707 -312.04707 -2.0162898e-09 -3.5376303e-10 -2.2669567e-10 -5.4684107e-09 -312.04707 0 Loop time of 17.8757 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.045106459 -312.047065542 -312.047065542 Force two-norm initial, final = 0.707094 1.11531e-11 Force max component initial, final = 0.651791 6.65485e-12 Final line search alpha, max atom move = 1 6.65485e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.957 | 15.957 | 15.957 | 0.0 | 89.27 Neigh | 0.5458 | 0.5458 | 0.5458 | 0.0 | 3.05 Comm | 0.37659 | 0.37659 | 0.37659 | 0.0 | 2.11 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0021882 | 0.0021882 | 0.0021882 | 0.0 | 0.01 Other | | 0.9939 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 64729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64729 -312.14042 -312.14042 -138.67769 207.47132 20.419949 -643.92435 -312.14042 0 64800 -312.14316 -312.14316 14.370876 27.210726 6.7480157 9.153885 -312.14316 0 64900 -312.14332 -312.14332 0.73123735 -2.1375061 2.5771584 1.7540598 -312.14332 0 65000 -312.14332 -312.14332 1.2930892 -0.55993091 2.9937701 1.4454282 -312.14332 0 65100 -312.14332 -312.14332 -0.077931775 0.0090042572 -0.134966 -0.10783358 -312.14332 0 65200 -312.14332 -312.14332 -0.10322906 -0.13308001 -0.0011703651 -0.17543679 -312.14332 0 65300 -312.14332 -312.14332 -9.5434812e-05 8.1112277e-05 -0.00049480114 0.00012738443 -312.14332 0 65400 -312.14332 -312.14332 -6.2215878e-05 1.7922727e-05 -0.00019383932 -1.0731037e-05 -312.14332 0 65404 -312.14332 -312.14332 -0.00010672963 -0.00017787256 -1.5100025e-05 -0.00012721632 -312.14332 0 Loop time of 11.5823 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.140421142 -312.143322272 -312.143322272 Force two-norm initial, final = 0.850832 2.74916e-07 Force max component initial, final = 0.783415 2.16311e-07 Final line search alpha, max atom move = 1 2.16311e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.233 | 10.233 | 10.233 | 0.0 | 88.35 Neigh | 0.50056 | 0.50056 | 0.50056 | 0.0 | 4.32 Comm | 0.19079 | 0.19079 | 0.19079 | 0.0 | 1.65 Output | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.18 Modify | 0.021704 | 0.021704 | 0.021704 | 0.0 | 0.19 Other | | 0.6158 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 65404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65404 -312.25055 -312.25055 -155.51006 243.82861 24.112057 -734.47086 -312.25055 0 65500 -312.25437 -312.25437 -1.0584301 14.186949 -0.26268818 -17.099551 -312.25437 0 65600 -312.25442 -312.25442 0.35879328 2.0783917 0.97727231 -1.9792842 -312.25442 0 65700 -312.25442 -312.25442 0.45235616 -0.80155761 -0.44428092 2.602907 -312.25442 0 65800 -312.25442 -312.25442 0.38249715 0.095852461 0.52678877 0.52485021 -312.25442 0 65900 -312.25442 -312.25442 0.16910802 0.22797117 0.15683155 0.12252135 -312.25442 0 66000 -312.25442 -312.25442 -0.0091605143 -0.056341594 -0.019802311 0.048662362 -312.25442 0 66100 -312.25442 -312.25442 -0.039154229 -0.0047880372 0.014667364 -0.12734201 -312.25442 0 66200 -312.25442 -312.25442 0.002632607 0.00055706407 0.0063826789 0.00095807801 -312.25442 0 66300 -312.25442 -312.25442 0.00034780896 0.000386518 0.00029609256 0.00036081632 -312.25442 0 66352 -312.25442 -312.25442 1.3701852e-07 7.6646609e-06 -1.1683577e-05 4.4299712e-06 -312.25442 0 Loop time of 16.0166 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.250547056 -312.25442273 -312.25442273 Force two-norm initial, final = 0.973473 1.83046e-08 Force max component initial, final = 0.893336 1.42079e-08 Final line search alpha, max atom move = 1 1.42079e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.4 | 14.4 | 14.4 | 0.0 | 89.91 Neigh | 0.53352 | 0.53352 | 0.53352 | 0.0 | 3.33 Comm | 0.27782 | 0.27782 | 0.27782 | 0.0 | 1.73 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.01 Other | | 0.8024 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 66352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66352 -312.37253 -312.37253 -154.43562 257.49661 77.038771 -797.84223 -312.37253 0 66400 -312.37696 -312.37696 3.0660961 -44.694759 21.120442 32.772605 -312.37696 0 66500 -312.37722 -312.37722 -4.1225965 -7.1012246 -7.2558404 1.9892755 -312.37722 0 66600 -312.37724 -312.37724 0.6232975 -0.30673753 0.25644941 1.9201806 -312.37724 0 66700 -312.37724 -312.37724 -0.28897663 -1.0980916 -0.45073465 0.68189637 -312.37724 0 66800 -312.37724 -312.37724 0.0042453743 0.018054246 0.012662475 -0.017980598 -312.37724 0 66900 -312.37724 -312.37724 -0.0048760366 0.003520121 0.01978331 -0.037931541 -312.37724 0 67000 -312.37724 -312.37724 -1.2116853e-05 0.00022936443 0.0004068114 -0.00067252639 -312.37724 0 67100 -312.37724 -312.37724 1.0180904e-06 -1.9927666e-06 -2.8464635e-06 7.8935013e-06 -312.37724 0 67200 -312.37724 -312.37724 -5.5960144e-09 -7.795386e-09 -1.0996949e-08 2.0042921e-09 -312.37724 0 67300 -312.37724 -312.37724 -1.5504321e-09 -1.0790314e-09 -9.2597814e-10 -2.6462869e-09 -312.37724 0 67400 -312.37724 -312.37724 -4.0955802e-09 -2.1573488e-09 -4.7981538e-09 -5.3312379e-09 -312.37724 0 67419 -312.37724 -312.37724 2.690077e-09 4.6799004e-09 3.2578879e-09 1.3244272e-10 -312.37724 0 Loop time of 18.0516 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.372526878 -312.377239282 -312.377239282 Force two-norm initial, final = 1.0589 7.07153e-12 Force max component initial, final = 0.970145 5.68775e-12 Final line search alpha, max atom move = 1 5.68775e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.231 | 16.231 | 16.231 | 0.0 | 89.91 Neigh | 0.45087 | 0.45087 | 0.45087 | 0.0 | 2.50 Comm | 0.30923 | 0.30923 | 0.30923 | 0.0 | 1.71 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0021949 | 0.0021949 | 0.0021949 | 0.0 | 0.01 Other | | 1.058 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 67419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67419 -312.50248 -312.50248 -161.48905 252.1907 101.14619 -837.80404 -312.50248 0 67500 -312.50814 -312.50814 -13.146844 1.9640804 -51.205509 9.8008965 -312.50814 0 67600 -312.50825 -312.50825 -0.55144342 5.0377802 -4.0668864 -2.6252241 -312.50825 0 67700 -312.50826 -312.50826 1.003996 0.5160144 1.449134 1.0468395 -312.50826 0 67800 -312.50826 -312.50826 -0.27495244 -0.37923696 -0.085380965 -0.36023941 -312.50826 0 67900 -312.50826 -312.50826 -0.11218501 -0.004215897 -0.20585433 -0.1264848 -312.50826 0 68000 -312.50826 -312.50826 0.084687485 0.14791642 0.048256194 0.057889838 -312.50826 0 68100 -312.50826 -312.50826 0.049069015 0.18093102 -0.046331781 0.012607811 -312.50826 0 68200 -312.50826 -312.50826 0.0029546219 0.054339995 -0.0071175467 -0.038358582 -312.50826 0 68300 -312.50826 -312.50826 2.6235528e-05 5.3319298e-05 -3.2614767e-06 2.8648761e-05 -312.50826 0 68400 -312.50826 -312.50826 1.8836792e-07 9.0802643e-07 -7.155829e-07 3.7266023e-07 -312.50826 0 68500 -312.50826 -312.50826 -7.779146e-09 -1.3016298e-09 -1.217599e-08 -9.859818e-09 -312.50826 0 68558 -312.50826 -312.50826 5.8168654e-09 2.4897803e-09 8.9669741e-09 5.9938417e-09 -312.50826 0 Loop time of 18.9404 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.502477335 -312.508256305 -312.508256305 Force two-norm initial, final = 1.10861 1.74157e-11 Force max component initial, final = 1.01845 1.08971e-11 Final line search alpha, max atom move = 1 1.08971e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.388 | 17.388 | 17.388 | 0.0 | 91.81 Neigh | 0.33934 | 0.33934 | 0.33934 | 0.0 | 1.79 Comm | 0.31041 | 0.31041 | 0.31041 | 0.0 | 1.64 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.022656 | 0.022656 | 0.022656 | 0.0 | 0.12 Other | | 0.8792 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 68558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68558 -312.63687 -312.63687 -203.89959 227.03575 84.435618 -923.17015 -312.63687 0 68600 -312.64279 -312.64279 -59.190775 -148.44151 -47.392245 18.26143 -312.64279 0 68700 -312.64353 -312.64353 -2.2057189 -0.84809673 24.143318 -29.912378 -312.64353 0 68800 -312.64354 -312.64354 1.97456 4.0474206 4.9942882 -3.1180287 -312.64354 0 68900 -312.64354 -312.64354 1.3885935 2.4346906 0.80038214 0.93070765 -312.64354 0 69000 -312.64354 -312.64354 -0.76644074 -0.33069707 -1.6166754 -0.3519498 -312.64354 0 69100 -312.64354 -312.64354 0.21114557 0.28779856 0.26026604 0.085372109 -312.64354 0 69200 -312.64354 -312.64354 0.010901311 0.0062382762 -0.042472311 0.068937967 -312.64354 0 69300 -312.64354 -312.64354 -0.0017684874 -0.0015861741 -0.0018611236 -0.0018581646 -312.64354 0 69400 -312.64354 -312.64354 -5.8867744e-06 -6.6275332e-06 -5.309162e-06 -5.723628e-06 -312.64354 0 69488 -312.64354 -312.64354 2.0344664e-09 -2.7664032e-09 8.5699614e-09 2.9984095e-10 -312.64354 0 Loop time of 15.8128 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.636867594 -312.643543903 -312.643543903 Force two-norm initial, final = 1.19816 2.20189e-11 Force max component initial, final = 1.12185 1.04105e-11 Final line search alpha, max atom move = 1 1.04105e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.012 | 14.012 | 14.012 | 0.0 | 88.61 Neigh | 0.67365 | 0.67365 | 0.67365 | 0.0 | 4.26 Comm | 0.28225 | 0.28225 | 0.28225 | 0.0 | 1.78 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 0.01 Other | | 0.8423 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 116 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 : 69488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69488 -312.77152 -312.77152 -187.76746 187.76411 149.15084 -900.21733 -312.77152 0 69500 -312.77589 -312.77589 -67.64962 -107.61984 -12.588064 -82.740954 -312.77589 0 69600 -312.77769 -312.77769 -9.5557651 -3.9056985 -24.615204 -0.14639269 -312.77769 0 69700 -312.77771 -312.77771 4.1829267 10.502305 6.2371233 -4.1906484 -312.77771 0 69800 -312.77773 -312.77773 -3.1396982 -3.3073112 -1.8800338 -4.2317497 -312.77773 0 69900 -312.77773 -312.77773 -0.64574671 -0.37600094 -0.5140614 -1.0471778 -312.77773 0 70000 -312.77773 -312.77773 -0.073903957 0.063986515 0.019479671 -0.30517806 -312.77773 0 70100 -312.77773 -312.77773 0.041363746 0.059066949 0.058406275 0.0066180133 -312.77773 0 70200 -312.77773 -312.77773 -0.0053760453 0.10372758 -0.085336941 -0.034518775 -312.77773 0 70300 -312.77773 -312.77773 -0.00029085116 -0.0041905531 0.004657207 -0.0013392074 -312.77773 0 70307 -312.77773 -312.77773 -0.00057156388 -0.0024818139 -0.0013523284 0.0021194507 -312.77773 0 Loop time of 14.2744 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.77151539 -312.777729275 -312.777729275 Force two-norm initial, final = 1.16973 4.30895e-06 Force max component initial, final = 1.09345 3.01273e-06 Final line search alpha, max atom move = 1 3.01273e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.552 | 12.552 | 12.552 | 0.0 | 87.94 Neigh | 0.63997 | 0.63997 | 0.63997 | 0.0 | 4.48 Comm | 0.34423 | 0.34423 | 0.34423 | 0.0 | 2.41 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0016899 | 0.0016899 | 0.0016899 | 0.0 | 0.01 Other | | 0.736 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 70307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70307 -312.89776 -312.89776 -148.7434 125.54791 196.75891 -768.53701 -312.89776 0 70400 -312.90271 -312.90271 -23.072013 -38.248177 -24.875851 -6.0920117 -312.90271 0 70500 -312.90281 -312.90281 0.99789149 0.64308939 -0.023779118 2.3743642 -312.90281 0 70600 -312.90281 -312.90281 -0.055929887 -0.029651921 -0.028088914 -0.11004883 -312.90281 0 70700 -312.90281 -312.90281 -0.18423593 -0.24820946 -0.54985336 0.24535504 -312.90281 0 70800 -312.90281 -312.90281 -0.05123181 -0.14652854 -0.056207564 0.049040676 -312.90281 0 70900 -312.90281 -312.90281 -0.031592978 -0.057093077 -0.035009286 -0.0026765704 -312.90281 0 71000 -312.90281 -312.90281 -0.033663733 -0.044548783 -0.049033158 -0.0074092571 -312.90281 0 71094 -312.90281 -312.90281 -0.00088039341 0.0006944178 -0.00061625159 -0.0027193464 -312.90281 0 Loop time of 13.5112 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.897757251 -312.902813216 -312.902813216 Force two-norm initial, final = 1.01297 1.12806e-05 Force max component initial, final = 0.933167 3.30265e-06 Final line search alpha, max atom move = 1 3.30265e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.034 | 12.034 | 12.034 | 0.0 | 89.06 Neigh | 0.54321 | 0.54321 | 0.54321 | 0.0 | 4.02 Comm | 0.30341 | 0.30341 | 0.30341 | 0.0 | 2.25 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.042354 | 0.042354 | 0.042354 | 0.0 | 0.31 Other | | 0.5883 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 110 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 : 71094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71094 -313.0082 -313.0082 -209.75529 12.255975 226.7793 -868.30114 -313.0082 0 71100 -313.01106 -313.01106 -9.8664259 -143.22008 56.71287 56.907929 -313.01106 0 71200 -313.01327 -313.01327 -33.348842 -4.4237034 -39.273175 -56.349649 -313.01327 0 71300 -313.01342 -313.01342 -6.8182971 -4.2677745 -9.3449331 -6.8421837 -313.01342 0 71400 -313.01343 -313.01343 0.31194376 -0.12228448 0.4958731 0.56224265 -313.01343 0 71500 -313.01343 -313.01343 -0.00084795376 0.0025915911 0.0036015468 -0.0087369992 -313.01343 0 71533 -313.01343 -313.01343 0.00037733757 -9.0460339e-05 -0.00042321162 0.0016456847 -313.01343 0 Loop time of 8.03603 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.008204837 -313.013427344 -313.013427344 Force two-norm initial, final = 1.11746 4.39072e-06 Force max component initial, final = 1.05402 1.99811e-06 Final line search alpha, max atom move = 1 1.99811e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6793 | 6.6793 | 6.6793 | 0.0 | 83.12 Neigh | 0.73216 | 0.73216 | 0.73216 | 0.0 | 9.11 Comm | 0.21079 | 0.21079 | 0.21079 | 0.0 | 2.62 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.01 Other | | 0.4127 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 71533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71533 -313.10028 -313.10028 -186.84342 -117.10069 231.86207 -675.29163 -313.10028 0 71600 -313.10361 -313.10361 -46.015158 -60.370425 -26.362814 -51.312234 -313.10361 0 71700 -313.10397 -313.10397 -6.1783228 -9.6057556 8.5343345 -17.463547 -313.10397 0 71800 -313.10402 -313.10402 -4.4705786 -1.161446 -6.9429173 -5.3073726 -313.10402 0 71900 -313.10403 -313.10403 -0.60209264 -0.85407468 -0.66944059 -0.28276266 -313.10403 0 72000 -313.10403 -313.10403 2.4555422 3.4903862 0.10761401 3.7686264 -313.10403 0 72100 -313.10403 -313.10403 -0.16724739 -0.38997444 0.13830251 -0.25007025 -313.10403 0 72200 -313.10403 -313.10403 0.042452797 0.22970182 0.49956291 -0.60190634 -313.10403 0 72300 -313.10403 -313.10403 0.009375344 -0.0084209135 0.0015465667 0.035000379 -313.10403 0 72400 -313.10403 -313.10403 6.3006187e-05 0.003832193 -0.011025075 0.0073819003 -313.10403 0 72500 -313.10403 -313.10403 -0.00016066803 8.0046796e-05 -0.00021516864 -0.00034688224 -313.10403 0 72600 -313.10403 -313.10403 3.3248008e-05 1.3496279e-05 5.1512738e-05 3.4735008e-05 -313.10403 0 72642 -313.10403 -313.10403 1.1770772e-07 -2.0999371e-06 -3.2765557e-06 5.729616e-06 -313.10403 0 Loop time of 19.3923 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.100276092 -313.10403191 -313.10403191 Force two-norm initial, final = 0.901307 8.74263e-09 Force max component initial, final = 0.819416 6.95362e-09 Final line search alpha, max atom move = 1 6.95362e-09 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.027 | 17.027 | 17.027 | 0.0 | 87.80 Neigh | 0.98881 | 0.98881 | 0.98881 | 0.0 | 5.10 Comm | 0.31412 | 0.31412 | 0.31412 | 0.0 | 1.62 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0022268 | 0.0022268 | 0.0022268 | 0.0 | 0.01 Other | | 1.06 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 72642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72642 -313.16883 -313.16883 -134.49878 -227.1936 254.97829 -431.28104 -313.16883 0 72700 -313.17037 -313.17037 -1.3615823 3.2208555 -2.5681245 -4.7374778 -313.17037 0 72800 -313.17042 -313.17042 0.49172224 0.68071914 0.29258678 0.50186082 -313.17042 0 72900 -313.17042 -313.17042 0.39230702 0.092552769 0.33541175 0.74895654 -313.17042 0 73000 -313.17042 -313.17042 -0.096220995 -0.071045853 -0.097312614 -0.12030452 -313.17042 0 73100 -313.17042 -313.17042 -0.0025915527 0.010680127 0.0090208378 -0.027475623 -313.17042 0 73200 -313.17042 -313.17042 2.8907705e-05 -0.00064707757 0.0010488771 -0.00031507642 -313.17042 0 73300 -313.17042 -313.17042 4.151106e-06 7.6933437e-06 7.9767496e-07 3.9622994e-06 -313.17042 0 73391 -313.17042 -313.17042 -4.437252e-07 -4.1088026e-06 3.1291139e-06 -3.5148688e-07 -313.17042 0 Loop time of 12.6548 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.168832855 -313.170420497 -313.170420497 Force two-norm initial, final = 0.683418 6.29863e-09 Force max component initial, final = 0.523143 4.9839e-09 Final line search alpha, max atom move = 1 4.9839e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.4 | 11.4 | 11.4 | 0.0 | 90.08 Neigh | 0.36895 | 0.36895 | 0.36895 | 0.0 | 2.92 Comm | 0.25386 | 0.25386 | 0.25386 | 0.0 | 2.01 Output | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.16 Modify | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.01 Other | | 0.6101 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 73391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73391 -313.20836 -313.20836 -61.404199 -271.35841 315.56674 -228.42092 -313.20836 0 73400 -313.20877 -313.20877 81.448934 38.007362 172.02814 34.311299 -313.20877 0 73500 -313.20892 -313.20892 -11.238022 -8.3787293 -5.7166854 -19.618652 -313.20892 0 73600 -313.20893 -313.20893 0.93739936 0.20229724 -1.5521191 4.1620199 -313.20893 0 73700 -313.20893 -313.20893 0.36610267 1.5746243 0.45075577 -0.92707209 -313.20893 0 73800 -313.20893 -313.20893 0.048837988 0.11550065 0.067385805 -0.036372492 -313.20893 0 73856 -313.20893 -313.20893 0.0048639641 0.0010852972 0.010468397 0.0030381981 -313.20893 0 Loop time of 8.14019 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.208356344 -313.208927734 -313.208927734 Force two-norm initial, final = 0.581837 2.74011e-05 Force max component initial, final = 0.382711 1.26906e-05 Final line search alpha, max atom move = 1 1.26906e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0078 | 7.0078 | 7.0078 | 0.0 | 86.09 Neigh | 0.49445 | 0.49445 | 0.49445 | 0.0 | 6.07 Comm | 0.16782 | 0.16782 | 0.16782 | 0.0 | 2.06 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.01 Other | | 0.469 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 73856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73856 -313.2195 -313.2195 -13.398648 -320.46341 342.2796 -62.012142 -313.2195 0 73900 -313.21968 -313.21968 -3.8481274 -2.2193677 -2.5794649 -6.7455494 -313.21968 0 74000 -313.21968 -313.21968 0.69079218 -0.83224283 1.5607975 1.3438219 -313.21968 0 74100 -313.21968 -313.21968 0.091969471 -0.15311618 0.35720505 0.071819541 -313.21968 0 74200 -313.21968 -313.21968 -0.11232297 0.068648505 -0.17374525 -0.23187215 -313.21968 0 74300 -313.21968 -313.21968 0.00051176337 0.00095170774 5.4555783e-05 0.0005290266 -313.21968 0 74303 -313.21968 -313.21968 6.7948405e-05 -0.00039863274 -0.00030841196 0.00091088992 -313.21968 0 Loop time of 7.49569 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.219499553 -313.219684044 -313.219684044 Force two-norm initial, final = 0.57419 1.30742e-06 Force max component initial, final = 0.415074 1.10464e-06 Final line search alpha, max atom move = 1 1.10464e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8376 | 6.8376 | 6.8376 | 0.0 | 91.22 Neigh | 0.13104 | 0.13104 | 0.13104 | 0.0 | 1.75 Comm | 0.15842 | 0.15842 | 0.15842 | 0.0 | 2.11 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.021328 | 0.021328 | 0.021328 | 0.0 | 0.28 Other | | 0.3472 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74303 -313.20751 -313.20751 15.477264 -1.1512985 -23.654324 71.237413 -313.20751 0 74400 -313.20755 -313.20755 0.86099402 3.8754832 -1.0675109 -0.22499021 -313.20755 0 74500 -313.20755 -313.20755 -0.0094085875 -0.63584574 0.84168856 -0.23406859 -313.20755 0 74600 -313.20755 -313.20755 -0.040376504 -0.23288091 -0.18584213 0.29759353 -313.20755 0 74700 -313.20755 -313.20755 8.8796469e-05 0.0022714992 0.0013699217 -0.0033750315 -313.20755 0 74800 -313.20755 -313.20755 7.3178608e-07 1.0156561e-05 -1.1809311e-05 3.8481086e-06 -313.20755 0 74847 -313.20755 -313.20755 -5.3424684e-07 -6.0434761e-07 4.5413914e-08 -1.0438068e-06 -313.20755 0 Loop time of 8.97559 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.207507601 -313.207551203 -313.207551203 Force two-norm initial, final = 0.0945658 4.85413e-09 Force max component initial, final = 0.0863862 1.26574e-09 Final line search alpha, max atom move = 1 1.26574e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3726 | 8.3726 | 8.3726 | 0.0 | 93.28 Neigh | 0.045316 | 0.045316 | 0.045316 | 0.0 | 0.50 Comm | 0.13752 | 0.13752 | 0.13752 | 0.0 | 1.53 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.01 Other | | 0.4188 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74847 -313.19216 -313.19216 19.427669 -365.78391 333.37179 90.695129 -313.19216 0 74900 -313.19238 -313.19238 1.4913438 2.5590858 4.4868027 -2.5718572 -313.19238 0 75000 -313.19239 -313.19239 0.073217868 0.40959154 0.10336765 -0.29330558 -313.19239 0 75100 -313.19239 -313.19239 0.55486192 0.41206433 0.61413997 0.63838147 -313.19239 0 75200 -313.19239 -313.19239 0.029320895 -0.57752108 0.3610433 0.30444047 -313.19239 0 75300 -313.19239 -313.19239 0.0083878306 0.020360981 0.0069504065 -0.0021478957 -313.19239 0 75400 -313.19239 -313.19239 0.0014468336 -0.0037494208 0.00085994693 0.0072299747 -313.19239 0 75500 -313.19239 -313.19239 -4.4557139e-06 -7.5021899e-05 -1.9208028e-05 8.0862785e-05 -313.19239 0 75600 -313.19239 -313.19239 -1.1105227e-06 -8.396923e-07 -1.5566181e-06 -9.3525767e-07 -313.19239 0 75682 -313.19239 -313.19239 2.318553e-08 -1.4473239e-08 6.1364884e-08 2.2664945e-08 -313.19239 0 Loop time of 13.9482 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.19215806 -313.192386166 -313.192386166 Force two-norm initial, final = 0.611146 8.45026e-11 Force max component initial, final = 0.443578 7.43927e-11 Final line search alpha, max atom move = 1 7.43927e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.901 | 12.901 | 12.901 | 0.0 | 92.49 Neigh | 0.085527 | 0.085527 | 0.085527 | 0.0 | 0.61 Comm | 0.31199 | 0.31199 | 0.31199 | 0.0 | 2.24 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.01 Other | | 0.6475 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75682 -313.16056 -313.16056 80.596818 -306.413 326.59611 221.60734 -313.16056 0 75700 -313.16097 -313.16097 -3.6767707 32.214554 -19.82618 -23.418686 -313.16097 0 75800 -313.16104 -313.16104 2.116903 4.5194393 -2.4200515 4.2513213 -313.16104 0 75900 -313.16105 -313.16105 -0.34542522 -1.6018531 -0.41952905 0.98510649 -313.16105 0 76000 -313.16105 -313.16105 0.08774696 0.093450219 -0.03429848 0.20408914 -313.16105 0 76100 -313.16105 -313.16105 -0.33489449 -0.28046796 -0.27598816 -0.44822737 -313.16105 0 76200 -313.16105 -313.16105 0.027190972 0.04080254 0.068066667 -0.027296291 -313.16105 0 76300 -313.16105 -313.16105 0.0076019893 -0.0084810071 0.010347731 0.020939244 -313.16105 0 76400 -313.16105 -313.16105 0.00059031367 0.0012058806 0.00083626794 -0.00027120756 -313.16105 0 76465 -313.16105 -313.16105 -0.0054198522 -0.0057142201 -0.0055665349 -0.0049788017 -313.16105 0 Loop time of 13.0438 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.160555446 -313.16104747 -313.16104747 Force two-norm initial, final = 0.610281 1.14269e-05 Force max component initial, final = 0.396066 6.93267e-06 Final line search alpha, max atom move = 1 6.93267e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.211 | 12.211 | 12.211 | 0.0 | 93.61 Neigh | 0.024178 | 0.024178 | 0.024178 | 0.0 | 0.19 Comm | 0.29737 | 0.29737 | 0.29737 | 0.0 | 2.28 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.01 Other | | 0.5096 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76465 -313.12178 -313.12178 142.27028 -192.31352 308.13246 310.99191 -313.12178 0 76500 -313.12245 -313.12245 21.360609 22.464515 16.145787 25.471525 -313.12245 0 76600 -313.12251 -313.12251 0.39815402 2.431366 -8.2718419 7.034938 -313.12251 0 76700 -313.12252 -313.12252 -0.49263823 -0.32192847 -0.4356459 -0.72034032 -313.12252 0 76800 -313.12252 -313.12252 0.28969521 0.08755744 0.1708676 0.61066058 -313.12252 0 76900 -313.12252 -313.12252 -0.075774291 -0.029089326 -0.10354778 -0.094685765 -313.12252 0 77000 -313.12252 -313.12252 0.0035418642 0.00022079276 -0.0012977734 0.011702573 -313.12252 0 77100 -313.12252 -313.12252 0.00090250571 0.0021522103 0.0015762347 -0.0010209279 -313.12252 0 77105 -313.12252 -313.12252 0.00014438777 0.0005617715 -0.00011177146 -1.6836744e-05 -313.12252 0 Loop time of 10.9483 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.121778329 -313.122516901 -313.122516901 Force two-norm initial, final = 0.587886 1.21979e-06 Force max component initial, final = 0.377182 6.8162e-07 Final line search alpha, max atom move = 1 6.8162e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6258 | 9.6258 | 9.6258 | 0.0 | 87.92 Neigh | 0.4344 | 0.4344 | 0.4344 | 0.0 | 3.97 Comm | 0.33436 | 0.33436 | 0.33436 | 0.0 | 3.05 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.01 Other | | 0.5522 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77105 -313.08279 -313.08279 87.402311 -340.02784 252.31064 349.92413 -313.08279 0 77200 -313.08359 -313.08359 0.61334411 -3.2868642 1.9139331 3.2129634 -313.08359 0 77300 -313.08359 -313.08359 -0.94592318 -0.51709356 -0.68855776 -1.6321182 -313.08359 0 77400 -313.08359 -313.08359 0.074691063 -0.49573249 -0.030067808 0.74987348 -313.08359 0 77500 -313.08359 -313.08359 0.0053871364 0.0018100376 -0.016767212 0.031118583 -313.08359 0 77557 -313.08359 -313.08359 -1.5884533e-05 -0.00024983488 0.00021516261 -1.2981327e-05 -313.08359 0 Loop time of 7.64982 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.082792184 -313.083594029 -313.083594029 Force two-norm initial, final = 0.673167 7.89205e-07 Force max component initial, final = 0.424481 3.032e-07 Final line search alpha, max atom move = 1 3.032e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8515 | 6.8515 | 6.8515 | 0.0 | 89.56 Neigh | 0.24434 | 0.24434 | 0.24434 | 0.0 | 3.19 Comm | 0.13891 | 0.13891 | 0.13891 | 0.0 | 1.82 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.01 Other | | 0.414 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 77557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77557 -313.0477 -313.0477 95.860962 -314.59874 205.88223 396.29939 -313.0477 0 77600 -313.04841 -313.04841 -26.429339 -24.79948 -20.936881 -33.551655 -313.04841 0 77700 -313.04849 -313.04849 1.3912998 13.786883 -2.1640366 -7.4489472 -313.04849 0 77800 -313.0485 -313.0485 -1.0102136 -0.45560824 -0.75479123 -1.8202413 -313.0485 0 77900 -313.0485 -313.0485 0.17976349 -0.53762397 0.36746824 0.70944619 -313.0485 0 78000 -313.0485 -313.0485 0.0077581481 0.013038692 0.0033338735 0.0069018784 -313.0485 0 78100 -313.0485 -313.0485 -7.9906895e-06 -1.9053572e-05 4.0952993e-05 -4.587149e-05 -313.0485 0 78200 -313.0485 -313.0485 -3.5807701e-06 -4.0098228e-06 -2.998122e-06 -3.7343654e-06 -313.0485 0 78300 -313.0485 -313.0485 -2.711113e-07 -1.6604847e-07 -3.8375094e-07 -2.6353449e-07 -313.0485 0 78370 -313.0485 -313.0485 -1.0002575e-08 -9.97918e-09 -1.3718782e-08 -6.3097641e-09 -313.0485 0 Loop time of 13.8774 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.047700628 -313.048495954 -313.048495954 Force two-norm initial, final = 0.66881 5.19901e-11 Force max component initial, final = 0.480794 1.66432e-11 Final line search alpha, max atom move = 1 1.66432e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.472 | 12.472 | 12.472 | 0.0 | 89.87 Neigh | 0.31509 | 0.31509 | 0.31509 | 0.0 | 2.27 Comm | 0.23056 | 0.23056 | 0.23056 | 0.0 | 1.66 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.16 Other | | 0.8381 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 92 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 : 78370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78370 -313.02053 -313.02053 72.553326 -206.8093 148.21551 276.25377 -313.02053 0 78400 -313.02094 -313.02094 5.135817 -0.2259994 -2.733326 18.366776 -313.02094 0 78500 -313.021 -313.021 6.6008389 8.106557 7.1285157 4.5674441 -313.021 0 78600 -313.02101 -313.02101 2.2447292 -0.84384064 3.0717344 4.506294 -313.02101 0 78700 -313.02101 -313.02101 -0.66606774 -0.35031865 -0.31724269 -1.3306419 -313.02101 0 78800 -313.02101 -313.02101 -0.073840496 -0.12633697 -0.04668492 -0.048499601 -313.02101 0 78900 -313.02101 -313.02101 -0.00028885782 -0.00046758113 -0.00020225729 -0.00019673506 -313.02101 0 78954 -313.02101 -313.02101 -0.0005765363 -0.0008393379 -0.00036122807 -0.00052904292 -313.02101 0 Loop time of 9.76746 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.020532318 -313.02100649 -313.02100649 Force two-norm initial, final = 0.461382 1.29348e-06 Force max component initial, final = 0.335197 1.01872e-06 Final line search alpha, max atom move = 1 1.01872e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9574 | 8.9574 | 8.9574 | 0.0 | 91.71 Neigh | 0.16385 | 0.16385 | 0.16385 | 0.0 | 1.68 Comm | 0.17407 | 0.17407 | 0.17407 | 0.0 | 1.78 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.01 Other | | 0.4708 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78954 -313.00289 -313.00289 20.777303 -139.69927 89.522175 112.509 -313.00289 0 79000 -313.00301 -313.00301 -0.6921161 -2.4587285 0.57062596 -0.18824579 -313.00301 0 79100 -313.00302 -313.00302 0.20196758 0.84653553 1.554569 -1.7952018 -313.00302 0 79200 -313.00302 -313.00302 -0.70783492 -0.80504238 -0.57205058 -0.74641178 -313.00302 0 79300 -313.00302 -313.00302 0.0018918116 0.0050251297 -0.019567792 0.020218097 -313.00302 0 79400 -313.00302 -313.00302 -5.9741408e-06 -9.275526e-06 -7.1343132e-06 -1.5125833e-06 -313.00302 0 79475 -313.00302 -313.00302 -1.3699216e-06 -1.1385262e-06 -2.9904277e-06 1.9189086e-08 -313.00302 0 Loop time of 8.66528 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.002886982 -313.003018402 -313.003018402 Force two-norm initial, final = 0.2473 4.1703e-09 Force max component initial, final = 0.169523 3.62867e-09 Final line search alpha, max atom move = 1 3.62867e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9282 | 7.9282 | 7.9282 | 0.0 | 91.49 Neigh | 0.092303 | 0.092303 | 0.092303 | 0.0 | 1.07 Comm | 0.068646 | 0.068646 | 0.068646 | 0.0 | 0.79 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.01 Other | | 0.575 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 79475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79475 -312.99611 -312.99611 21.292608 -14.834646 33.406614 45.305855 -312.99611 0 79500 -312.99613 -312.99613 -0.05217367 -0.89719036 1.3426645 -0.60199516 -312.99613 0 79600 -312.99613 -312.99613 -0.035178566 0.050417533 0.01770734 -0.17366057 -312.99613 0 79700 -312.99613 -312.99613 -0.11832171 -0.11718924 -0.03102844 -0.20674744 -312.99613 0 79800 -312.99613 -312.99613 0.0028143068 -0.0046275656 0.0017797595 0.011290727 -312.99613 0 79900 -312.99613 -312.99613 -2.0175983e-06 -1.2985156e-05 -5.9489772e-06 1.2881338e-05 -312.99613 0 80000 -312.99613 -312.99613 -1.4862122e-08 -4.1894504e-07 2.9979783e-07 7.4560852e-08 -312.99613 0 80100 -312.99613 -312.99613 -4.0205336e-09 -3.2663742e-09 -5.8200487e-09 -2.9751778e-09 -312.99613 0 80183 -312.99613 -312.99613 1.3502567e-08 7.6933086e-09 8.3796596e-09 2.4434733e-08 -312.99613 0 Loop time of 11.7454 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.996106677 -312.996129648 -312.996129648 Force two-norm initial, final = 0.0733213 3.30025e-11 Force max component initial, final = 0.0549796 2.96522e-11 Final line search alpha, max atom move = 1 2.96522e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 93.02 Neigh | 0.049649 | 0.049649 | 0.049649 | 0.0 | 0.42 Comm | 0.24878 | 0.24878 | 0.24878 | 0.0 | 2.12 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.01 Other | | 0.5198 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25262 ave 25262 max 25262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25262 Ave neighs/atom = 217.776 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 : 80183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80183 -313.00239 -313.00239 -22.387245 -5.7315742 -23.039178 -38.390982 -313.00239 0 80200 -313.0024 -313.0024 -0.89386457 0.47837104 0.45256281 -3.6125276 -313.0024 0 80300 -313.0024 -313.0024 0.034557868 -0.2043017 0.20395951 0.1040158 -313.0024 0 80400 -313.0024 -313.0024 0.030731246 0.14204744 -0.13856665 0.088712949 -313.0024 0 80500 -313.0024 -313.0024 0.059500417 0.13882122 0.11244376 -0.072763735 -313.0024 0 80600 -313.0024 -313.0024 -0.0023169347 -0.017661375 0.0050115766 0.0056989943 -313.0024 0 80700 -313.0024 -313.0024 -6.8771545e-05 -4.3836764e-05 -7.3231277e-05 -8.9246595e-05 -313.0024 0 80750 -313.0024 -313.0024 -1.3133133e-06 8.7838964e-06 -1.3469849e-05 7.4601305e-07 -313.0024 0 Loop time of 9.37695 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.002385742 -313.002401424 -313.002401424 Force two-norm initial, final = 0.0569276 1.99808e-08 Force max component initial, final = 0.0465896 1.63461e-08 Final line search alpha, max atom move = 1 1.63461e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6518 | 8.6518 | 8.6518 | 0.0 | 92.27 Neigh | 0.047681 | 0.047681 | 0.047681 | 0.0 | 0.51 Comm | 0.24486 | 0.24486 | 0.24486 | 0.0 | 2.61 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.4312 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80750 -313.02021 -313.02021 -22.640913 117.29038 -78.639454 -106.57366 -313.02021 0 80800 -313.02032 -313.02032 2.1816791 5.3511048 0.57985988 0.61407262 -313.02032 0 80900 -313.02032 -313.02032 0.13125953 0.033816111 -0.12333353 0.483296 -313.02032 0 81000 -313.02032 -313.02032 -0.11510998 0.078769104 -0.11357304 -0.310526 -313.02032 0 81071 -313.02032 -313.02032 0.013268649 0.027702509 0.0034996154 0.0086038224 -313.02032 0 Loop time of 5.43584 on 1 procs for 321 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.020214478 -313.020319686 -313.020319686 Force two-norm initial, final = 0.218164 3.64767e-05 Force max component initial, final = 0.142334 3.3613e-05 Final line search alpha, max atom move = 1 3.3613e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.998 | 4.998 | 4.998 | 0.0 | 91.94 Neigh | 0.058311 | 0.058311 | 0.058311 | 0.0 | 1.07 Comm | 0.095177 | 0.095177 | 0.095177 | 0.0 | 1.75 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.01 Other | | 0.2836 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 81071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81071 -313.04843 -313.04843 -61.981177 157.83157 -143.30327 -200.47183 -313.04843 0 81100 -313.04872 -313.04872 -40.628511 -23.08639 -68.620392 -30.17875 -313.04872 0 81200 -313.04875 -313.04875 1.4188557 2.0394919 -0.036447695 2.2535229 -313.04875 0 81300 -313.04875 -313.04875 -3.5710599 -4.4262879 -2.0640684 -4.2228233 -313.04875 0 81400 -313.04875 -313.04875 -0.031708848 0.085327588 0.033027783 -0.21348191 -313.04875 0 81500 -313.04875 -313.04875 0.028251761 0.013931016 0.018041395 0.052782871 -313.04875 0 81584 -313.04875 -313.04875 6.9604922e-06 -1.0609957e-05 4.8780998e-06 2.6613334e-05 -313.04875 0 Loop time of 8.73018 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.048426662 -313.048750669 -313.048750669 Force two-norm initial, final = 0.360998 9.06298e-08 Force max component initial, final = 0.243269 3.2296e-08 Final line search alpha, max atom move = 1 3.2296e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9332 | 7.9332 | 7.9332 | 0.0 | 90.87 Neigh | 0.20423 | 0.20423 | 0.20423 | 0.0 | 2.34 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 1.40 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.01 Other | | 0.4691 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 81584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81584 -313.08519 -313.08519 -59.141822 192.31076 -190.04404 -179.69218 -313.08519 0 81600 -313.08562 -313.08562 -17.30792 -13.048735 -9.7752844 -29.099741 -313.08562 0 81700 -313.08572 -313.08572 14.199723 31.191675 18.21514 -6.8076447 -313.08572 0 81800 -313.08573 -313.08573 -0.90589258 -2.1778862 -1.197181 0.65738944 -313.08573 0 81900 -313.08573 -313.08573 0.40334168 0.84341801 -0.18422855 0.5508356 -313.08573 0 82000 -313.08573 -313.08573 -0.13841524 -0.3379298 -0.12181203 0.044496101 -313.08573 0 82100 -313.08573 -313.08573 -0.0099634837 -0.014759842 -0.0057592964 -0.009371313 -313.08573 0 82200 -313.08573 -313.08573 -0.0016391709 0.0057694955 -0.0039501085 -0.0067368998 -313.08573 0 82300 -313.08573 -313.08573 3.1494371e-06 -9.4935583e-06 3.5137693e-06 1.54281e-05 -313.08573 0 82367 -313.08573 -313.08573 -6.3178751e-08 -1.4620704e-08 -1.3125013e-07 -4.3665416e-08 -313.08573 0 Loop time of 13.3183 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.085186015 -313.085732735 -313.085732735 Force two-norm initial, final = 0.402123 1.71641e-10 Force max component initial, final = 0.233345 1.59259e-10 Final line search alpha, max atom move = 1 1.59259e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.903 | 11.903 | 11.903 | 0.0 | 89.37 Neigh | 0.49208 | 0.49208 | 0.49208 | 0.0 | 3.69 Comm | 0.22009 | 0.22009 | 0.22009 | 0.0 | 1.65 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.01 Other | | 0.7013 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 84 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 : 82367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82367 -313.12616 -313.12616 -36.862169 292.10943 -228.12027 -174.57567 -313.12616 0 82400 -313.12667 -313.12667 -14.436779 -50.660991 -15.41185 22.762503 -313.12667 0 82500 -313.1267 -313.1267 -3.2524537 -2.4837194 -4.7195212 -2.5541206 -313.1267 0 82600 -313.1267 -313.1267 -2.5301669 -1.4667995 -3.1932262 -2.9304749 -313.1267 0 82700 -313.1267 -313.1267 -0.41718466 -0.79185037 -0.56617235 0.10646875 -313.1267 0 82800 -313.1267 -313.1267 -0.0098945688 -0.0025013144 -0.015625354 -0.011557038 -313.1267 0 82804 -313.1267 -313.1267 -0.0069775329 -0.012875016 -0.0030479022 -0.0050096803 -313.1267 0 Loop time of 7.48894 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.12616102 -313.126703933 -313.126703933 Force two-norm initial, final = 0.504677 1.72386e-05 Force max component initial, final = 0.35439 1.5615e-05 Final line search alpha, max atom move = 1 1.5615e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7677 | 6.7677 | 6.7677 | 0.0 | 90.37 Neigh | 0.2636 | 0.2636 | 0.2636 | 0.0 | 3.52 Comm | 0.12772 | 0.12772 | 0.12772 | 0.0 | 1.71 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.01 Other | | 0.3289 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 82804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82804 -313.1657 -313.1657 -75.01741 302.35078 -284.40048 -243.00253 -313.1657 0 82900 -313.16629 -313.16629 3.0144078 -1.9930593 6.6085204 4.4277624 -313.16629 0 83000 -313.1663 -313.1663 1.0163066 0.72992648 1.8744756 0.44451767 -313.1663 0 83100 -313.16631 -313.16631 0.69339037 0.23297109 2.3011458 -0.45394575 -313.16631 0 83200 -313.16631 -313.16631 -0.010016908 -0.075264424 -0.13120926 0.17642296 -313.16631 0 83300 -313.16631 -313.16631 -0.082778172 -0.15452373 -0.066069108 -0.027741675 -313.16631 0 83400 -313.16631 -313.16631 -0.066538391 -0.071458865 -0.06643292 -0.061723386 -313.16631 0 83500 -313.16631 -313.16631 -0.0015958022 0.00023303299 0.014754508 -0.019774948 -313.16631 0 83600 -313.16631 -313.16631 -2.0731493e-06 -1.5013424e-06 -7.7358641e-06 3.0177586e-06 -313.16631 0 83700 -313.16631 -313.16631 2.9730898e-07 -1.7469898e-07 1.1508779e-07 9.5153813e-07 -313.16631 0 83768 -313.16631 -313.16631 -6.3855115e-09 -2.3302418e-08 -6.8126278e-09 1.0958511e-08 -313.16631 0 Loop time of 16.1447 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.165699305 -313.166306584 -313.166306584 Force two-norm initial, final = 0.590153 3.5583e-11 Force max component initial, final = 0.366796 2.82576e-11 Final line search alpha, max atom move = 1 2.82576e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.562 | 14.562 | 14.562 | 0.0 | 90.20 Neigh | 0.24515 | 0.24515 | 0.24515 | 0.0 | 1.52 Comm | 0.30844 | 0.30844 | 0.30844 | 0.0 | 1.91 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 0.01 Other | | 1.027 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 52 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 : 83768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83768 -313.19831 -313.19831 -25.933527 321.61146 -301.36253 -98.049512 -313.19831 0 83800 -313.19867 -313.19867 13.455541 12.392674 9.7468542 18.227094 -313.19867 0 83900 -313.19871 -313.19871 -3.3906037 -5.808834 -2.7308766 -1.6321005 -313.19871 0 84000 -313.19871 -313.19871 -1.3810169 -3.9554302 -0.24127944 0.053659016 -313.19871 0 84100 -313.19871 -313.19871 -1.3534127 -0.62463906 -1.6486704 -1.7869286 -313.19871 0 84200 -313.19871 -313.19871 0.38726216 0.31248456 0.36084634 0.48845557 -313.19871 0 84300 -313.19871 -313.19871 -0.13121917 -0.10343227 -0.12087643 -0.16934881 -313.19871 0 84400 -313.19871 -313.19871 0.014759269 0.016813825 0.011920513 0.01554347 -313.19871 0 84500 -313.19871 -313.19871 3.6767902e-06 -0.0001687097 -0.00032716098 0.00050690105 -313.19871 0 84600 -313.19871 -313.19871 -4.2332044e-09 -4.3983074e-09 -7.1091228e-09 -1.1921829e-09 -313.19871 0 84665 -313.19871 -313.19871 1.6885963e-08 3.2642756e-08 2.5914977e-08 -7.8998452e-09 -313.19871 0 Loop time of 15.1621 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.19831239 -313.198713454 -313.198713454 Force two-norm initial, final = 0.552056 5.22136e-11 Force max component initial, final = 0.390123 3.95796e-11 Final line search alpha, max atom move = 1 3.95796e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.684 | 13.684 | 13.684 | 0.0 | 90.25 Neigh | 0.30316 | 0.30316 | 0.30316 | 0.0 | 2.00 Comm | 0.25365 | 0.25365 | 0.25365 | 0.0 | 1.67 Output | 0.020713 | 0.020713 | 0.020713 | 0.0 | 0.14 Modify | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.15 Other | | 0.8781 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 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 : 84665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84665 -313.21723 -313.21723 -22.973911 351.64873 -311.47237 -109.09809 -313.21723 0 84700 -313.2175 -313.2175 0.40236062 -6.1484886 7.0840463 0.27152411 -313.2175 0 84800 -313.21753 -313.21753 -0.31825968 -1.0023616 -0.10286488 0.15044743 -313.21753 0 84900 -313.21754 -313.21754 -0.3099206 -0.97061597 0.57454193 -0.53368777 -313.21754 0 85000 -313.21754 -313.21754 -1.079626 -0.70529917 -2.6617126 0.12813395 -313.21754 0 85100 -313.21754 -313.21754 0.033470666 -0.019319756 0.069417381 0.050314375 -313.21754 0 85200 -313.21754 -313.21754 -0.0001055989 -3.2116219e-06 6.6244715e-05 -0.00037982979 -313.21754 0 85294 -313.21754 -313.21754 -1.0504571e-05 -3.0750654e-06 -5.4225324e-05 2.5786675e-05 -313.21754 0 Loop time of 10.5602 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.217231223 -313.217536903 -313.217536903 Force two-norm initial, final = 0.586422 7.41033e-08 Force max component initial, final = 0.426521 6.57895e-08 Final line search alpha, max atom move = 1 6.57895e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5525 | 9.5525 | 9.5525 | 0.0 | 90.46 Neigh | 0.35546 | 0.35546 | 0.35546 | 0.0 | 3.37 Comm | 0.19344 | 0.19344 | 0.19344 | 0.0 | 1.83 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.01 Other | | 0.4574 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 85294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85294 -313.21513 -313.21513 -23.689739 319.19807 -337.61285 -52.654436 -313.21513 0 85300 -313.21528 -313.21528 -19.308434 5.4636292 -23.388066 -40.000865 -313.21528 0 85400 -313.21533 -313.21533 1.9916371 -0.18933464 2.750701 3.4135451 -313.21533 0 85500 -313.21534 -313.21534 -1.2477703 -1.7589003 -3.6690667 1.6846562 -313.21534 0 85600 -313.21534 -313.21534 0.56104478 1.0562778 0.056487373 0.57036918 -313.21534 0 85700 -313.21534 -313.21534 0.016663039 0.10494895 -0.054464105 -0.00049572605 -313.21534 0 85800 -313.21534 -313.21534 7.3028575e-05 0.00012451505 3.738284e-05 5.7187838e-05 -313.21534 0 85802 -313.21534 -313.21534 6.9375472e-05 -0.00013762417 0.00096637117 -0.00062062058 -313.21534 0 Loop time of 8.73417 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.21513294 -313.215339261 -313.215339261 Force two-norm initial, final = 0.567453 1.41203e-06 Force max component initial, final = 0.409484 1.17242e-06 Final line search alpha, max atom move = 1 1.17242e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8688 | 7.8688 | 7.8688 | 0.0 | 90.09 Neigh | 0.23212 | 0.23212 | 0.23212 | 0.0 | 2.66 Comm | 0.20068 | 0.20068 | 0.20068 | 0.0 | 2.30 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.01 Other | | 0.4314 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 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 : 85802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85802 -313.1874 -313.1874 88.096168 303.37146 -305.95313 266.87017 -313.1874 0 85900 -313.18795 -313.18795 0.68448443 2.6637141 6.8204868 -7.4307476 -313.18795 0 86000 -313.18795 -313.18795 -1.4508036 -3.491284 -0.41684035 -0.44428638 -313.18795 0 86100 -313.18796 -313.18796 -1.2754326 -1.4175484 -0.64259009 -1.7661594 -313.18796 0 86200 -313.18796 -313.18796 0.10203332 0.1735673 -0.13252447 0.26505712 -313.18796 0 86300 -313.18796 -313.18796 0.022265618 -0.002489123 0.068737115 0.00054886284 -313.18796 0 86400 -313.18796 -313.18796 0.0044414999 -0.0017495875 -0.0011423194 0.016216407 -313.18796 0 86500 -313.18796 -313.18796 0.002466743 0.000749165 -0.004161644 0.010812708 -313.18796 0 86600 -313.18796 -313.18796 1.3722029e-06 0.00021700649 -0.00020347963 -9.410259e-06 -313.18796 0 86668 -313.18796 -313.18796 1.5982536e-07 1.4307394e-07 1.7651123e-07 1.5989091e-07 -313.18796 0 Loop time of 14.553 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 = -313.187397306 -313.187960654 -313.187960654 Force two-norm initial, final = 0.618703 5.93954e-10 Force max component initial, final = 0.371066 2.14171e-10 Final line search alpha, max atom move = 1 2.14171e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.372 | 13.372 | 13.372 | 0.0 | 91.89 Neigh | 0.14371 | 0.14371 | 0.14371 | 0.0 | 0.99 Comm | 0.18856 | 0.18856 | 0.18856 | 0.0 | 1.30 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.15 Other | | 0.826 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 86668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86668 -313.13174 -313.13174 82.107802 209.23273 -303.66266 340.75333 -313.13174 0 86700 -313.13278 -313.13278 4.6461594 8.2783649 7.8460171 -2.1859036 -313.13278 0 86800 -313.13291 -313.13291 -3.2020669 -2.0256993 -3.7530022 -3.8274992 -313.13291 0 86900 -313.13291 -313.13291 0.65692932 1.0648816 0.093370457 0.81253588 -313.13291 0 87000 -313.13291 -313.13291 -0.24405413 0.040354908 -0.68087398 -0.091643301 -313.13291 0 87100 -313.13291 -313.13291 -0.069380113 0.00030068007 -0.13752899 -0.070912032 -313.13291 0 87180 -313.13291 -313.13291 5.9124335e-05 0.0025545001 -0.0028814274 0.00050430027 -313.13291 0 Loop time of 8.73592 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.131740272 -313.13291412 -313.13291412 Force two-norm initial, final = 0.621928 4.87661e-06 Force max component initial, final = 0.41332 3.49662e-06 Final line search alpha, max atom move = 1 3.49662e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6646 | 7.6646 | 7.6646 | 0.0 | 87.74 Neigh | 0.32827 | 0.32827 | 0.32827 | 0.0 | 3.76 Comm | 0.18476 | 0.18476 | 0.18476 | 0.0 | 2.11 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.01 Other | | 0.557 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87180 -313.04872 -313.04872 129.87096 136.08055 -264.93966 518.47199 -313.04872 0 87200 -313.05065 -313.05065 44.516664 70.98486 93.355125 -30.789993 -313.05065 0 87300 -313.05098 -313.05098 0.86489158 1.0773591 4.0079482 -2.4906326 -313.05098 0 87400 -313.05099 -313.05099 -1.3244031 -1.7289849 -1.2424661 -1.0017583 -313.05099 0 87500 -313.05099 -313.05099 -0.42695267 -0.42592085 -0.77779333 -0.077143832 -313.05099 0 87600 -313.05099 -313.05099 -0.048463412 -0.18907858 -0.010487921 0.054176268 -313.05099 0 87700 -313.05099 -313.05099 0.039328096 0.20583238 -0.10138138 0.013533284 -313.05099 0 87800 -313.05099 -313.05099 -0.042202937 -0.076114091 -0.012172768 -0.03832195 -313.05099 0 87900 -313.05099 -313.05099 0.0004326729 -0.041820221 0.049833889 -0.0067156488 -313.05099 0 88000 -313.05099 -313.05099 3.303373e-06 -3.791063e-05 5.3874061e-05 -6.0533115e-06 -313.05099 0 88100 -313.05099 -313.05099 1.5920282e-08 -6.1919464e-08 1.0631877e-07 3.361537e-09 -313.05099 0 88117 -313.05099 -313.05099 -3.5082459e-09 -7.670323e-09 -3.2016757e-09 3.4726092e-10 -313.05099 0 Loop time of 15.8789 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 = -313.048715921 -313.050988017 -313.050988017 Force two-norm initial, final = 0.749777 2.1581e-11 Force max component initial, final = 0.628988 9.30617e-12 Final line search alpha, max atom move = 1 9.30617e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.207 | 14.207 | 14.207 | 0.0 | 89.47 Neigh | 0.45185 | 0.45185 | 0.45185 | 0.0 | 2.85 Comm | 0.34164 | 0.34164 | 0.34164 | 0.0 | 2.15 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.11 Other | | 0.8601 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 88117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88117 -312.94235 -312.94235 159.95199 21.463863 -242.18127 700.57338 -312.94235 0 88200 -312.94611 -312.94611 -8.9798546 15.787312 66.788228 -109.5151 -312.94611 0 88300 -312.94615 -312.94615 -0.2787359 1.2710699 -2.4322347 0.32495717 -312.94615 0 88400 -312.94615 -312.94615 0.5284575 0.081038944 1.8099557 -0.30562219 -312.94615 0 88500 -312.94615 -312.94615 0.06427508 0.54344522 -0.17934956 -0.17127042 -312.94615 0 88600 -312.94615 -312.94615 0.021174189 -0.10831327 -0.0055526953 0.17738853 -312.94615 0 88700 -312.94615 -312.94615 -0.001859167 -0.00027547061 -0.0054482406 0.00014621021 -312.94615 0 88783 -312.94615 -312.94615 -0.0016896656 -0.0013914539 -0.0018467537 -0.0018307892 -312.94615 0 Loop time of 11.3228 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.942353676 -312.946152467 -312.946152467 Force two-norm initial, final = 0.932686 3.79442e-06 Force max component initial, final = 0.850054 2.24168e-06 Final line search alpha, max atom move = 1 2.24168e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.134 | 10.134 | 10.134 | 0.0 | 89.50 Neigh | 0.42839 | 0.42839 | 0.42839 | 0.0 | 3.78 Comm | 0.19704 | 0.19704 | 0.19704 | 0.0 | 1.74 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.01 Other | | 0.5614 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 88783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88783 -312.81947 -312.81947 222.79286 -32.505175 -159.41684 860.30059 -312.81947 0 88800 -312.82407 -312.82407 176.28979 118.98397 173.40331 236.4821 -312.82407 0 88900 -312.82481 -312.82481 0.5557521 7.4360582 0.76279933 -6.5316012 -312.82481 0 89000 -312.82483 -312.82483 3.9414216 3.7305965 1.3460235 6.7476449 -312.82483 0 89100 -312.82483 -312.82483 -0.45816306 -1.2018004 0.89801665 -1.0707054 -312.82483 0 89200 -312.82483 -312.82483 -0.20089839 -0.1204782 -0.43194456 -0.050272413 -312.82483 0 89300 -312.82483 -312.82483 0.024493166 0.25227826 0.07208165 -0.25088041 -312.82483 0 89400 -312.82483 -312.82483 0.028182064 0.054915724 0.042865149 -0.01323468 -312.82483 0 89500 -312.82483 -312.82483 0.1373896 -0.033145519 0.081844156 0.36347017 -312.82483 0 89600 -312.82483 -312.82483 0.00011132799 -0.0030703652 0.004261082 -0.00085673287 -312.82483 0 89700 -312.82483 -312.82483 -1.5711284e-06 -0.00013240599 4.221565e-05 8.547695e-05 -312.82483 0 89800 -312.82483 -312.82483 -1.3933157e-07 -6.2898219e-08 3.6793185e-07 -7.2302835e-07 -312.82483 0 89874 -312.82483 -312.82483 3.441469e-08 3.7298367e-08 1.0589409e-07 -3.9948383e-08 -312.82483 0 Loop time of 18.2553 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.819472901 -312.82483213 -312.82483213 Force two-norm initial, final = 1.10209 1.51172e-10 Force max component initial, final = 1.04409 1.28567e-10 Final line search alpha, max atom move = 1 1.28567e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.425 | 16.425 | 16.425 | 0.0 | 89.97 Neigh | 0.52483 | 0.52483 | 0.52483 | 0.0 | 2.87 Comm | 0.39891 | 0.39891 | 0.39891 | 0.0 | 2.19 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.022627 | 0.022627 | 0.022627 | 0.0 | 0.12 Other | | 0.8838 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 89874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89874 -312.68708 -312.68708 197.5118 -149.59235 -168.91403 911.04178 -312.68708 0 89900 -312.69257 -312.69257 -11.379046 9.1681069 -72.15918 28.853935 -312.69257 0 90000 -312.69304 -312.69304 -12.260845 -5.2057918 -26.745492 -4.8312494 -312.69304 0 90100 -312.69306 -312.69306 2.3337782 1.650767 5.5897131 -0.23914566 -312.69306 0 90200 -312.69306 -312.69306 0.90286897 2.772985 0.68883974 -0.7532178 -312.69306 0 90300 -312.69306 -312.69306 0.94763136 0.98957835 -0.030423673 1.8837394 -312.69306 0 90400 -312.69306 -312.69306 -0.089998976 -0.094166861 -0.19197062 0.01614055 -312.69306 0 90500 -312.69306 -312.69306 -0.20439806 -0.27168214 -0.14852005 -0.192992 -312.69306 0 90600 -312.69306 -312.69306 -0.0066797771 -0.11789669 -0.00062587284 0.09848323 -312.69306 0 90700 -312.69306 -312.69306 -9.4661091e-05 0.00010704741 0.00011957921 -0.00051060989 -312.69306 0 90800 -312.69306 -312.69306 -5.5362792e-08 1.2009686e-07 -2.6349663e-07 -2.2688609e-08 -312.69306 0 90900 -312.69306 -312.69306 1.7799769e-08 1.4689909e-08 2.6480406e-08 1.2228992e-08 -312.69306 0 90921 -312.69306 -312.69306 -2.3847906e-09 -5.8418179e-10 -1.0844656e-09 -5.4857243e-09 -312.69306 0 Loop time of 17.744 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.687076445 -312.693060725 -312.693060725 Force two-norm initial, final = 1.18215 1.0431e-11 Force max component initial, final = 1.10604 6.65835e-12 Final line search alpha, max atom move = 1 6.65835e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.888 | 15.888 | 15.888 | 0.0 | 89.54 Neigh | 0.51366 | 0.51366 | 0.51366 | 0.0 | 2.89 Comm | 0.40203 | 0.40203 | 0.40203 | 0.0 | 2.27 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.13 Other | | 0.9174 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 90921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90921 -312.55036 -312.55036 179.40535 -243.45264 -142.68098 924.34968 -312.55036 0 91000 -312.5564 -312.5564 7.1118554 26.386225 -0.4925376 -4.5581213 -312.5564 0 91100 -312.55648 -312.55648 0.66030812 0.31806917 1.0270381 0.63581713 -312.55648 0 91200 -312.55648 -312.55648 -0.12279771 -0.087915319 -0.1301829 -0.15029491 -312.55648 0 91300 -312.55648 -312.55648 0.0047298383 0.01817079 0.0034487415 -0.0074300164 -312.55648 0 91400 -312.55648 -312.55648 1.519656e-05 8.2966551e-06 2.480503e-05 1.2487996e-05 -312.55648 0 91500 -312.55648 -312.55648 1.4571769e-07 2.6067836e-07 2.6759055e-08 1.4971566e-07 -312.55648 0 91589 -312.55648 -312.55648 -7.857813e-09 -1.0202033e-08 -2.8132161e-09 -1.055819e-08 -312.55648 0 Loop time of 11.5349 on 1 procs for 668 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 = -312.550358764 -312.556481327 -312.556481327 Force two-norm initial, final = 1.21734 1.99022e-11 Force max component initial, final = 1.12253 1.28188e-11 Final line search alpha, max atom move = 1 1.28188e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.204 | 10.204 | 10.204 | 0.0 | 88.46 Neigh | 0.43268 | 0.43268 | 0.43268 | 0.0 | 3.75 Comm | 0.16942 | 0.16942 | 0.16942 | 0.0 | 1.47 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.01 Other | | 0.727 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 91589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91589 -312.41541 -312.41541 180.06244 -274.27512 -110.88273 925.34516 -312.41541 0 91600 -312.42008 -312.42008 -32.316959 -178.2837 59.791217 21.541603 -312.42008 0 91700 -312.42134 -312.42134 -0.35095733 -0.028232899 -0.52338363 -0.50125545 -312.42134 0 91800 -312.42134 -312.42134 1.957152 3.9380882 -2.5262509 4.4596188 -312.42134 0 91900 -312.42134 -312.42134 -0.035096158 -0.13052748 0.030723506 -0.005484502 -312.42134 0 92000 -312.42134 -312.42134 0.16113322 0.13552327 0.1450232 0.20285319 -312.42134 0 92100 -312.42134 -312.42134 0.019187613 -0.023912924 0.058983448 0.022492316 -312.42134 0 92200 -312.42134 -312.42134 0.011676102 0.04344295 0.022053785 -0.030468428 -312.42134 0 92267 -312.42134 -312.42134 -0.039043263 -0.061823075 -0.018536104 -0.03677061 -312.42134 0 Loop time of 11.3476 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.415411697 -312.421340488 -312.421340488 Force two-norm initial, final = 1.2225 0.000109679 Force max component initial, final = 1.12405 7.5139e-05 Final line search alpha, max atom move = 1 7.5139e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.162 | 10.162 | 10.162 | 0.0 | 89.55 Neigh | 0.23091 | 0.23091 | 0.23091 | 0.0 | 2.03 Comm | 0.19964 | 0.19964 | 0.19964 | 0.0 | 1.76 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.19 Other | | 0.733 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 92267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92267 -312.28764 -312.28764 173.28139 -283.29452 -83.813755 886.95245 -312.28764 0 92300 -312.29265 -312.29265 -28.26202 -33.08889 9.5892081 -61.286377 -312.29265 0 92400 -312.29291 -312.29291 1.504819 4.4056226 -2.1980485 2.3068828 -312.29291 0 92500 -312.29292 -312.29292 1.9389255 -1.4542374 1.2053295 6.0656845 -312.29292 0 92600 -312.29292 -312.29292 0.023737683 0.009795583 -0.011038383 0.07245585 -312.29292 0 92700 -312.29292 -312.29292 0.00012079621 -0.00042302544 0.00012610158 0.0006593125 -312.29292 0 92800 -312.29292 -312.29292 8.869966e-06 -0.00013598315 9.5948031e-05 6.6645022e-05 -312.29292 0 92900 -312.29292 -312.29292 2.6069766e-06 -2.0683926e-05 9.7199544e-06 1.8784902e-05 -312.29292 0 93000 -312.29292 -312.29292 -1.2856556e-07 -1.4409727e-07 -1.1694836e-07 -1.2465105e-07 -312.29292 0 93100 -312.29292 -312.29292 2.6343763e-09 4.2208904e-09 1.4952246e-09 2.187014e-09 -312.29292 0 93146 -312.29292 -312.29292 1.9195823e-09 1.9027681e-09 3.7239924e-10 3.4835795e-09 -312.29292 0 Loop time of 14.8849 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.287636688 -312.292924044 -312.292924044 Force two-norm initial, final = 1.1754 7.32447e-12 Force max component initial, final = 1.07773 4.23209e-12 Final line search alpha, max atom move = 1 4.23209e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 89.65 Neigh | 0.37582 | 0.37582 | 0.37582 | 0.0 | 2.52 Comm | 0.33995 | 0.33995 | 0.33995 | 0.0 | 2.28 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.022198 | 0.022198 | 0.022198 | 0.0 | 0.15 Other | | 0.8026 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 90 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 : 93146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93146 -312.17173 -312.17173 199.34293 -221.08167 -61.21715 880.32763 -312.17173 0 93200 -312.17657 -312.17657 56.357119 89.386075 21.868731 57.816551 -312.17657 0 93300 -312.17674 -312.17674 -5.3349853 -7.5104716 -7.5037517 -0.99073266 -312.17674 0 93400 -312.17675 -312.17675 -0.43599059 0.22322802 -0.98687547 -0.54432434 -312.17675 0 93500 -312.17675 -312.17675 -0.31718409 -0.23499805 -0.3979365 -0.31861771 -312.17675 0 93600 -312.17675 -312.17675 0.011962086 -0.081261339 0.046292827 0.070854769 -312.17675 0 93700 -312.17675 -312.17675 0.036600422 0.06201454 -0.0056281079 0.053414835 -312.17675 0 93800 -312.17675 -312.17675 0.00019580549 0.00059745223 0.00058514039 -0.00059517615 -312.17675 0 93879 -312.17675 -312.17675 -1.0647211e-07 1.1768329e-05 1.0444159e-06 -1.3132161e-05 -312.17675 0 Loop time of 12.4574 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.171728367 -312.176751148 -312.176751148 Force two-norm initial, final = 1.1399 3.08934e-07 Force max component initial, final = 1.06999 6.09679e-08 Final line search alpha, max atom move = 1 6.09679e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.057 | 11.057 | 11.057 | 0.0 | 88.76 Neigh | 0.42637 | 0.42637 | 0.42637 | 0.0 | 3.42 Comm | 0.22124 | 0.22124 | 0.22124 | 0.0 | 1.78 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.01 Other | | 0.7509 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 93879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93879 -312.07279 -312.07279 191.12838 -183.37725 -20.817132 777.57953 -312.07279 0 93900 -312.0761 -312.0761 -57.581588 13.838187 -89.004186 -97.578765 -312.0761 0 94000 -312.07658 -312.07658 -0.93953414 2.0846981 -1.2101144 -3.693186 -312.07658 0 94100 -312.07658 -312.07658 -0.83877432 -1.3517397 0.053623661 -1.2182069 -312.07658 0 94200 -312.07658 -312.07658 0.049849031 0.1127705 0.073793773 -0.037017175 -312.07658 0 94300 -312.07658 -312.07658 0.013725438 0.0124825 0.012799613 0.015894201 -312.07658 0 94400 -312.07658 -312.07658 9.8195162e-07 1.8609544e-06 1.5423291e-06 -4.5742862e-07 -312.07658 0 94500 -312.07658 -312.07658 -1.1582752e-07 -1.6954623e-08 -2.0754504e-07 -1.229829e-07 -312.07658 0 94597 -312.07658 -312.07658 3.5482551e-09 2.8849737e-09 2.8754857e-09 4.8843059e-09 -312.07658 0 Loop time of 12.1712 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.07278613 -312.076584798 -312.076584798 Force two-norm initial, final = 1.00127 9.42769e-12 Force max component initial, final = 0.945446 5.9384e-12 Final line search alpha, max atom move = 1 5.9384e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.108 | 11.108 | 11.108 | 0.0 | 91.27 Neigh | 0.36497 | 0.36497 | 0.36497 | 0.0 | 3.00 Comm | 0.17514 | 0.17514 | 0.17514 | 0.0 | 1.44 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.01 Other | | 0.521 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94597 -311.99175 -311.99175 126.41195 -208.12984 1.985687 585.37999 -311.99175 0 94600 -311.99233 -311.99233 -47.43838 57.267022 -573.7446 374.16244 -311.99233 0 94700 -311.99403 -311.99403 3.1704951 -15.965322 18.862035 6.6147727 -311.99403 0 94800 -311.99404 -311.99404 -0.035776185 0.10295384 -0.046250271 -0.16403212 -311.99404 0 94900 -311.99404 -311.99404 0.66303292 0.54461507 0.60348302 0.84100068 -311.99404 0 95000 -311.99404 -311.99404 -0.099434092 -0.3024213 0.19570669 -0.19158766 -311.99404 0 95100 -311.99404 -311.99404 -0.017381581 -0.023408501 -0.032991726 0.0042554833 -311.99404 0 95166 -311.99404 -311.99404 0.0036650528 -0.011389661 -0.0051014748 0.027486295 -311.99404 0 Loop time of 9.65223 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.991754273 -311.994037539 -311.994037539 Force two-norm initial, final = 0.78062 3.7248e-05 Force max component initial, final = 0.712017 3.34316e-05 Final line search alpha, max atom move = 1 3.34316e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6968 | 8.6968 | 8.6968 | 0.0 | 90.10 Neigh | 0.26899 | 0.26899 | 0.26899 | 0.0 | 2.79 Comm | 0.19127 | 0.19127 | 0.19127 | 0.0 | 1.98 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.01 Other | | 0.4937 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 95166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95166 -311.92827 -311.92827 102.40056 -128.77829 -19.451545 455.43152 -311.92827 0 95200 -311.92948 -311.92948 78.124902 73.370288 37.744187 123.26023 -311.92948 0 95300 -311.92967 -311.92967 -7.2050832 -14.482577 2.330179 -9.462851 -311.92967 0 95400 -311.92967 -311.92967 0.50369636 -1.0183339 -0.86773104 3.3971541 -311.92967 0 95500 -311.92967 -311.92967 0.36601695 0.39356591 0.33636451 0.36812043 -311.92967 0 95600 -311.92967 -311.92967 0.033802116 0.082403757 0.061712502 -0.042709912 -311.92967 0 95700 -311.92967 -311.92967 0.058040654 0.096387617 0.10185991 -0.024125565 -311.92967 0 95800 -311.92967 -311.92967 0.054920491 0.075454254 0.081137343 0.0081698753 -311.92967 0 95900 -311.92967 -311.92967 -0.068366217 -0.10297411 -0.030797746 -0.071326797 -311.92967 0 95922 -311.92967 -311.92967 -0.020224919 -0.01788671 -0.037334348 -0.0054536976 -311.92967 0 Loop time of 12.7828 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.928267044 -311.929673273 -311.929673273 Force two-norm initial, final = 0.595753 5.31674e-05 Force max component initial, final = 0.554109 4.54302e-05 Final line search alpha, max atom move = 1 4.54302e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 86.85 Neigh | 0.42872 | 0.42872 | 0.42872 | 0.0 | 3.35 Comm | 0.4434 | 0.4434 | 0.4434 | 0.0 | 3.47 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.01 Other | | 0.8067 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 95 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 : 95922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95922 -311.88529 -311.88529 127.11976 16.129278 31.657121 333.57287 -311.88529 0 96000 -311.88602 -311.88602 0.72652118 -2.0180854 1.7667165 2.4309325 -311.88602 0 96100 -311.88603 -311.88603 -1.058896 0.058325198 -1.5636185 -1.6713946 -311.88603 0 96200 -311.88603 -311.88603 -1.1132565 -0.82415629 -1.8425144 -0.67309872 -311.88603 0 96300 -311.88603 -311.88603 -0.14051336 -0.42372567 0.12356067 -0.12137507 -311.88603 0 96400 -311.88603 -311.88603 -0.062224899 -0.1138986 -0.094512958 0.021736858 -311.88603 0 96500 -311.88603 -311.88603 0.021536673 -0.031966742 0.018187043 0.078389719 -311.88603 0 96600 -311.88603 -311.88603 0.030263222 -0.016847806 0.06785228 0.039785194 -311.88603 0 96700 -311.88603 -311.88603 0.016534998 0.0070620875 0.019051623 0.023491284 -311.88603 0 96714 -311.88603 -311.88603 0.0094314632 0.0065054624 0.011601272 0.010187655 -311.88603 0 Loop time of 13.1167 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.885289432 -311.886027004 -311.886027004 Force two-norm initial, final = 0.422769 2.51603e-05 Force max component initial, final = 0.405936 1.41206e-05 Final line search alpha, max atom move = 1 1.41206e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.98 | 11.98 | 11.98 | 0.0 | 91.33 Neigh | 0.24613 | 0.24613 | 0.24613 | 0.0 | 1.88 Comm | 0.21882 | 0.21882 | 0.21882 | 0.0 | 1.67 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.01 Other | | 0.6704 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96714 -311.8626 -311.8626 5.1584381 -107.22374 -9.3932751 132.09233 -311.8626 0 96800 -311.86276 -311.86276 0.87813253 1.7329677 -1.0335725 1.9350024 -311.86276 0 96900 -311.86276 -311.86276 -0.68987198 -0.41151071 -0.87553152 -0.78257371 -311.86276 0 97000 -311.86276 -311.86276 -0.073804339 -0.26155614 0.11638108 -0.076237959 -311.86276 0 97098 -311.86276 -311.86276 0.016060002 0.015046022 0.013748555 0.019385431 -311.86276 0 Loop time of 6.34275 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.862600652 -311.862763699 -311.862763699 Force two-norm initial, final = 0.21409 3.46334e-05 Force max component initial, final = 0.160786 2.35953e-05 Final line search alpha, max atom move = 1 2.35953e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7502 | 5.7502 | 5.7502 | 0.0 | 90.66 Neigh | 0.091054 | 0.091054 | 0.091054 | 0.0 | 1.44 Comm | 0.17134 | 0.17134 | 0.17134 | 0.0 | 2.70 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.01 Other | | 0.3293 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97098 -311.86061 -311.86061 -23.91637 -74.296157 20.35609 -17.809045 -311.86061 0 97100 -311.86062 -311.86062 -3.7976345 0.50632243 -6.9047859 -4.99444 -311.86062 0 97200 -311.86064 -311.86064 -0.50660349 -0.39417128 -0.12729906 -0.99834015 -311.86064 0 97300 -311.86064 -311.86064 -0.42511676 -0.61657465 -0.5285406 -0.13023504 -311.86064 0 97400 -311.86064 -311.86064 -0.11005238 -0.15294058 -0.16547339 -0.01174316 -311.86064 0 97500 -311.86064 -311.86064 0.24079682 0.41550002 0.59308259 -0.28619216 -311.86064 0 97600 -311.86064 -311.86064 0.00070778351 0.00068763712 0.00080136786 0.00063434556 -311.86064 0 97700 -311.86064 -311.86064 1.0677637e-05 3.6021714e-05 6.1278439e-06 -1.0116647e-05 -311.86064 0 97800 -311.86064 -311.86064 3.5104989e-08 1.0033481e-07 2.4337736e-08 -1.9357575e-08 -311.86064 0 97831 -311.86064 -311.86064 6.3800933e-09 1.3176198e-08 1.2396669e-08 -6.4325871e-09 -311.86064 0 Loop time of 12.0429 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.860612704 -311.860642171 -311.860642171 Force two-norm initial, final = 0.0977384 1.74155e-10 Force max component initial, final = 0.0904371 3.83026e-11 Final line search alpha, max atom move = 1 3.83026e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 91.15 Neigh | 0.083696 | 0.083696 | 0.083696 | 0.0 | 0.69 Comm | 0.21286 | 0.21286 | 0.21286 | 0.0 | 1.77 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.017784 | 0.017784 | 0.017784 | 0.0 | 0.15 Other | | 0.751 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97831 -311.87962 -311.87962 -26.044507 28.179792 27.433968 -133.74728 -311.87962 0 97900 -311.87973 -311.87973 0.73965096 2.8768024 -1.8843892 1.2265397 -311.87973 0 98000 -311.87973 -311.87973 1.133462 3.1987658 0.60939229 -0.4077721 -311.87973 0 98100 -311.87974 -311.87974 -0.21150054 1.132744 -0.97266422 -0.79458137 -311.87974 0 98200 -311.87974 -311.87974 0.027822049 0.050712719 -0.029470344 0.062223771 -311.87974 0 98300 -311.87974 -311.87974 -4.6018002e-05 0.1014955 0.041665832 -0.14329939 -311.87974 0 98400 -311.87974 -311.87974 -0.0049815769 -0.0079614807 -0.0025087454 -0.0044745045 -311.87974 0 98465 -311.87974 -311.87974 0.00076147338 -1.5967869e-05 -0.0014474084 0.0037477964 -311.87974 0 Loop time of 10.5343 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.879618401 -311.879736014 -311.879736014 Force two-norm initial, final = 0.175281 4.97954e-06 Force max component initial, final = 0.162799 4.56195e-06 Final line search alpha, max atom move = 1 4.56195e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6114 | 9.6114 | 9.6114 | 0.0 | 91.24 Neigh | 0.14873 | 0.14873 | 0.14873 | 0.0 | 1.41 Comm | 0.1924 | 0.1924 | 0.1924 | 0.0 | 1.83 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.01 Other | | 0.5803 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98465 -311.91862 -311.91862 -52.700793 77.03448 15.967358 -251.10422 -311.91862 0 98500 -311.91907 -311.91907 -12.16698 -34.224936 -46.421791 44.145786 -311.91907 0 98600 -311.91911 -311.91911 -0.3433575 4.0194411 2.7994976 -7.8490112 -311.91911 0 98700 -311.91911 -311.91911 -0.95313225 -0.38906964 -1.0234329 -1.4468943 -311.91911 0 98800 -311.91911 -311.91911 1.6920632 0.7344643 1.5137284 2.8279968 -311.91911 0 98900 -311.91911 -311.91911 0.078399697 0.15717512 0.12771755 -0.049693573 -311.91911 0 99000 -311.91911 -311.91911 0.026005881 0.037222566 0.036116244 0.0046788328 -311.91911 0 99100 -311.91911 -311.91911 0.0056969842 0.0046924216 0.0055232865 0.0068752444 -311.91911 0 99170 -311.91911 -311.91911 -5.4697151e-06 -3.0240145e-05 1.0916872e-05 2.9141276e-06 -311.91911 0 Loop time of 11.8879 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.918618058 -311.919108784 -311.919108784 Force two-norm initial, final = 0.333045 1.24098e-06 Force max component initial, final = 0.305632 3.38287e-07 Final line search alpha, max atom move = 1 3.38287e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 87.39 Neigh | 0.37648 | 0.37648 | 0.37648 | 0.0 | 3.17 Comm | 0.23144 | 0.23144 | 0.23144 | 0.0 | 1.95 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.001435 | 0.001435 | 0.001435 | 0.0 | 0.01 Other | | 0.89 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 72 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 : 99170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99170 -311.97849 -311.97849 -121.40667 60.591151 -2.0898646 -422.7213 -311.97849 0 99200 -311.97957 -311.97957 -11.133549 0.068153051 -25.642981 -7.82582 -311.97957 0 99300 -311.97968 -311.97968 -4.0051165 -2.5763318 -2.7492727 -6.689745 -311.97968 0 99400 -311.97968 -311.97968 0.84410563 -0.43240974 0.18330809 2.7814185 -311.97968 0 99500 -311.97968 -311.97968 1.4097676 1.5407677 1.0494479 1.6390872 -311.97968 0 99600 -311.97968 -311.97968 -0.0098897011 -0.14465933 -0.0062771909 0.12126742 -311.97968 0 99700 -311.97968 -311.97968 0.0079797139 -0.16938747 0.030196104 0.16313051 -311.97968 0 99800 -311.97968 -311.97968 0.0033998301 -0.084789959 -0.0079328089 0.10292226 -311.97968 0 99900 -311.97968 -311.97968 0.00057835908 0.00088939332 -1.5745093e-05 0.000861429 -311.97968 0 100000 -311.97968 -311.97968 0.00021504505 0.000313202 -4.5656827e-05 0.00037758998 -311.97968 0 100100 -311.97968 -311.97968 -3.8554273e-09 8.460942e-09 -2.8002043e-08 7.9748191e-09 -311.97968 0 100200 -311.97968 -311.97968 -1.5235594e-09 -1.3858439e-09 -1.0202916e-09 -2.1645426e-09 -311.97968 0 100281 -311.97968 -311.97968 1.541107e-09 -1.0841664e-08 3.8583562e-09 1.1606629e-08 -311.97968 0 Loop time of 18.5045 on 1 procs for 1111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.978489949 -311.979678055 -311.979678055 Force two-norm initial, final = 0.537902 2.02662e-11 Force max component initial, final = 0.514456 1.41254e-11 Final line search alpha, max atom move = 1 1.41254e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.598 | 16.598 | 16.598 | 0.0 | 89.70 Neigh | 0.26639 | 0.26639 | 0.26639 | 0.0 | 1.44 Comm | 0.45083 | 0.45083 | 0.45083 | 0.0 | 2.44 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0023267 | 0.0023267 | 0.0023267 | 0.0 | 0.01 Other | | 1.187 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 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 : 100281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100281 -312.05681 -312.05681 -104.14637 187.48955 7.4513885 -507.38005 -312.05681 0 100300 -312.05837 -312.05837 -16.611342 16.312385 14.023521 -80.169932 -312.05837 0 100400 -312.05864 -312.05864 7.2737688 17.195905 6.8954363 -2.2700345 -312.05864 0 100500 -312.05867 -312.05867 0.12550926 -0.010021365 -0.047333946 0.43388309 -312.05867 0 100600 -312.05867 -312.05867 0.041268595 -0.018460145 0.3917164 -0.24945047 -312.05867 0 100700 -312.05867 -312.05867 -0.058395891 -0.057155288 -0.05912114 -0.058911246 -312.05867 0 100739 -312.05867 -312.05867 -0.022296034 -0.0043034794 0.03183438 -0.094419004 -312.05867 0 Loop time of 8.07015 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.056812473 -312.058674908 -312.058674908 Force two-norm initial, final = 0.681311 0.000124795 Force max component initial, final = 0.617359 0.000114893 Final line search alpha, max atom move = 1 0.000114893 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8999 | 6.8999 | 6.8999 | 0.0 | 85.50 Neigh | 0.5611 | 0.5611 | 0.5611 | 0.0 | 6.95 Comm | 0.18954 | 0.18954 | 0.18954 | 0.0 | 2.35 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.4185 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 100739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100739 -312.15185 -312.15185 -124.58056 203.06617 38.086667 -614.89451 -312.15185 0 100800 -312.15456 -312.15456 -13.7294 22.543935 11.107813 -74.839948 -312.15456 0 100900 -312.15473 -312.15473 -0.011211469 -0.073737283 0.61962624 -0.57952336 -312.15473 0 101000 -312.15474 -312.15474 -0.43888816 -0.21614313 -0.67064859 -0.42987277 -312.15474 0 101100 -312.15474 -312.15474 0.018522455 -0.075733964 -0.23245459 0.36375592 -312.15474 0 101200 -312.15474 -312.15474 0.0059432409 0.0061916175 0.0077996182 0.003838487 -312.15474 0 101279 -312.15474 -312.15474 2.0179047e-06 1.0750001e-06 -5.4151622e-06 1.0393876e-05 -312.15474 0 Loop time of 9.42065 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 = -312.151849165 -312.154741608 -312.154741608 Force two-norm initial, final = 0.817422 7.48658e-08 Force max component initial, final = 0.748033 1.59129e-08 Final line search alpha, max atom move = 1 1.59129e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2788 | 8.2788 | 8.2788 | 0.0 | 87.88 Neigh | 0.55176 | 0.55176 | 0.55176 | 0.0 | 5.86 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 1.10 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.23 Other | | 0.4644 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 101279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101279 -312.26198 -312.26198 -115.07393 254.19807 96.861635 -696.28149 -312.26198 0 101300 -312.26517 -312.26517 -8.2744153 -3.252052 -41.261842 19.690648 -312.26517 0 101400 -312.26559 -312.26559 4.9514695 5.5790131 12.465108 -3.1897124 -312.26559 0 101500 -312.26562 -312.26562 0.15935643 -2.9986614 3.2198393 0.25689135 -312.26562 0 101600 -312.26562 -312.26562 -0.16395406 -0.17486127 -0.21915902 -0.097841895 -312.26562 0 101700 -312.26562 -312.26562 -0.0055443608 0.026259683 -0.042592065 -0.00030070097 -312.26562 0 101800 -312.26562 -312.26562 -5.7715956e-05 -6.4442514e-05 -9.3780759e-05 -1.4924594e-05 -312.26562 0 101900 -312.26562 -312.26562 -4.2999295e-05 -2.1117005e-06 -4.483385e-05 -8.2052336e-05 -312.26562 0 101999 -312.26562 -312.26562 -9.5660862e-07 -1.4457727e-06 -4.9928789e-07 -9.2476527e-07 -312.26562 0 Loop time of 12.3285 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.261975208 -312.265622082 -312.265622082 Force two-norm initial, final = 0.940896 2.29816e-09 Force max component initial, final = 0.846816 1.75762e-09 Final line search alpha, max atom move = 1 1.75762e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.813 | 10.813 | 10.813 | 0.0 | 87.71 Neigh | 0.54087 | 0.54087 | 0.54087 | 0.0 | 4.39 Comm | 0.206 | 0.206 | 0.206 | 0.0 | 1.67 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.01 Other | | 0.7668 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101999 -312.38328 -312.38328 -153.71498 258.32653 74.267823 -793.73927 -312.38328 0 102000 -312.38362 -312.38362 109.65779 130.32782 76.129285 122.51626 -312.38362 0 102100 -312.38805 -312.38805 4.1966257 5.868543 2.5878114 4.1335226 -312.38805 0 102200 -312.3881 -312.3881 -1.9721653 -1.8952498 0.24526162 -4.2665076 -312.3881 0 102300 -312.3881 -312.3881 -0.64479849 -0.68441874 -0.67984753 -0.5701292 -312.3881 0 102400 -312.3881 -312.3881 0.020571426 0.10433739 0.30500273 -0.34762584 -312.3881 0 102500 -312.3881 -312.3881 -0.1492655 -0.41492381 -0.26355296 0.23068026 -312.3881 0 102600 -312.3881 -312.3881 0.010247658 0.0069186633 0.0036417089 0.020182601 -312.3881 0 102700 -312.3881 -312.3881 -0.00085271618 -0.0024868565 -0.0018620873 0.0017907953 -312.3881 0 102766 -312.3881 -312.3881 2.7201048e-06 3.2112133e-05 4.7575582e-05 -7.1527401e-05 -312.3881 0 Loop time of 13.213 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.383278339 -312.388103031 -312.388103031 Force two-norm initial, final = 1.05402 1.25552e-07 Force max component initial, final = 0.965131 8.69877e-08 Final line search alpha, max atom move = 1 8.69877e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.818 | 11.818 | 11.818 | 0.0 | 89.44 Neigh | 0.59681 | 0.59681 | 0.59681 | 0.0 | 4.52 Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 1.58 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 0.5868 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 111 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 : 102766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102766 -312.51307 -312.51307 -174.53063 252.99317 93.031478 -869.61655 -312.51307 0 102800 -312.5182 -312.5182 18.324522 5.4846458 33.438206 16.050715 -312.5182 0 102900 -312.51879 -312.51879 5.951659 9.1638769 11.407174 -2.716074 -312.51879 0 103000 -312.51882 -312.51882 -1.4991004 10.526333 -14.749728 -0.27390587 -312.51882 0 103100 -312.51883 -312.51883 0.75299085 2.6704514 -2.5556438 2.1441649 -312.51883 0 103200 -312.51883 -312.51883 0.25324116 0.25535373 -0.6163487 1.1207184 -312.51883 0 103300 -312.51883 -312.51883 0.061126177 0.071757068 -0.60771158 0.71933304 -312.51883 0 103400 -312.51883 -312.51883 -0.14246745 -0.30177996 -0.39156694 0.26594456 -312.51883 0 103500 -312.51883 -312.51883 0.010890115 0.0094945923 0.016805537 0.0063702152 -312.51883 0 103600 -312.51883 -312.51883 0.0033244047 -0.0035276496 0.015420223 -0.001919359 -312.51883 0 103700 -312.51883 -312.51883 0.0003696509 0.00042460466 0.00061465453 6.9693509e-05 -312.51883 0 103800 -312.51883 -312.51883 3.2343401e-06 -3.7168036e-06 5.0283779e-06 8.391446e-06 -312.51883 0 103900 -312.51883 -312.51883 9.8800681e-09 -9.0786382e-08 -2.4274019e-08 1.4470061e-07 -312.51883 0 104000 -312.51883 -312.51883 1.6120606e-09 6.9329447e-09 6.7158437e-09 -8.8126065e-09 -312.51883 0 104046 -312.51883 -312.51883 8.711658e-09 1.3052451e-08 7.8581806e-09 5.2243426e-09 -312.51883 0 Loop time of 21.7664 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.513074987 -312.518832 -312.518832 Force two-norm initial, final = 1.14317 2.19986e-11 Force max component initial, final = 1.05706 1.58562e-11 Final line search alpha, max atom move = 1 1.58562e-11 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.291 | 19.291 | 19.291 | 0.0 | 88.63 Neigh | 0.73515 | 0.73515 | 0.73515 | 0.0 | 3.38 Comm | 0.42536 | 0.42536 | 0.42536 | 0.0 | 1.95 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0025933 | 0.0025933 | 0.0025933 | 0.0 | 0.01 Other | | 1.311 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 159 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104046 -312.64724 -312.64724 -190.37264 223.12149 83.369413 -877.60882 -312.64724 0 104100 -312.65281 -312.65281 -46.329372 -126.38618 -45.94806 33.34612 -312.65281 0 104200 -312.65313 -312.65313 5.9770872 -1.2290472 12.793843 6.3664661 -312.65313 0 104300 -312.65318 -312.65318 -1.3686864 -6.7396522 2.900747 -0.26715391 -312.65318 0 104400 -312.65319 -312.65319 0.90672952 0.59839378 0.57563922 1.5461556 -312.65319 0 104500 -312.65319 -312.65319 -0.0091950531 0.010611435 0.032299697 -0.070496291 -312.65319 0 104580 -312.65319 -312.65319 -0.05719055 -0.081444825 -0.05763393 -0.032492896 -312.65319 0 Loop time of 9.39673 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.647242648 -312.653185104 -312.653185104 Force two-norm initial, final = 1.14404 0.000128394 Force max component initial, final = 1.0664 9.89051e-05 Final line search alpha, max atom move = 1 9.89051e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1355 | 8.1355 | 8.1355 | 0.0 | 86.58 Neigh | 0.5703 | 0.5703 | 0.5703 | 0.0 | 6.07 Comm | 0.19756 | 0.19756 | 0.19756 | 0.0 | 2.10 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.01 Other | | 0.492 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 104580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104580 -312.77939 -312.77939 -199.0305 179.25424 108.56338 -884.90913 -312.77939 0 104600 -312.78438 -312.78438 -31.991817 -72.130701 6.5544125 -30.399163 -312.78438 0 104700 -312.7854 -312.7854 20.141675 22.26796 7.2003604 30.956703 -312.7854 0 104800 -312.78545 -312.78545 0.70212295 -0.54690498 0.81545365 1.8378202 -312.78545 0 104900 -312.78545 -312.78545 -0.44178394 0.12552447 0.18083945 -1.6317157 -312.78545 0 105000 -312.78545 -312.78545 -0.058029483 -0.50775872 -0.27162445 0.60529471 -312.78545 0 105100 -312.78545 -312.78545 0.22364045 0.19868468 0.23429789 0.23793878 -312.78545 0 105200 -312.78545 -312.78545 -0.0050766298 -0.0057434986 -0.0044823119 -0.0050040788 -312.78545 0 105300 -312.78545 -312.78545 -6.3229005e-05 -2.6224406e-05 -2.3771394e-05 -0.00013969121 -312.78545 0 105349 -312.78545 -312.78545 2.0488697e-07 1.2957516e-05 1.091733e-05 -2.3260185e-05 -312.78545 0 Loop time of 13.2343 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.779388656 -312.785452299 -312.785452299 Force two-norm initial, final = 1.14225 4.32157e-08 Force max component initial, final = 1.07489 2.82606e-08 Final line search alpha, max atom move = 1 2.82606e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.812 | 11.812 | 11.812 | 0.0 | 89.25 Neigh | 0.53651 | 0.53651 | 0.53651 | 0.0 | 4.05 Comm | 0.18002 | 0.18002 | 0.18002 | 0.0 | 1.36 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 0.7041 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 107 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 : 105349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105349 -312.90313 -312.90313 -159.01358 122.64423 158.1121 -757.79706 -312.90313 0 105400 -312.90772 -312.90772 -9.9291884 4.1266505 -71.212584 37.298368 -312.90772 0 105500 -312.90802 -312.90802 11.099754 20.194343 9.1263257 3.9785935 -312.90802 0 105600 -312.90803 -312.90803 0.73716283 0.73413127 -0.56900422 2.0463614 -312.90803 0 105700 -312.90803 -312.90803 0.025292927 -0.14536963 -0.09728815 0.31853656 -312.90803 0 105800 -312.90803 -312.90803 -0.077136055 0.034808484 -0.20743536 -0.058781293 -312.90803 0 105900 -312.90803 -312.90803 0.10822473 0.11909671 0.33723497 -0.13165747 -312.90803 0 106000 -312.90803 -312.90803 0.018198089 0.047003871 -0.014641021 0.022231416 -312.90803 0 106100 -312.90803 -312.90803 0.00010496435 8.6838173e-05 0.00027009532 -4.2040453e-05 -312.90803 0 106141 -312.90803 -312.90803 -0.00016220015 -7.4022379e-05 -0.00025312765 -0.00015945041 -312.90803 0 Loop time of 13.672 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.903130051 -312.908026229 -312.908026229 Force two-norm initial, final = 0.989288 4.17001e-07 Force max component initial, final = 0.920146 3.07251e-07 Final line search alpha, max atom move = 1 3.07251e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.904 | 11.904 | 11.904 | 0.0 | 87.07 Neigh | 0.65271 | 0.65271 | 0.65271 | 0.0 | 4.77 Comm | 0.3778 | 0.3778 | 0.3778 | 0.0 | 2.76 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.042343 | 0.042343 | 0.042343 | 0.0 | 0.31 Other | | 0.6949 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 106141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106141 -313.01101 -313.01101 -193.34567 -1.3829333 203.16776 -781.82184 -313.01101 0 106200 -313.01538 -313.01538 24.568564 66.270726 2.0089907 5.4259747 -313.01538 0 106300 -313.01563 -313.01563 5.4220956 -3.3092552 9.7493143 9.8262277 -313.01563 0 106400 -313.01564 -313.01564 0.91872236 2.3849763 6.1544277 -5.783237 -313.01564 0 106500 -313.01564 -313.01564 -0.41664158 -2.0622553 0.98479642 -0.17246583 -313.01564 0 106600 -313.01564 -313.01564 -0.3086698 -0.36855109 -0.3541968 -0.2032615 -313.01564 0 106700 -313.01564 -313.01564 -0.052174028 -0.13730932 -0.069479051 0.050266292 -313.01564 0 106800 -313.01564 -313.01564 -0.1578917 -0.16669051 -0.3849102 0.077925596 -313.01564 0 106900 -313.01564 -313.01564 -0.024179345 -0.0082339753 -0.051202407 -0.013101653 -313.01564 0 107000 -313.01564 -313.01564 -0.00016940398 -0.00037053491 0.00019984319 -0.00033752021 -313.01564 0 107100 -313.01564 -313.01564 4.2074185e-05 -4.5549186e-07 0.00010248615 2.4191894e-05 -313.01564 0 107200 -313.01564 -313.01564 -2.5104108e-08 3.1051456e-08 6.9498603e-08 -1.7586238e-07 -313.01564 0 107300 -313.01564 -313.01564 1.5541431e-09 -2.7108049e-08 7.1158471e-09 2.4654632e-08 -313.01564 0 107333 -313.01564 -313.01564 -1.035927e-08 -3.787367e-09 -1.6075353e-08 -1.121509e-08 -313.01564 0 Loop time of 20.3589 on 1 procs for 1192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.011007342 -313.015638846 -313.015638846 Force two-norm initial, final = 1.0098 2.54225e-11 Force max component initial, final = 0.949032 1.95044e-11 Final line search alpha, max atom move = 1 1.95044e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.191 | 18.191 | 18.191 | 0.0 | 89.35 Neigh | 0.78763 | 0.78763 | 0.78763 | 0.0 | 3.87 Comm | 0.26841 | 0.26841 | 0.26841 | 0.0 | 1.32 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.018783 | 0.018783 | 0.018783 | 0.0 | 0.09 Other | | 1.092 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107333 -313.09958 -313.09958 -183.57771 -122.7023 228.80491 -656.83574 -313.09958 0 107400 -313.10261 -313.10261 97.856835 31.156042 96.01445 166.40001 -313.10261 0 107500 -313.10296 -313.10296 -2.2800278 1.1697403 -4.6351315 -3.3746922 -313.10296 0 107600 -313.10299 -313.10299 0.10051119 -0.066348975 -0.20438458 0.57226712 -313.10299 0 107700 -313.10299 -313.10299 -0.19064064 -0.40638051 0.089982407 -0.2555238 -313.10299 0 107800 -313.10299 -313.10299 0.46197644 1.2229455 0.0086462415 0.15433754 -313.10299 0 107900 -313.10299 -313.10299 0.03443508 0.19356977 -0.054559947 -0.035704587 -313.10299 0 108000 -313.10299 -313.10299 -0.0085534801 0.045174799 -0.038314025 -0.032521214 -313.10299 0 108034 -313.10299 -313.10299 -0.047853775 -0.049843438 -0.055099626 -0.038618261 -313.10299 0 Loop time of 12.3863 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.099577681 -313.102991017 -313.102991017 Force two-norm initial, final = 0.879476 0.000103008 Force max component initial, final = 0.797047 6.68245e-05 Final line search alpha, max atom move = 1 6.68245e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 85.95 Neigh | 0.73974 | 0.73974 | 0.73974 | 0.0 | 5.97 Comm | 0.25688 | 0.25688 | 0.25688 | 0.0 | 2.07 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.18 Other | | 0.7216 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 108034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108034 -313.1641 -313.1641 -116.36113 -203.08963 259.6391 -405.63286 -313.1641 0 108100 -313.16543 -313.16543 -20.92263 -9.7059343 -34.089446 -18.972511 -313.16543 0 108200 -313.16547 -313.16547 -0.30576521 -1.8595121 -0.64241028 1.5846267 -313.16547 0 108300 -313.16547 -313.16547 -2.7559098 -1.8415286 -4.2524082 -2.1737926 -313.16547 0 108400 -313.16547 -313.16547 -0.086598152 -0.094782739 -0.074197841 -0.090813878 -313.16547 0 108500 -313.16547 -313.16547 0.0047490501 0.0064808285 0.004183674 0.0035826478 -313.16547 0 108600 -313.16547 -313.16547 2.7128674e-06 2.6675128e-06 2.8112141e-06 2.6598754e-06 -313.16547 0 108634 -313.16547 -313.16547 8.2749951e-06 1.5047422e-05 6.2789761e-06 3.498587e-06 -313.16547 0 Loop time of 10.2653 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.164095003 -313.165474797 -313.165474797 Force two-norm initial, final = 0.648831 2.02913e-08 Force max component initial, final = 0.492041 1.82528e-08 Final line search alpha, max atom move = 1 1.82528e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3295 | 9.3295 | 9.3295 | 0.0 | 90.88 Neigh | 0.24754 | 0.24754 | 0.24754 | 0.0 | 2.41 Comm | 0.21773 | 0.21773 | 0.21773 | 0.0 | 2.12 Output | 0.036862 | 0.036862 | 0.036862 | 0.0 | 0.36 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.01 Other | | 0.4325 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108634 -313.19947 -313.19947 -83.20492 -296.34104 282.45202 -235.72574 -313.19947 0 108700 -313.20002 -313.20002 2.2558113 1.7818816 -10.22941 15.214963 -313.20002 0 108800 -313.20003 -313.20003 4.2658559 3.2317528 5.8881871 3.6776278 -313.20003 0 108900 -313.20003 -313.20003 0.48641176 1.5468816 0.3710177 -0.45866402 -313.20003 0 109000 -313.20003 -313.20003 -0.0012690338 -0.021362157 -0.02336627 0.040921326 -313.20003 0 109100 -313.20003 -313.20003 5.3628889e-05 6.2421049e-05 4.6581652e-05 5.1883965e-05 -313.20003 0 109142 -313.20003 -313.20003 1.4721768e-06 -1.3208695e-05 1.780469e-05 -1.7946431e-07 -313.20003 0 Loop time of 8.65816 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.199472745 -313.200034244 -313.200034244 Force two-norm initial, final = 0.578412 3.90473e-08 Force max component initial, final = 0.359411 2.1585e-08 Final line search alpha, max atom move = 1 2.1585e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9037 | 7.9037 | 7.9037 | 0.0 | 91.29 Neigh | 0.19601 | 0.19601 | 0.19601 | 0.0 | 2.26 Comm | 0.147 | 0.147 | 0.147 | 0.0 | 1.70 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.01 Other | | 0.4102 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109142 -313.20729 -313.20729 -9.4078722 -320.48209 334.25639 -41.997915 -313.20729 0 109200 -313.20745 -313.20745 -0.74565125 4.6234232 -0.81433871 -6.0460383 -313.20745 0 109300 -313.20745 -313.20745 -0.54813498 0.2793795 -1.3186146 -0.60516985 -313.20745 0 109400 -313.20745 -313.20745 -0.1289784 -0.71020247 0.19445643 0.12881082 -313.20745 0 109500 -313.20745 -313.20745 0.0033077582 -0.12816948 -0.045082179 0.18317493 -313.20745 0 109600 -313.20745 -313.20745 -1.6715005e-06 -6.9985748e-05 3.41511e-05 3.0820147e-05 -313.20745 0 109700 -313.20745 -313.20745 8.1557937e-06 6.6952625e-06 7.5977316e-06 1.0174387e-05 -313.20745 0 109800 -313.20745 -313.20745 1.1470118e-08 -1.0322322e-06 8.1019664e-07 2.564459e-07 -313.20745 0 109900 -313.20745 -313.20745 2.2042106e-09 -9.3676921e-09 3.6695061e-09 1.2310818e-08 -313.20745 0 109916 -313.20745 -313.20745 1.4552856e-09 2.8165331e-09 7.2964021e-09 -5.7470784e-09 -313.20745 0 Loop time of 12.8551 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.207289931 -313.207452671 -313.207452671 Force two-norm initial, final = 0.564271 2.22633e-11 Force max component initial, final = 0.40535 8.84516e-12 Final line search alpha, max atom move = 1 8.84516e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.586 | 11.586 | 11.586 | 0.0 | 90.13 Neigh | 0.13947 | 0.13947 | 0.13947 | 0.0 | 1.08 Comm | 0.32134 | 0.32134 | 0.32134 | 0.0 | 2.50 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.17 Other | | 0.7855 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 109916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109916 -313.18739 -313.18739 25.510152 -1.8580588 -39.179246 117.56776 -313.18739 0 110000 -313.18751 -313.18751 0.52490635 -0.17262808 2.5035104 -0.75616333 -313.18751 0 110100 -313.18751 -313.18751 -0.092623887 0.5791112 0.17653763 -1.0335205 -313.18751 0 110200 -313.18751 -313.18751 0.017221287 0.023087153 0.012785226 0.015791481 -313.18751 0 110300 -313.18751 -313.18751 -1.1513464e-05 -0.00019069571 -0.00021684496 0.00037300028 -313.18751 0 110400 -313.18751 -313.18751 -1.1652991e-07 -1.7726397e-07 -1.2898031e-07 -4.3345467e-08 -313.18751 0 110464 -313.18751 -313.18751 1.2500369e-08 2.91847e-08 8.2193205e-09 9.7086627e-11 -313.18751 0 Loop time of 9.2679 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 = -313.18739387 -313.187511763 -313.187511763 Force two-norm initial, final = 0.156109 3.73731e-11 Force max component initial, final = 0.142572 3.5393e-11 Final line search alpha, max atom move = 1 3.5393e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3243 | 8.3243 | 8.3243 | 0.0 | 89.82 Neigh | 0.17022 | 0.17022 | 0.17022 | 0.0 | 1.84 Comm | 0.22523 | 0.22523 | 0.22523 | 0.0 | 2.43 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.01 Other | | 0.5468 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 110464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110464 -313.16767 -313.16767 24.783469 -363.48457 319.76287 118.07211 -313.16767 0 110500 -313.16793 -313.16793 1.3587122 2.7587791 -5.5829197 6.9002771 -313.16793 0 110600 -313.16794 -313.16794 1.1576723 1.7743301 2.5546527 -0.85596577 -313.16794 0 110700 -313.16794 -313.16794 -0.33022673 -1.016917 -0.49266768 0.51890454 -313.16794 0 110800 -313.16794 -313.16794 0.25973135 0.81604032 -0.41995472 0.38310846 -313.16794 0 110900 -313.16794 -313.16794 0.49620332 0.57163757 0.23825454 0.67871785 -313.16794 0 111000 -313.16794 -313.16794 -0.0019220931 -0.00032277459 0.001763489 -0.0072069938 -313.16794 0 111100 -313.16794 -313.16794 -0.00015181888 -0.00054411209 -7.2451825e-05 0.00016110728 -313.16794 0 111129 -313.16794 -313.16794 -3.6512973e-06 -1.965918e-05 -4.5175469e-06 1.3222835e-05 -313.16794 0 Loop time of 11.1165 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.167669045 -313.167937412 -313.167937412 Force two-norm initial, final = 0.605911 5.18889e-08 Force max component initial, final = 0.440804 2.38506e-08 Final line search alpha, max atom move = 1 2.38506e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.171 | 10.171 | 10.171 | 0.0 | 91.49 Neigh | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.97 Comm | 0.27173 | 0.27173 | 0.27173 | 0.0 | 2.44 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.01 Other | | 0.5643 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 31 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 : 111129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111129 -313.13294 -313.13294 97.375714 -274.83354 319.27148 247.6892 -313.13294 0 111200 -313.1335 -313.1335 -1.6416186 -0.52076926 -11.852738 7.4486516 -313.1335 0 111300 -313.13351 -313.13351 -1.4021087 -3.6162881 0.68243147 -1.2724694 -313.13351 0 111400 -313.13351 -313.13351 0.26937711 1.3705258 0.42613963 -0.9885341 -313.13351 0 111500 -313.13351 -313.13351 0.025330079 0.063714228 -0.01851981 0.03079582 -313.13351 0 111600 -313.13351 -313.13351 0.037350103 0.032811112 0.0056254605 0.073613735 -313.13351 0 111700 -313.13351 -313.13351 1.1208257e-05 1.1267129e-05 4.7306694e-05 -2.4949053e-05 -313.13351 0 111800 -313.13351 -313.13351 -9.2429364e-08 2.0803964e-06 1.2455183e-06 -3.6032029e-06 -313.13351 0 111900 -313.13351 -313.13351 -2.0551672e-08 -2.3101503e-08 -2.3947837e-08 -1.4605675e-08 -313.13351 0 111920 -313.13351 -313.13351 -2.9691261e-09 -5.1257193e-09 -8.8859349e-09 5.1042758e-09 -313.13351 0 Loop time of 13.2755 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 = -313.132939827 -313.133507449 -313.133507449 Force two-norm initial, final = 0.598273 1.55077e-11 Force max component initial, final = 0.387199 1.07749e-11 Final line search alpha, max atom move = 1 1.07749e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 91.79 Neigh | 0.26854 | 0.26854 | 0.26854 | 0.0 | 2.02 Comm | 0.25881 | 0.25881 | 0.25881 | 0.0 | 1.95 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.01 Other | | 0.5601 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 111920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111920 -313.09142 -313.09142 118.75773 -249.87966 284.20248 321.95037 -313.09142 0 112000 -313.09233 -313.09233 1.831753 2.6278424 2.3560877 0.51132873 -313.09233 0 112100 -313.09234 -313.09234 0.25257006 0.2210199 0.92473068 -0.38804039 -313.09234 0 112200 -313.09235 -313.09235 0.099250797 -0.75983919 0.65117647 0.40641511 -313.09235 0 112300 -313.09235 -313.09235 0.015954958 -0.00010269538 -0.0012295769 0.049197147 -313.09235 0 112400 -313.09235 -313.09235 6.8265629e-05 0.0002104788 -0.00013361607 0.00012793416 -313.09235 0 112500 -313.09235 -313.09235 1.6333633e-07 -5.1238839e-07 -4.0114771e-07 1.4035451e-06 -313.09235 0 112600 -313.09235 -313.09235 8.6104133e-08 7.5665117e-08 1.6761816e-07 1.5029118e-08 -313.09235 0 112675 -313.09235 -313.09235 -1.0135923e-08 -7.3085858e-09 -6.5526223e-10 -2.2443922e-08 -313.09235 0 Loop time of 12.7513 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.091416963 -313.092345427 -313.092345427 Force two-norm initial, final = 0.610918 3.83308e-11 Force max component initial, final = 0.390498 2.72213e-11 Final line search alpha, max atom move = 1 2.72213e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.776 | 11.776 | 11.776 | 0.0 | 92.35 Neigh | 0.30003 | 0.30003 | 0.30003 | 0.0 | 2.35 Comm | 0.18894 | 0.18894 | 0.18894 | 0.0 | 1.48 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.01 Other | | 0.4844 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 73 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 : 112675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112675 -313.05073 -313.05073 62.797637 -317.69777 239.98061 266.11008 -313.05073 0 112700 -313.05135 -313.05135 21.05587 110.88658 -2.2006191 -45.518354 -313.05135 0 112800 -313.05142 -313.05142 -0.82249641 0.63685452 -2.5293924 -0.57495134 -313.05142 0 112900 -313.05142 -313.05142 -0.90933079 -0.62771837 -1.1037583 -0.99651569 -313.05142 0 113000 -313.05142 -313.05142 0.17245264 -0.058481907 0.19596782 0.379872 -313.05142 0 113100 -313.05142 -313.05142 0.36878917 0.44611669 0.26359735 0.39665347 -313.05142 0 113200 -313.05142 -313.05142 0.0017866838 0.0014881376 0.0028143865 0.0010575274 -313.05142 0 113300 -313.05142 -313.05142 3.896007e-05 5.5808582e-05 1.1000365e-05 5.0071263e-05 -313.05142 0 113372 -313.05142 -313.05142 8.2292736e-07 7.8838335e-07 6.1853029e-06 -4.5049042e-06 -313.05142 0 Loop time of 11.7944 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.050733543 -313.051424831 -313.051424831 Force two-norm initial, final = 0.589139 9.51628e-09 Force max component initial, final = 0.385422 7.50288e-09 Final line search alpha, max atom move = 1 7.50288e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.624 | 10.624 | 10.624 | 0.0 | 90.07 Neigh | 0.22683 | 0.22683 | 0.22683 | 0.0 | 1.92 Comm | 0.28322 | 0.28322 | 0.28322 | 0.0 | 2.40 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.01 Other | | 0.6589 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113372 -313.01439 -313.01439 97.028202 -309.64522 196.24829 404.48154 -313.01439 0 113400 -313.01509 -313.01509 -15.320933 -26.882251 -0.73725575 -18.343292 -313.01509 0 113500 -313.01522 -313.01522 3.1727131 -0.37139592 8.044821 1.8447141 -313.01522 0 113600 -313.01522 -313.01522 1.1233461 2.6105711 -0.12776689 0.88723422 -313.01522 0 113700 -313.01522 -313.01522 0.016028004 0.047611048 -0.080905175 0.081378138 -313.01522 0 113800 -313.01522 -313.01522 0.0048268878 0.0035815275 0.0030671331 0.0078320029 -313.01522 0 113900 -313.01522 -313.01522 3.9108771e-06 -2.8634941e-06 2.0845514e-06 1.2511574e-05 -313.01522 0 113964 -313.01522 -313.01522 -2.2576368e-07 -1.6959936e-07 -2.8398678e-07 -2.2370489e-07 -313.01522 0 Loop time of 10.1653 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.014394376 -313.015223262 -313.015223262 Force two-norm initial, final = 0.668832 5.08733e-10 Force max component initial, final = 0.490748 3.44546e-10 Final line search alpha, max atom move = 1 3.44546e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0635 | 9.0635 | 9.0635 | 0.0 | 89.16 Neigh | 0.3436 | 0.3436 | 0.3436 | 0.0 | 3.38 Comm | 0.15703 | 0.15703 | 0.15703 | 0.0 | 1.54 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.01 Other | | 0.5996 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113964 -312.98637 -312.98637 73.73304 -202.2888 140.50363 282.98429 -312.98637 0 114000 -312.98679 -312.98679 -1.1393872 -11.433794 3.3720093 4.6436233 -312.98679 0 114100 -312.98686 -312.98686 -0.99197471 -0.67733425 -0.48817164 -1.8104182 -312.98686 0 114200 -312.98686 -312.98686 1.0746987 0.73150806 0.39405738 2.0985305 -312.98686 0 114300 -312.98686 -312.98686 -0.076944937 -0.72894601 0.37075281 0.12735839 -312.98686 0 114400 -312.98686 -312.98686 -0.29489449 -0.61092339 -0.21955291 -0.054207159 -312.98686 0 114500 -312.98686 -312.98686 -0.00046858929 0.080109865 -0.013612398 -0.067903235 -312.98686 0 114600 -312.98686 -312.98686 0.15189016 0.11026785 0.19419979 0.15120285 -312.98686 0 114700 -312.98686 -312.98686 0.11135275 0.089523623 0.060517665 0.18401696 -312.98686 0 114800 -312.98686 -312.98686 0.00012687605 -0.00032991721 -0.00020808638 0.00091863173 -312.98686 0 114900 -312.98686 -312.98686 4.4815663e-06 9.3168967e-06 3.1070018e-05 -2.6942216e-05 -312.98686 0 114985 -312.98686 -312.98686 -2.071959e-06 -5.5391479e-07 -4.0054386e-06 -1.6565236e-06 -312.98686 0 Loop time of 17.1979 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.986369888 -312.986862391 -312.986862391 Force two-norm initial, final = 0.461236 5.32895e-09 Force max component initial, final = 0.343383 4.86033e-09 Final line search alpha, max atom move = 1 4.86033e-09 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.527 | 15.527 | 15.527 | 0.0 | 90.29 Neigh | 0.30509 | 0.30509 | 0.30509 | 0.0 | 1.77 Comm | 0.28459 | 0.28459 | 0.28459 | 0.0 | 1.65 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0020614 | 0.0020614 | 0.0020614 | 0.0 | 0.01 Other | | 1.079 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114985 -312.96837 -312.96837 21.273804 -136.08562 84.443771 115.46326 -312.96837 0 115000 -312.96849 -312.96849 10.362551 -7.0222155 29.589765 8.5201045 -312.96849 0 115100 -312.9685 -312.9685 -1.6469168 -2.8302362 1.3888417 -3.4993559 -312.9685 0 115200 -312.9685 -312.9685 0.18305438 -0.011021864 0.41860496 0.14158005 -312.9685 0 115300 -312.9685 -312.9685 -0.17738635 -0.10604985 -0.26772207 -0.15838712 -312.9685 0 115400 -312.9685 -312.9685 -0.021536952 -0.019863671 -0.027828886 -0.0169183 -312.9685 0 115500 -312.9685 -312.9685 5.8948323e-06 2.0413218e-05 -0.00010682492 0.0001040962 -312.9685 0 115600 -312.9685 -312.9685 1.9636358e-05 1.7661727e-05 1.7083151e-06 3.9539033e-05 -312.9685 0 115700 -312.9685 -312.9685 1.9192504e-08 -7.2389111e-08 -3.7817476e-08 1.677841e-07 -312.9685 0 115723 -312.9685 -312.9685 1.0778045e-08 6.1617376e-09 9.222273e-09 1.6950124e-08 -312.9685 0 Loop time of 12.267 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.968369703 -312.968504889 -312.968504889 Force two-norm initial, final = 0.243868 3.78479e-11 Force max component initial, final = 0.165148 2.05691e-11 Final line search alpha, max atom move = 1 2.05691e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.321 | 11.321 | 11.321 | 0.0 | 92.29 Neigh | 0.080008 | 0.080008 | 0.080008 | 0.0 | 0.65 Comm | 0.25478 | 0.25478 | 0.25478 | 0.0 | 2.08 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.01 Other | | 0.6092 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 115723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115723 -312.96165 -312.96165 21.208642 -12.499316 30.774533 45.350707 -312.96165 0 115800 -312.96167 -312.96167 -1.0119478 0.22764034 -0.33495686 -2.928527 -312.96167 0 115900 -312.96167 -312.96167 0.28171018 -0.11526023 0.44364652 0.51674423 -312.96167 0 116000 -312.96167 -312.96167 0.28950506 0.21740368 0.66909979 -0.017988281 -312.96167 0 116100 -312.96167 -312.96167 -0.081547144 -0.07721194 -0.069119554 -0.098309938 -312.96167 0 116200 -312.96167 -312.96167 -0.00018913113 -0.00014367345 -0.00020895711 -0.00021476285 -312.96167 0 116300 -312.96167 -312.96167 -2.5817415e-06 -2.6934789e-06 -9.9123012e-07 -4.0605154e-06 -312.96167 0 116396 -312.96167 -312.96167 8.6958047e-09 1.4434977e-08 4.9643291e-09 6.6881078e-09 -312.96167 0 Loop time of 11.1212 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.961650563 -312.961673434 -312.961673434 Force two-norm initial, final = 0.0709975 2.88486e-11 Force max component initial, final = 0.0550375 1.7519e-11 Final line search alpha, max atom move = 1 1.7519e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.239 | 10.239 | 10.239 | 0.0 | 92.07 Neigh | 0.042998 | 0.042998 | 0.042998 | 0.0 | 0.39 Comm | 0.19796 | 0.19796 | 0.19796 | 0.0 | 1.78 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.01 Other | | 0.6395 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25234 ave 25234 max 25234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25234 Ave neighs/atom = 217.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116396 -312.96834 -312.96834 -9.4795364 -3.7012848 -17.065951 -7.6713739 -312.96834 0 116400 -312.96835 -312.96835 -9.3211477 -17.367854 -4.160478 -6.435111 -312.96835 0 116500 -312.96835 -312.96835 0.07880647 -0.45401332 0.046883174 0.64354955 -312.96835 0 116600 -312.96835 -312.96835 -0.10126694 -0.24039489 -0.24821394 0.18480801 -312.96835 0 116700 -312.96835 -312.96835 -0.022078405 -0.024983049 -0.026826022 -0.014426145 -312.96835 0 116800 -312.96835 -312.96835 0.011631719 0.027208051 0.024860715 -0.01717361 -312.96835 0 116900 -312.96835 -312.96835 0.0030317601 0.0050535324 0.0047997048 -0.00075795673 -312.96835 0 117000 -312.96835 -312.96835 0.0017608497 0.0033316504 7.9945018e-05 0.0018709535 -312.96835 0 117100 -312.96835 -312.96835 2.1449667e-05 0.0002297675 -0.00025653864 9.1120137e-05 -312.96835 0 117200 -312.96835 -312.96835 1.182262e-07 1.8187224e-07 1.0056486e-07 7.2241506e-08 -312.96835 0 117292 -312.96835 -312.96835 -5.5300861e-09 -8.9474782e-09 -9.1703952e-10 -6.7257404e-09 -312.96835 0 Loop time of 14.7208 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.968344256 -312.968354958 -312.968354958 Force two-norm initial, final = 0.0289346 1.40303e-11 Force max component initial, final = 0.0207118 1.08588e-11 Final line search alpha, max atom move = 1 1.08588e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.436 | 13.436 | 13.436 | 0.0 | 91.27 Neigh | 0.02204 | 0.02204 | 0.02204 | 0.0 | 0.15 Comm | 0.24482 | 0.24482 | 0.24482 | 0.0 | 1.66 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.038461 | 0.038461 | 0.038461 | 0.0 | 0.26 Other | | 0.9793 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 117292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117292 -312.98724 -312.98724 -24.362851 77.598185 -73.958321 -76.728416 -312.98724 0 117300 -312.98731 -312.98731 -3.2845685 -10.047696 -7.6616066 7.8555972 -312.98731 0 117400 -312.98734 -312.98734 -2.329088 -0.87798219 -3.6838613 -2.4254205 -312.98734 0 117500 -312.98734 -312.98734 -0.54960216 -0.21384204 -0.8373769 -0.59758753 -312.98734 0 117600 -312.98734 -312.98734 -0.16740482 -0.16302372 -0.4212086 0.082017874 -312.98734 0 117700 -312.98734 -312.98734 -0.078627815 -0.061161238 -0.085086325 -0.089635884 -312.98734 0 117800 -312.98734 -312.98734 -0.0071000884 -0.071990304 0.042728897 0.0079611423 -312.98734 0 117900 -312.98734 -312.98734 0.0035276226 0.0022625196 -0.0022341078 0.010554456 -312.98734 0 117908 -312.98734 -312.98734 0.0046814838 0.0006727998 0.0055536223 0.0078180291 -312.98734 0 Loop time of 10.2504 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.987241213 -312.987339768 -312.987339768 Force two-norm initial, final = 0.164822 1.41965e-05 Force max component initial, final = 0.0941744 9.48818e-06 Final line search alpha, max atom move = 1 9.48818e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2066 | 9.2066 | 9.2066 | 0.0 | 89.82 Neigh | 0.12976 | 0.12976 | 0.12976 | 0.0 | 1.27 Comm | 0.15451 | 0.15451 | 0.15451 | 0.0 | 1.51 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.21 Other | | 0.7375 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 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 : 117908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117908 -313.01686 -313.01686 -23.816618 158.2572 -119.77923 -109.92782 -313.01686 0 118000 -313.01716 -313.01716 9.6708271 4.0735805 14.956475 9.982426 -313.01716 0 118100 -313.01716 -313.01716 0.62094262 1.2575292 0.8920245 -0.28672579 -313.01716 0 118200 -313.01716 -313.01716 -0.64277282 -0.52658259 -0.40668994 -0.99504595 -313.01716 0 118300 -313.01716 -313.01716 0.061966749 0.31760057 0.078491562 -0.21019189 -313.01716 0 118400 -313.01716 -313.01716 0.054259873 0.1622707 -0.062824612 0.063333527 -313.01716 0 118500 -313.01716 -313.01716 0.026682399 0.094864034 -0.042322874 0.027506036 -313.01716 0 118600 -313.01716 -313.01716 0.026094497 0.053090591 -0.0021791167 0.027372016 -313.01716 0 118700 -313.01716 -313.01716 0.0004444694 0.0004028227 0.00052905261 0.0004015329 -313.01716 0 118793 -313.01716 -313.01716 -9.3572365e-06 1.645132e-06 9.4168252e-07 -3.0658524e-05 -313.01716 0 Loop time of 14.8469 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.016862058 -313.017161398 -313.017161398 Force two-norm initial, final = 0.282563 4.37587e-08 Force max component initial, final = 0.192057 3.72079e-08 Final line search alpha, max atom move = 1 3.72079e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 89.57 Neigh | 0.2863 | 0.2863 | 0.2863 | 0.0 | 1.93 Comm | 0.39851 | 0.39851 | 0.39851 | 0.0 | 2.68 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.15 Other | | 0.8406 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118793 -313.05514 -313.05514 -34.36133 231.03302 -172.41546 -161.70155 -313.05514 0 118800 -313.05546 -313.05546 12.73538 20.226953 15.339219 2.6399691 -313.05546 0 118900 -313.0556 -313.0556 -1.5232639 -1.6975794 -1.2706384 -1.601574 -313.0556 0 119000 -313.05561 -313.05561 1.4987997 1.974137 1.2800352 1.2422268 -313.05561 0 119100 -313.05561 -313.05561 0.75980552 0.46282544 1.0464556 0.77013549 -313.05561 0 119200 -313.05561 -313.05561 -0.0012122457 -0.0020684813 -0.006266651 0.004698395 -313.05561 0 119300 -313.05561 -313.05561 -2.2233362e-06 1.8816143e-05 0.00013560329 -0.00016108944 -313.05561 0 119400 -313.05561 -313.05561 1.263518e-06 1.1333053e-06 6.9868472e-07 1.9585641e-06 -313.05561 0 119416 -313.05561 -313.05561 -8.4682453e-06 -2.8502198e-05 2.4659661e-05 -2.1562198e-05 -313.05561 0 Loop time of 10.4751 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.055142607 -313.055607225 -313.055607225 Force two-norm initial, final = 0.409447 5.56062e-08 Force max component initial, final = 0.280351 3.45775e-08 Final line search alpha, max atom move = 1 3.45775e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3899 | 9.3899 | 9.3899 | 0.0 | 89.64 Neigh | 0.31525 | 0.31525 | 0.31525 | 0.0 | 3.01 Comm | 0.21442 | 0.21442 | 0.21442 | 0.0 | 2.05 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.01 Other | | 0.554 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119416 -313.09766 -313.09766 -79.371068 285.11036 -235.63937 -287.58419 -313.09766 0 119500 -313.09836 -313.09836 0.30696389 -0.66821842 -2.7062136 4.2953236 -313.09836 0 119600 -313.09836 -313.09836 -0.64506299 -0.60881572 -0.34501125 -0.98136201 -313.09836 0 119700 -313.09836 -313.09836 0.20754416 0.1304031 -0.46921912 0.9614485 -313.09836 0 119800 -313.09836 -313.09836 0.31817021 -0.060280902 0.11684497 0.89794655 -313.09836 0 119900 -313.09836 -313.09836 0.039235571 0.057766096 0.03298826 0.026952356 -313.09836 0 120000 -313.09836 -313.09836 -0.0021495405 -0.0071674692 0.02886384 -0.028144992 -313.09836 0 120018 -313.09836 -313.09836 -0.041578231 -0.039242341 -0.048019826 -0.037472526 -313.09836 0 Loop time of 10.2358 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.097661428 -313.098364935 -313.098364935 Force two-norm initial, final = 0.576358 8.90468e-05 Force max component initial, final = 0.348956 5.8273e-05 Final line search alpha, max atom move = 1 5.8273e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2583 | 9.2583 | 9.2583 | 0.0 | 90.45 Neigh | 0.34648 | 0.34648 | 0.34648 | 0.0 | 3.38 Comm | 0.21322 | 0.21322 | 0.21322 | 0.0 | 2.08 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.01 Other | | 0.4164 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 60 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 : 120018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120018 -313.14012 -313.14012 -79.000043 296.03089 -272.73117 -260.29985 -313.14012 0 120100 -313.14076 -313.14076 9.5728025 0.14479249 15.16221 13.411405 -313.14076 0 120200 -313.14078 -313.14078 -0.71541545 -0.47370479 -0.81870984 -0.85383172 -313.14078 0 120300 -313.14078 -313.14078 0.084133856 0.2268196 0.2510532 -0.22547122 -313.14078 0 120400 -313.14078 -313.14078 0.021765952 0.059873471 0.051595083 -0.046170697 -313.14078 0 120500 -313.14078 -313.14078 -7.1954456e-06 -0.00090649572 -5.9338005e-05 0.00094424739 -313.14078 0 Loop time of 8.30462 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.140115234 -313.140781799 -313.140781799 Force two-norm initial, final = 0.589062 2.30232e-06 Force max component initial, final = 0.359166 1.14569e-06 Final line search alpha, max atom move = 1 1.14569e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3006 | 7.3006 | 7.3006 | 0.0 | 87.91 Neigh | 0.37661 | 0.37661 | 0.37661 | 0.0 | 4.53 Comm | 0.17205 | 0.17205 | 0.17205 | 0.0 | 2.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.01 Other | | 0.4543 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120500 -313.17554 -313.17554 -56.22864 344.50972 -299.98393 -213.21172 -313.17554 0 120600 -313.17606 -313.17606 4.5962343 4.5475424 3.9712608 5.2698998 -313.17606 0 120700 -313.17607 -313.17607 0.29239645 0.3125455 0.32519585 0.23944799 -313.17607 0 120800 -313.17607 -313.17607 0.15757543 0.10483835 0.17528674 0.19260119 -313.17607 0 120900 -313.17607 -313.17607 -4.7422759e-05 -0.00095971356 0.00013610948 0.00068133581 -313.17607 0 121000 -313.17607 -313.17607 0.00057608758 7.7931643e-05 0.0010622019 0.00058812922 -313.17607 0 121044 -313.17607 -313.17607 -1.0105701e-06 -1.1921424e-05 2.4443396e-06 6.4453744e-06 -313.17607 0 Loop time of 9.20935 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.175544156 -313.176065894 -313.176065894 Force two-norm initial, final = 0.616502 3.71034e-08 Force max component initial, final = 0.417939 1.44561e-08 Final line search alpha, max atom move = 1 1.44561e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2876 | 8.2876 | 8.2876 | 0.0 | 89.99 Neigh | 0.22579 | 0.22579 | 0.22579 | 0.0 | 2.45 Comm | 0.18539 | 0.18539 | 0.18539 | 0.0 | 2.01 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.5092 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 49 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 : 121044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121044 -313.19785 -313.19785 -80.713596 311.54091 -320.85505 -232.82665 -313.19785 0 121100 -313.19823 -313.19823 0.53833035 -1.0448526 4.8009126 -2.141069 -313.19823 0 121200 -313.19826 -313.19826 0.83676994 1.4275058 0.52691968 0.55588436 -313.19826 0 121300 -313.19826 -313.19826 0.22018542 -0.20081586 0.27918582 0.5821863 -313.19826 0 121400 -313.19826 -313.19826 -0.0021005484 0.3674846 -0.32180196 -0.051984291 -313.19826 0 121500 -313.19826 -313.19826 0.0082724574 0.0051684498 0.027848021 -0.0081990989 -313.19826 0 121600 -313.19826 -313.19826 7.6720678e-05 0.0013358358 -0.0008795315 -0.00022614228 -313.19826 0 121696 -313.19826 -313.19826 7.6026899e-06 5.56857e-05 -7.5422222e-05 4.2544592e-05 -313.19826 0 Loop time of 11.0444 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.197854548 -313.198257183 -313.198257183 Force two-norm initial, final = 0.613993 1.26313e-07 Force max component initial, final = 0.389213 9.15085e-08 Final line search alpha, max atom move = 1 9.15085e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9082 | 9.9082 | 9.9082 | 0.0 | 89.71 Neigh | 0.3432 | 0.3432 | 0.3432 | 0.0 | 3.11 Comm | 0.38749 | 0.38749 | 0.38749 | 0.0 | 3.51 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.01 Other | | 0.4039 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 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 : 121696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121696 -313.19973 -313.19973 -1.3492361 329.95055 -323.68971 -10.308547 -313.19973 0 121700 -313.19987 -313.19987 3.8341197 -7.657312 -5.0269627 24.186634 -313.19987 0 121800 -313.19987 -313.19987 -1.1162411 -0.55001982 -0.46760498 -2.3310984 -313.19987 0 121900 -313.19987 -313.19987 0.16253896 -0.44389031 -0.46389863 1.3954058 -313.19987 0 122000 -313.19987 -313.19987 -0.75661982 -0.85580501 -0.86316658 -0.55088787 -313.19987 0 122100 -313.19987 -313.19987 0.14066679 0.086669451 -0.14987924 0.48521016 -313.19987 0 122200 -313.19987 -313.19987 0.0058784653 0.0043302978 0.0070790999 0.0062259981 -313.19987 0 122300 -313.19987 -313.19987 0.00024969062 0.00028302402 0.00014091449 0.00032513335 -313.19987 0 122400 -313.19987 -313.19987 -4.2352233e-08 2.894559e-07 1.2334189e-06 -1.6499315e-06 -313.19987 0 122477 -313.19987 -313.19987 1.1472007e-07 7.0921913e-09 2.2292763e-07 1.141404e-07 -313.19987 0 Loop time of 12.8559 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.199725158 -313.199870742 -313.199870742 Force two-norm initial, final = 0.560955 3.19784e-10 Force max component initial, final = 0.400203 2.70482e-10 Final line search alpha, max atom move = 1 2.70482e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.936 | 11.936 | 11.936 | 0.0 | 92.84 Neigh | 0.021992 | 0.021992 | 0.021992 | 0.0 | 0.17 Comm | 0.28441 | 0.28441 | 0.28441 | 0.0 | 2.21 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.017847 | 0.017847 | 0.017847 | 0.0 | 0.14 Other | | 0.5958 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 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 : 122477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122477 -313.17639 -313.17639 15.348442 291.63895 -293.00636 47.412734 -313.17639 0 122500 -313.17665 -313.17665 -1.5127651 -3.3613205 -1.1128749 -0.064100033 -313.17665 0 122600 -313.17667 -313.17667 -0.046301966 -5.5463496 2.5217674 2.8856763 -313.17667 0 122700 -313.17668 -313.17668 -1.0930872 -3.0878215 -2.020963 1.8295229 -313.17668 0 122800 -313.17668 -313.17668 -1.1444889 -0.86790553 -0.59637691 -1.9691842 -313.17668 0 122900 -313.17668 -313.17668 0.0012794932 -0.038306815 0.11647903 -0.074333732 -313.17668 0 123000 -313.17668 -313.17668 0.0029259275 -0.053998846 0.14855385 -0.085777218 -313.17668 0 123100 -313.17668 -313.17668 -0.026045151 -0.038490632 0.0036401355 -0.043284958 -313.17668 0 123200 -313.17668 -313.17668 -0.0010258033 -0.046904312 0.045486208 -0.0016593054 -313.17668 0 123300 -313.17668 -313.17668 5.1005553e-07 7.9311148e-07 -5.8871942e-07 1.3257745e-06 -313.17668 0 123400 -313.17668 -313.17668 1.2743466e-08 3.4511849e-07 -3.3369639e-07 2.6808297e-08 -313.17668 0 123500 -313.17668 -313.17668 -3.728516e-09 9.8488899e-10 -8.4206102e-09 -3.7498266e-09 -313.17668 0 123534 -313.17668 -313.17668 6.5566447e-10 4.4085605e-10 -2.9912253e-11 1.5560496e-09 -313.17668 0 Loop time of 17.6866 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.17638911 -313.17667868 -313.17667868 Force two-norm initial, final = 0.507688 2.62062e-12 Force max component initial, final = 0.355392 1.88734e-12 Final line search alpha, max atom move = 1 1.88734e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.394 | 16.394 | 16.394 | 0.0 | 92.69 Neigh | 0.14367 | 0.14367 | 0.14367 | 0.0 | 0.81 Comm | 0.284 | 0.284 | 0.284 | 0.0 | 1.61 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.022542 | 0.022542 | 0.022542 | 0.0 | 0.13 Other | | 0.8421 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123534 -313.12466 -313.12466 117.41377 191.19617 -254.11386 415.15898 -313.12466 0 123600 -313.12582 -313.12582 5.7586087 3.0732573 4.9709852 9.2315835 -313.12582 0 123700 -313.12585 -313.12585 0.17083892 4.6427913 -4.3272056 0.19693102 -313.12585 0 123800 -313.12586 -313.12586 -1.2307427 -1.9834318 -1.8642235 0.15542717 -313.12586 0 123900 -313.12586 -313.12586 -0.057685568 0.040715412 -0.060006044 -0.15376607 -313.12586 0 124000 -313.12586 -313.12586 -0.045241427 -0.15020673 0.075323253 -0.060840801 -313.12586 0 124100 -313.12586 -313.12586 -0.00729682 -0.012494476 0.0010902575 -0.010486242 -313.12586 0 124124 -313.12586 -313.12586 -0.0042661012 -0.0091798501 0.00095445563 -0.0045729093 -313.12586 0 Loop time of 9.96911 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.124660884 -313.125858448 -313.125858448 Force two-norm initial, final = 0.645995 1.34057e-05 Force max component initial, final = 0.503563 1.11347e-05 Final line search alpha, max atom move = 1 1.11347e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8458 | 8.8458 | 8.8458 | 0.0 | 88.73 Neigh | 0.30877 | 0.30877 | 0.30877 | 0.0 | 3.10 Comm | 0.22083 | 0.22083 | 0.22083 | 0.0 | 2.22 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.01 Other | | 0.5923 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 61 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 : 124124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124124 -313.04534 -313.04534 193.05235 157.12089 -202.78988 624.82605 -313.04534 0 124200 -313.04784 -313.04784 10.974247 26.077365 7.1870578 -0.34167994 -313.04784 0 124300 -313.04787 -313.04787 0.3125707 0.91285844 2.9741832 -2.9493295 -313.04787 0 124400 -313.04787 -313.04787 0.47249619 -1.447882 1.5198098 1.3455607 -313.04787 0 124500 -313.04787 -313.04787 -0.045449748 0.065869101 -0.35847271 0.15625437 -313.04787 0 124600 -313.04787 -313.04787 -0.00078646536 -0.0088454588 0.0194188 -0.012932737 -313.04787 0 124619 -313.04787 -313.04787 0.0061404736 0.0069772817 0.0069589168 0.0044852224 -313.04787 0 Loop time of 8.47337 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.045335491 -313.047869298 -313.047869298 Force two-norm initial, final = 0.840601 1.90363e-05 Force max component initial, final = 0.757994 8.46593e-06 Final line search alpha, max atom move = 1 8.46593e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4662 | 7.4662 | 7.4662 | 0.0 | 88.11 Neigh | 0.34858 | 0.34858 | 0.34858 | 0.0 | 4.11 Comm | 0.13123 | 0.13123 | 0.13123 | 0.0 | 1.55 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.01 Other | | 0.5262 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124619 -312.94363 -312.94363 167.87719 44.873406 -219.63218 678.39036 -312.94363 0 124700 -312.94707 -312.94707 -17.463855 -38.806118 -11.223403 -2.3620449 -312.94707 0 124800 -312.94717 -312.94717 -2.5563492 -1.7721207 -1.4853103 -4.4116166 -312.94717 0 124900 -312.94718 -312.94718 0.87746764 -1.1394539 -2.843289 6.6151458 -312.94718 0 125000 -312.94718 -312.94718 0.74428775 1.0395969 0.90237401 0.29089238 -312.94718 0 125100 -312.94718 -312.94718 0.0011225347 -0.01551974 0.014083081 0.0048042632 -312.94718 0 125152 -312.94718 -312.94718 3.730598e-05 -7.7713345e-05 0.00022136137 -3.1730083e-05 -312.94718 0 Loop time of 9.49348 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.943630385 -312.947177363 -312.947177363 Force two-norm initial, final = 0.898824 1.0805e-06 Force max component initial, final = 0.823187 2.68715e-07 Final line search alpha, max atom move = 1 2.68715e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1655 | 8.1655 | 8.1655 | 0.0 | 86.01 Neigh | 0.68433 | 0.68433 | 0.68433 | 0.0 | 7.21 Comm | 0.17063 | 0.17063 | 0.17063 | 0.0 | 1.80 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.4717 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 132 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 : 125152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125152 -312.82423 -312.82423 177.87538 -73.08415 -196.66829 803.37859 -312.82423 0 125200 -312.82879 -312.82879 -8.2948756 -7.3464579 -3.8447933 -13.693376 -312.82879 0 125300 -312.82906 -312.82906 0.98539686 2.0061949 0.23413412 0.71586159 -312.82906 0 125400 -312.82907 -312.82907 1.3478068 1.9502166 -0.06821043 2.1614142 -312.82907 0 125500 -312.82907 -312.82907 0.042929576 -0.13364869 0.053846716 0.2085907 -312.82907 0 125600 -312.82907 -312.82907 0.0015781659 0.0015259676 0.0013327126 0.0018758176 -312.82907 0 125612 -312.82907 -312.82907 0.0032276949 0.0019819761 0.002760438 0.0049406708 -312.82907 0 Loop time of 8.01015 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.824233701 -312.829066553 -312.829066553 Force two-norm initial, final = 1.04595 7.32715e-06 Force max component initial, final = 0.975079 5.99526e-06 Final line search alpha, max atom move = 1 5.99526e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0823 | 7.0823 | 7.0823 | 0.0 | 88.42 Neigh | 0.3853 | 0.3853 | 0.3853 | 0.0 | 4.81 Comm | 0.12602 | 0.12602 | 0.12602 | 0.0 | 1.57 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.01 Other | | 0.4154 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 125612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125612 -312.69398 -312.69398 194.3923 -150.11537 -159.37447 892.66675 -312.69398 0 125700 -312.69969 -312.69969 -1.2811822 1.1161068 -3.3677662 -1.5918872 -312.69969 0 125800 -312.69973 -312.69973 0.4985486 1.3034197 0.92454406 -0.732318 -312.69973 0 125900 -312.69973 -312.69973 0.72849537 0.47455723 1.1081991 0.60272984 -312.69973 0 126000 -312.69973 -312.69973 -0.40978571 -0.60322332 -1.1777337 0.55159993 -312.69973 0 126100 -312.69973 -312.69973 0.011898244 0.037421836 0.082168388 -0.083895493 -312.69973 0 126177 -312.69973 -312.69973 -0.0068617998 -0.0066639834 -0.013525432 -0.00039598404 -312.69973 0 Loop time of 9.70494 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.693981549 -312.699733509 -312.699733509 Force two-norm initial, final = 1.15764 1.86542e-05 Force max component initial, final = 1.08373 1.64258e-05 Final line search alpha, max atom move = 1 1.64258e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6235 | 8.6235 | 8.6235 | 0.0 | 88.86 Neigh | 0.37432 | 0.37432 | 0.37432 | 0.0 | 3.86 Comm | 0.22936 | 0.22936 | 0.22936 | 0.0 | 2.36 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.017474 | 0.017474 | 0.017474 | 0.0 | 0.18 Other | | 0.4601 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 126177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126177 -312.55943 -312.55943 176.31551 -244.93375 -134.06396 907.94422 -312.55943 0 126200 -312.56482 -312.56482 -25.398248 -36.30393 12.442821 -52.333634 -312.56482 0 126300 -312.56534 -312.56534 13.070331 6.3743104 21.119715 11.716968 -312.56534 0 126400 -312.56535 -312.56535 0.79438025 0.72382062 -1.6584138 3.3177339 -312.56535 0 126500 -312.56536 -312.56536 -0.97032449 -1.8665545 -1.0207702 -0.023648768 -312.56536 0 126600 -312.56536 -312.56536 0.042182287 0.084258864 -0.60383921 0.64612721 -312.56536 0 126700 -312.56536 -312.56536 -0.19370723 -0.073048039 -0.33888474 -0.16918891 -312.56536 0 126800 -312.56536 -312.56536 0.0063822972 0.0048879756 0.11698547 -0.10272656 -312.56536 0 126900 -312.56536 -312.56536 0.0057639309 -0.0028714328 -0.0066753398 0.026838565 -312.56536 0 127000 -312.56536 -312.56536 -5.6007547e-06 0.0001292323 -0.00014248743 -3.5471328e-06 -312.56536 0 127100 -312.56536 -312.56536 -6.4563599e-09 -1.606776e-08 1.7096808e-10 -3.4722877e-09 -312.56536 0 127200 -312.56536 -312.56536 5.2794538e-09 6.7558619e-09 1.3155688e-08 -4.0731887e-09 -312.56536 0 127229 -312.56536 -312.56536 4.2116631e-09 7.452677e-09 3.2010724e-09 1.98124e-09 -312.56536 0 Loop time of 17.7744 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.559430865 -312.565355738 -312.565355738 Force two-norm initial, final = 1.19646 1.53978e-11 Force max component initial, final = 1.10259 9.05505e-12 Final line search alpha, max atom move = 1 9.05505e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.998 | 15.998 | 15.998 | 0.0 | 90.01 Neigh | 0.43753 | 0.43753 | 0.43753 | 0.0 | 2.46 Comm | 0.4135 | 0.4135 | 0.4135 | 0.0 | 2.33 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0021334 | 0.0021334 | 0.0021334 | 0.0 | 0.01 Other | | 0.923 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 127229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127229 -312.42622 -312.42622 177.52138 -275.62294 -103.31275 911.49982 -312.42622 0 127300 -312.43189 -312.43189 -0.38147262 -15.462925 3.7973687 10.521138 -312.43189 0 127400 -312.43199 -312.43199 1.0828244 -1.024557 2.349015 1.9240152 -312.43199 0 127500 -312.43199 -312.43199 0.17008668 -0.14916819 1.0115111 -0.35208283 -312.43199 0 127600 -312.43199 -312.43199 0.28818143 0.46084767 0.075700036 0.3279966 -312.43199 0 127700 -312.43199 -312.43199 -0.10804678 -0.33364172 0.0042671175 0.0052342578 -312.43199 0 127800 -312.43199 -312.43199 -0.042220862 -0.018018374 -0.085216498 -0.023427714 -312.43199 0 127900 -312.43199 -312.43199 -0.018657523 -0.054380286 -0.0033794685 0.001787186 -312.43199 0 128000 -312.43199 -312.43199 0.0011227383 0.0022860364 0.00071769043 0.00036448798 -312.43199 0 128014 -312.43199 -312.43199 0.0013962568 0.0023225924 0.0021104776 -0.00024429967 -312.43199 0 Loop time of 13.2568 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 = -312.426219247 -312.431989991 -312.431989991 Force two-norm initial, final = 1.20529 3.96485e-06 Force max component initial, final = 1.10721 2.82279e-06 Final line search alpha, max atom move = 1 2.82279e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.818 | 11.818 | 11.818 | 0.0 | 89.15 Neigh | 0.40022 | 0.40022 | 0.40022 | 0.0 | 3.02 Comm | 0.2853 | 0.2853 | 0.2853 | 0.0 | 2.15 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.01 Other | | 0.7513 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 128014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128014 -312.29983 -312.29983 171.25114 -284.39419 -77.254392 875.40199 -312.29983 0 128100 -312.30492 -312.30492 18.42073 16.849259 11.445621 26.967311 -312.30492 0 128200 -312.30499 -312.30499 2.0077121 5.0271055 -0.71862249 1.7146532 -312.30499 0 128300 -312.30499 -312.30499 -0.26481778 -1.5693049 -0.26483599 1.0396876 -312.30499 0 128400 -312.30499 -312.30499 0.0068300968 -0.027503143 0.069780668 -0.021787235 -312.30499 0 128500 -312.30499 -312.30499 0.0024261347 0.0033002561 -0.00026626302 0.004244411 -312.30499 0 128600 -312.30499 -312.30499 4.9297784e-05 0.00030709091 -0.00013312368 -2.6073881e-05 -312.30499 0 128700 -312.30499 -312.30499 2.5442856e-06 -8.7096075e-06 9.5077654e-06 6.834699e-06 -312.30499 0 128800 -312.30499 -312.30499 -3.2759374e-08 -1.715456e-08 -5.1670752e-08 -2.9452809e-08 -312.30499 0 128801 -312.30499 -312.30499 1.5795657e-08 -3.153496e-08 7.2199734e-08 6.7221967e-09 -312.30499 0 Loop time of 13.3576 on 1 procs for 787 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.299827347 -312.304994788 -312.304994788 Force two-norm initial, final = 1.16128 1.19119e-10 Force max component initial, final = 1.06367 8.77475e-11 Final line search alpha, max atom move = 1 8.77475e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.988 | 11.988 | 11.988 | 0.0 | 89.74 Neigh | 0.4087 | 0.4087 | 0.4087 | 0.0 | 3.06 Comm | 0.32279 | 0.32279 | 0.32279 | 0.0 | 2.42 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.16 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 0.616 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 128801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128801 -312.18512 -312.18512 210.88754 -209.21844 -32.91676 874.79782 -312.18512 0 128900 -312.19005 -312.19005 -1.8699196 -4.3180841 -0.8787163 -0.41295856 -312.19005 0 129000 -312.19009 -312.19009 0.22467263 0.25300847 0.09457425 0.32643515 -312.19009 0 129100 -312.19009 -312.19009 0.041582802 1.249278 0.19219176 -1.3167213 -312.19009 0 129200 -312.19009 -312.19009 0.68591741 0.22393781 0.91944881 0.91436562 -312.19009 0 129300 -312.19009 -312.19009 0.048557084 -0.059139287 0.068070234 0.1367403 -312.19009 0 129400 -312.19009 -312.19009 -0.066107439 -0.079359848 -0.017686165 -0.1012763 -312.19009 0 129500 -312.19009 -312.19009 -0.041919088 -0.077760789 -0.03735898 -0.010637493 -312.19009 0 129600 -312.19009 -312.19009 -3.4934307e-05 0.00037076655 -0.00058913404 0.00011356457 -312.19009 0 129700 -312.19009 -312.19009 1.1322916e-07 -2.3539279e-06 3.0480627e-06 -3.5444731e-07 -312.19009 0 129770 -312.19009 -312.19009 3.2420761e-09 -1.4962456e-08 1.732635e-09 2.2956049e-08 -312.19009 0 Loop time of 16.2848 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.18512272 -312.190090907 -312.190090907 Force two-norm initial, final = 1.12808 1.18747e-10 Force max component initial, final = 1.06324 2.79176e-11 Final line search alpha, max atom move = 1 2.79176e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.746 | 14.746 | 14.746 | 0.0 | 90.55 Neigh | 0.29007 | 0.29007 | 0.29007 | 0.0 | 1.78 Comm | 0.35125 | 0.35125 | 0.35125 | 0.0 | 2.16 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.038687 | 0.038687 | 0.038687 | 0.0 | 0.24 Other | | 0.8584 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 71 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 : 129770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129770 -312.0876 -312.0876 215.5799 -182.62786 28.385821 800.98174 -312.0876 0 129800 -312.09107 -312.09107 -20.878829 -8.0508135 30.874566 -85.46024 -312.09107 0 129900 -312.09138 -312.09138 -13.414219 0.21591423 -18.224287 -22.234284 -312.09138 0 130000 -312.09144 -312.09144 -0.59713327 -5.8853569 -5.4189137 9.5128707 -312.09144 0 130100 -312.09145 -312.09145 -1.4282624 -2.4904343 -1.8095536 0.015200591 -312.09145 0 130200 -312.09145 -312.09145 -1.7128435 -2.9137062 -0.20504671 -2.0197774 -312.09145 0 130300 -312.09145 -312.09145 -0.29190345 0.47418424 -0.069939118 -1.2799555 -312.09145 0 130400 -312.09145 -312.09145 0.094283715 0.15461541 0.10081724 0.027418497 -312.09145 0 130500 -312.09145 -312.09145 -0.0016485407 0.013492059 0.024146236 -0.042583917 -312.09145 0 130600 -312.09145 -312.09145 -3.4162906e-05 -0.00012958526 -1.4241706e-05 4.1338248e-05 -312.09145 0 130700 -312.09145 -312.09145 1.0571749e-09 -3.3158398e-08 1.7046868e-08 1.9283055e-08 -312.09145 0 130742 -312.09145 -312.09145 8.6870032e-09 2.1285602e-08 8.6235312e-09 -3.8481231e-09 -312.09145 0 Loop time of 16.891 on 1 procs for 972 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.087596901 -312.091448265 -312.091448265 Force two-norm initial, final = 1.02827 4.93551e-11 Force max component initial, final = 0.973888 2.58942e-11 Final line search alpha, max atom move = 1 2.58942e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.849 | 14.849 | 14.849 | 0.0 | 87.91 Neigh | 0.70082 | 0.70082 | 0.70082 | 0.0 | 4.15 Comm | 0.33437 | 0.33437 | 0.33437 | 0.0 | 1.98 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.13 Other | | 0.9835 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130742 -312.00774 -312.00774 138.13611 -208.70641 18.167126 604.94762 -312.00774 0 130800 -312.00999 -312.00999 -23.684138 -48.879013 -24.997006 2.823606 -312.00999 0 130900 -312.01004 -312.01004 0.73194681 1.0018389 0.78669378 0.40730777 -312.01004 0 131000 -312.01004 -312.01004 -0.19283253 -0.33376944 -0.06886192 -0.17586623 -312.01004 0 131100 -312.01004 -312.01004 -0.0030413772 0.064686315 -0.1023639 0.02855345 -312.01004 0 131200 -312.01004 -312.01004 0.00032943594 0.00016150499 0.00030461924 0.0005221836 -312.01004 0 131270 -312.01004 -312.01004 0.00015131844 0.00018904303 0.00014402212 0.00012089018 -312.01004 0 Loop time of 9.02482 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.007735438 -312.010036227 -312.010036227 Force two-norm initial, final = 0.802734 3.25355e-07 Force max component initial, final = 0.735819 2.3003e-07 Final line search alpha, max atom move = 1 2.3003e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9471 | 7.9471 | 7.9471 | 0.0 | 88.06 Neigh | 0.30555 | 0.30555 | 0.30555 | 0.0 | 3.39 Comm | 0.1699 | 0.1699 | 0.1699 | 0.0 | 1.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.01 Other | | 0.601 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 131270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131270 -311.94485 -311.94485 101.68329 -129.03873 -15.039426 449.12802 -311.94485 0 131300 -311.94606 -311.94606 -11.15534 -54.306559 10.265424 10.575115 -311.94606 0 131400 -311.94615 -311.94615 4.8309764 1.805871 5.8070326 6.8800256 -311.94615 0 131500 -311.94616 -311.94616 -0.45781066 -1.0353374 -1.2089351 0.87084054 -311.94616 0 131600 -311.94616 -311.94616 0.31287469 0.76897137 0.29428905 -0.12463633 -311.94616 0 131700 -311.94616 -311.94616 -0.021734335 -0.053981288 0.083257782 -0.094479499 -311.94616 0 131800 -311.94616 -311.94616 0.022652431 0.01187014 0.036804199 0.019282954 -311.94616 0 131834 -311.94616 -311.94616 -0.0019738509 -0.0049892892 0.01252932 -0.013461584 -311.94616 0 Loop time of 9.42886 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.944851552 -311.946155427 -311.946155427 Force two-norm initial, final = 0.588033 2.76046e-05 Force max component initial, final = 0.546419 1.63769e-05 Final line search alpha, max atom move = 1 1.63769e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5635 | 8.5635 | 8.5635 | 0.0 | 90.82 Neigh | 0.3036 | 0.3036 | 0.3036 | 0.0 | 3.22 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 1.20 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.4473 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 131834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131834 -311.90199 -311.90199 167.31366 30.549486 105.23105 366.16045 -311.90199 0 131900 -311.90278 -311.90278 6.2929396 -11.834703 3.3308008 27.382721 -311.90278 0 132000 -311.90279 -311.90279 0.56198344 0.3387288 1.0472862 0.29993527 -311.90279 0 132100 -311.90279 -311.90279 0.51783747 0.9716655 0.094430486 0.48741643 -311.90279 0 132200 -311.90279 -311.90279 -0.11049458 -0.17865407 -0.14258149 -0.010248188 -311.90279 0 132287 -311.90279 -311.90279 7.7793306e-05 0.00016682754 1.5085219e-05 5.146716e-05 -311.90279 0 Loop time of 7.66404 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.901992059 -311.902790322 -311.902790322 Force two-norm initial, final = 0.478508 7.7539e-07 Force max component initial, final = 0.445558 2.03052e-07 Final line search alpha, max atom move = 1 2.03052e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9531 | 6.9531 | 6.9531 | 0.0 | 90.72 Neigh | 0.20051 | 0.20051 | 0.20051 | 0.0 | 2.62 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 1.62 Output | 0.020528 | 0.020528 | 0.020528 | 0.0 | 0.27 Modify | 0.021314 | 0.021314 | 0.021314 | 0.0 | 0.28 Other | | 0.3445 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 52 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 : 132287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132287 -311.88017 -311.88017 43.995266 -71.037557 38.374988 164.64837 -311.88017 0 132300 -311.88035 -311.88035 -24.45573 -19.105493 3.7822537 -58.043951 -311.88035 0 132400 -311.88039 -311.88039 -0.94901614 3.3131168 -2.5151456 -3.6450196 -311.88039 0 132500 -311.88039 -311.88039 -0.46689094 -0.88887708 -0.46088081 -0.050914942 -311.88039 0 132600 -311.88039 -311.88039 -0.094899943 -0.058832198 -0.072103282 -0.15376435 -311.88039 0 132700 -311.88039 -311.88039 -2.0712276e-05 -0.00016836793 -0.00015104977 0.00025728087 -311.88039 0 132733 -311.88039 -311.88039 4.6967633e-06 -2.8554792e-05 -1.2368703e-05 5.5013785e-05 -311.88039 0 Loop time of 7.46466 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.88017033 -311.880393443 -311.880393443 Force two-norm initial, final = 0.230501 7.90349e-08 Force max component initial, final = 0.200402 6.69598e-08 Final line search alpha, max atom move = 1 6.69598e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8192 | 6.8192 | 6.8192 | 0.0 | 91.35 Neigh | 0.16536 | 0.16536 | 0.16536 | 0.0 | 2.22 Comm | 0.081949 | 0.081949 | 0.081949 | 0.0 | 1.10 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.01 Other | | 0.3971 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 132733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132733 -311.87867 -311.87867 -51.33993 -94.805508 -5.2168049 -53.997476 -311.87867 0 132800 -311.87869 -311.87869 2.6918302 3.7531256 0.35392532 3.9684397 -311.87869 0 132900 -311.87869 -311.87869 1.0554066 1.8119193 2.0420941 -0.68779345 -311.87869 0 133000 -311.87869 -311.87869 0.13536476 -0.07377777 0.050460212 0.42941184 -311.87869 0 133100 -311.87869 -311.87869 0.083917321 0.147444 0.27389013 -0.16958216 -311.87869 0 133200 -311.87869 -311.87869 0.0010420495 0.00094562853 0.0012922135 0.00088830659 -311.87869 0 133300 -311.87869 -311.87869 0.00017438105 0.00018871634 0.00012105375 0.00021337306 -311.87869 0 133390 -311.87869 -311.87869 -5.0038113e-08 -2.5995525e-08 -2.0994812e-07 8.5829311e-08 -311.87869 0 Loop time of 10.7529 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.878669469 -311.878692899 -311.878692899 Force two-norm initial, final = 0.133758 7.75889e-10 Force max component initial, final = 0.115401 2.55534e-10 Final line search alpha, max atom move = 1 2.55534e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8406 | 9.8406 | 9.8406 | 0.0 | 91.52 Neigh | 0.09364 | 0.09364 | 0.09364 | 0.0 | 0.87 Comm | 0.21305 | 0.21305 | 0.21305 | 0.0 | 1.98 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.20 Other | | 0.5837 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133390 -311.89742 -311.89742 -38.585413 15.967042 6.7424111 -138.46569 -311.89742 0 133400 -311.89751 -311.89751 -4.3676699 22.498066 -30.977986 -4.6230899 -311.89751 0 133500 -311.89754 -311.89754 2.3756024 -0.23851034 6.2248832 1.1404343 -311.89754 0 133600 -311.89754 -311.89754 -0.37725376 -0.59192876 -0.95979444 0.41996191 -311.89754 0 133700 -311.89754 -311.89754 0.045375065 0.0037589033 -0.063509405 0.1958757 -311.89754 0 133800 -311.89754 -311.89754 -0.063676476 -0.079836938 -0.03584773 -0.075344761 -311.89754 0 133900 -311.89754 -311.89754 -0.024788877 -0.034152428 -0.025603553 -0.01461065 -311.89754 0 134000 -311.89754 -311.89754 -0.065022743 -0.052340343 -0.075018481 -0.067709405 -311.89754 0 134100 -311.89754 -311.89754 0.051300346 0.049447459 0.046519992 0.057933588 -311.89754 0 134200 -311.89754 -311.89754 -5.4444352e-05 0.00017078832 0.00035767313 -0.0006917945 -311.89754 0 134300 -311.89754 -311.89754 -8.8418152e-07 -6.1579623e-07 -2.667258e-06 6.3050965e-07 -311.89754 0 134400 -311.89754 -311.89754 -3.7249651e-08 -7.1799064e-08 -9.1247128e-08 5.1297241e-08 -311.89754 0 134500 -311.89754 -311.89754 2.8308146e-08 5.4569363e-08 -3.8522911e-08 6.8877987e-08 -311.89754 0 134549 -311.89754 -311.89754 1.3162709e-08 4.1998806e-08 -5.2616528e-09 2.7509732e-09 -311.89754 0 Loop time of 19.05 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.897415418 -311.897543408 -311.897543408 Force two-norm initial, final = 0.176024 5.2973e-11 Force max component initial, final = 0.168534 5.11154e-11 Final line search alpha, max atom move = 1 5.11154e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.655 | 17.655 | 17.655 | 0.0 | 92.68 Neigh | 0.13221 | 0.13221 | 0.13221 | 0.0 | 0.69 Comm | 0.33699 | 0.33699 | 0.33699 | 0.0 | 1.77 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0023587 | 0.0023587 | 0.0023587 | 0.0 | 0.01 Other | | 0.9227 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134549 -311.93687 -311.93687 -107.04087 15.290397 -42.665961 -293.74706 -311.93687 0 134600 -311.9374 -311.9374 -6.4236296 -9.4644061 1.2697924 -11.076275 -311.9374 0 134700 -311.93744 -311.93744 -3.8671969 -3.6154726 -1.1177896 -6.8683284 -311.93744 0 134800 -311.93744 -311.93744 -0.7706527 0.3862589 -2.2190363 -0.47918074 -311.93744 0 134900 -311.93744 -311.93744 -0.19387544 -0.25726774 -0.23489912 -0.089459478 -311.93744 0 135000 -311.93744 -311.93744 -0.04715985 -0.080477088 -0.05101963 -0.0099828305 -311.93744 0 135100 -311.93744 -311.93744 -0.022263265 -0.036248353 0.0046395177 -0.035180961 -311.93744 0 135200 -311.93744 -311.93744 -0.00024256645 -0.00097204228 0.0024972179 -0.002252875 -311.93744 0 135300 -311.93744 -311.93744 -1.4456313e-08 7.4928089e-07 6.8886964e-07 -1.4815195e-06 -311.93744 0 135400 -311.93744 -311.93744 -1.1825077e-09 -1.4024603e-08 5.2290682e-09 5.2480115e-09 -311.93744 0 135413 -311.93744 -311.93744 -2.6871712e-10 -7.3169276e-09 3.5061042e-09 3.004672e-09 -311.93744 0 Loop time of 14.5656 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.936865982 -311.937440664 -311.937440664 Force two-norm initial, final = 0.374436 1.46888e-11 Force max component initial, final = 0.357512 8.9036e-12 Final line search alpha, max atom move = 1 8.9036e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 89.38 Neigh | 0.46504 | 0.46504 | 0.46504 | 0.0 | 3.19 Comm | 0.30161 | 0.30161 | 0.30161 | 0.0 | 2.07 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.01 Other | | 0.7784 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 135413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135413 -311.99736 -311.99736 -95.38728 100.2633 4.0550123 -390.48015 -311.99736 0 135500 -311.99844 -311.99844 -6.7693885 -6.0011769 -7.6364243 -6.6705643 -311.99844 0 135600 -311.99847 -311.99847 -0.48363607 -0.621266 -2.4699931 1.6403508 -311.99847 0 135700 -311.99847 -311.99847 1.2135531 -0.42192742 1.6993436 2.3632431 -311.99847 0 135800 -311.99847 -311.99847 0.055525159 0.18835093 -0.046220371 0.024444916 -311.99847 0 135900 -311.99847 -311.99847 -4.1708348e-06 -0.00027786878 0.00046336172 -0.00019800545 -311.99847 0 136000 -311.99847 -311.99847 1.0021454e-06 1.0080552e-06 9.4777817e-07 1.0506028e-06 -311.99847 0 136009 -311.99847 -311.99847 -4.9043631e-07 -1.2641556e-06 -5.3135266e-07 3.241993e-07 -311.99847 0 Loop time of 10.2485 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.99735571 -311.998466517 -311.998466517 Force two-norm initial, final = 0.509337 2.46077e-09 Force max component initial, final = 0.475161 1.53794e-09 Final line search alpha, max atom move = 1 1.53794e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1905 | 9.1905 | 9.1905 | 0.0 | 89.68 Neigh | 0.33553 | 0.33553 | 0.33553 | 0.0 | 3.27 Comm | 0.17444 | 0.17444 | 0.17444 | 0.0 | 1.70 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.01 Other | | 0.5467 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136009 -312.07573 -312.07573 -104.24466 189.3733 27.832967 -529.94025 -312.07573 0 136100 -312.07765 -312.07765 1.121466 7.6234065 8.6330894 -12.892098 -312.07765 0 136200 -312.07766 -312.07766 1.4001552 1.7517367 0.081301264 2.3674277 -312.07766 0 136300 -312.07766 -312.07766 0.25710116 0.5057737 -1.0242611 1.2897908 -312.07766 0 136400 -312.07766 -312.07766 0.030041156 0.023695866 0.018504188 0.047923413 -312.07766 0 136465 -312.07766 -312.07766 4.6762104e-05 -0.00085628045 0.00035421745 0.00064234932 -312.07766 0 Loop time of 7.77347 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.075731112 -312.077662219 -312.077662219 Force two-norm initial, final = 0.707712 2.83644e-06 Force max component initial, final = 0.644755 1.04146e-06 Final line search alpha, max atom move = 1 1.04146e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9307 | 6.9307 | 6.9307 | 0.0 | 89.16 Neigh | 0.21297 | 0.21297 | 0.21297 | 0.0 | 2.74 Comm | 0.087784 | 0.087784 | 0.087784 | 0.0 | 1.13 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.021355 | 0.021355 | 0.021355 | 0.0 | 0.27 Other | | 0.5205 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 136465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136465 -312.17012 -312.17012 -122.83606 225.41041 41.079879 -634.99848 -312.17012 0 136500 -312.17272 -312.17272 -47.28355 -42.828077 -121.76479 22.742218 -312.17272 0 136600 -312.17297 -312.17297 1.0247812 8.3605172 -6.4623181 1.1761445 -312.17297 0 136700 -312.17297 -312.17297 -0.34171155 0.30171543 -1.368237 0.041386959 -312.17297 0 136800 -312.17297 -312.17297 -0.42635405 -0.43899003 -0.93164915 0.091577022 -312.17297 0 136900 -312.17297 -312.17297 0.15904807 0.26052349 0.054606949 0.16201379 -312.17297 0 137000 -312.17297 -312.17297 -0.02642201 0.021153064 -0.16517599 0.064756895 -312.17297 0 137079 -312.17297 -312.17297 0.00074351619 -0.0032610774 -0.024250634 0.02974226 -312.17297 0 Loop time of 10.5663 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.170119459 -312.17297357 -312.17297357 Force two-norm initial, final = 0.848193 4.8277e-05 Force max component initial, final = 0.772425 3.61825e-05 Final line search alpha, max atom move = 1 3.61825e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.448 | 9.448 | 9.448 | 0.0 | 89.42 Neigh | 0.42843 | 0.42843 | 0.42843 | 0.0 | 4.05 Comm | 0.17951 | 0.17951 | 0.17951 | 0.0 | 1.70 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.01 Other | | 0.5088 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 137079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137079 -312.279 -312.279 -125.96047 244.14935 72.333369 -694.36412 -312.279 0 137100 -312.28206 -312.28206 39.873003 19.956469 144.76371 -45.101173 -312.28206 0 137200 -312.28275 -312.28275 4.6114593 6.1304755 8.8604727 -1.1565703 -312.28275 0 137300 -312.28281 -312.28281 -0.4533449 2.2363845 -3.8166876 0.22026844 -312.28281 0 137400 -312.28281 -312.28281 -2.1753879 0.67602056 -3.7159099 -3.4862745 -312.28281 0 137500 -312.28281 -312.28281 -0.00069604107 -0.066117995 -0.18477131 0.24880118 -312.28281 0 137600 -312.28281 -312.28281 -0.013227121 -0.015841211 -0.014814399 -0.0090257549 -312.28281 0 137700 -312.28281 -312.28281 -0.00078384284 0.0013847366 -0.0027551293 -0.00098113576 -312.28281 0 137747 -312.28281 -312.28281 -2.6348797e-06 3.7486215e-05 -1.1752131e-05 -3.3638724e-05 -312.28281 0 Loop time of 11.7409 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.279002044 -312.282812386 -312.282812386 Force two-norm initial, final = 0.931506 4.52124e-07 Force max component initial, final = 0.844432 1.3225e-07 Final line search alpha, max atom move = 1 1.3225e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.305 | 10.305 | 10.305 | 0.0 | 87.77 Neigh | 0.65367 | 0.65367 | 0.65367 | 0.0 | 5.57 Comm | 0.29627 | 0.29627 | 0.29627 | 0.0 | 2.52 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.01 Other | | 0.4846 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 137747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137747 -312.39983 -312.39983 -125.28896 268.52594 113.01305 -757.40586 -312.39983 0 137800 -312.40406 -312.40406 -4.1449489 -46.854138 1.6425107 32.776781 -312.40406 0 137900 -312.40445 -312.40445 -3.931518 -1.2196034 2.3499476 -12.924898 -312.40445 0 138000 -312.40447 -312.40447 1.0726497 0.52949599 1.9290448 0.75940844 -312.40447 0 138100 -312.40447 -312.40447 -0.15138367 0.76223879 -0.43128516 -0.78510465 -312.40447 0 138200 -312.40447 -312.40447 -0.35288878 -0.32139593 -0.56592007 -0.17135033 -312.40447 0 138300 -312.40447 -312.40447 0.0045811297 0.48118947 -0.023627708 -0.44381837 -312.40447 0 138400 -312.40447 -312.40447 -0.010436628 0.0078758451 -0.0010901087 -0.038095621 -312.40447 0 138500 -312.40447 -312.40447 -0.0059429884 -0.025569867 -0.038550894 0.046291796 -312.40447 0 138600 -312.40447 -312.40447 -3.5937379e-05 -0.00013443825 -0.00012381427 0.00015044039 -312.40447 0 138700 -312.40447 -312.40447 9.5315193e-08 1.4370669e-07 6.5528776e-08 7.6710113e-08 -312.40447 0 138800 -312.40447 -312.40447 7.2980311e-09 5.7877793e-09 9.5968301e-09 6.509484e-09 -312.40447 0 138843 -312.40447 -312.40447 3.5976644e-09 7.0466073e-09 -2.526006e-09 6.272392e-09 -312.40447 0 Loop time of 18.6404 on 1 procs for 1096 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.399830115 -312.404466937 -312.404466937 Force two-norm initial, final = 1.02181 1.31725e-11 Force max component initial, final = 0.920813 8.56206e-12 Final line search alpha, max atom move = 1 8.56206e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.775 | 16.775 | 16.775 | 0.0 | 89.99 Neigh | 0.61163 | 0.61163 | 0.61163 | 0.0 | 3.28 Comm | 0.27556 | 0.27556 | 0.27556 | 0.0 | 1.48 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0022526 | 0.0022526 | 0.0022526 | 0.0 | 0.01 Other | | 0.9758 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 125 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 : 138843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138843 -312.52908 -312.52908 -146.91218 263.50153 129.34112 -833.57919 -312.52908 0 138900 -312.53403 -312.53403 61.627044 120.25665 71.883462 -7.2589809 -312.53403 0 139000 -312.53447 -312.53447 0.21826507 -1.532447 0.13741955 2.0498227 -312.53447 0 139100 -312.53447 -312.53447 0.066081711 -0.13609065 -0.16926599 0.50360178 -312.53447 0 139200 -312.53447 -312.53447 -0.009666204 -0.034164621 0.037624885 -0.032458877 -312.53447 0 139300 -312.53447 -312.53447 0.0027256536 0.03380608 -0.01200538 -0.013623739 -312.53447 0 139400 -312.53447 -312.53447 0.0052874396 0.0093281747 -0.0047332342 0.011267378 -312.53447 0 139500 -312.53447 -312.53447 -8.1319445e-05 -5.7590288e-05 -0.00031384611 0.00012747807 -312.53447 0 139600 -312.53447 -312.53447 -7.3904224e-07 -1.154359e-05 -1.2958499e-05 2.2284963e-05 -312.53447 0 139657 -312.53447 -312.53447 -3.5521867e-08 -4.3364594e-08 3.3106028e-08 -9.6307035e-08 -312.53447 0 Loop time of 13.8555 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.529080495 -312.534468711 -312.534468711 Force two-norm initial, final = 1.1106 1.45755e-10 Force max component initial, final = 1.01309 1.17071e-10 Final line search alpha, max atom move = 1 1.17071e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.41 | 12.41 | 12.41 | 0.0 | 89.56 Neigh | 0.47433 | 0.47433 | 0.47433 | 0.0 | 3.42 Comm | 0.2223 | 0.2223 | 0.2223 | 0.0 | 1.60 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.01 Other | | 0.7474 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 92 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 : 139657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139657 -312.66166 -312.66166 -161.89843 231.79956 118.10335 -835.5982 -312.66166 0 139700 -312.66662 -312.66662 25.847153 -45.338167 63.549763 59.329863 -312.66662 0 139800 -312.66715 -312.66715 1.4601922 3.7108659 -6.0792164 6.7489272 -312.66715 0 139900 -312.66716 -312.66716 -1.0393216 -0.19031838 -2.8276756 -0.099970771 -312.66716 0 140000 -312.66716 -312.66716 1.2360652 2.2427863 -0.24713544 1.7125447 -312.66716 0 140100 -312.66717 -312.66717 0.28403566 0.41848384 0.29168552 0.14193763 -312.66717 0 140200 -312.66717 -312.66717 0.0085499178 -0.021335248 -0.050579284 0.097564284 -312.66717 0 140298 -312.66717 -312.66717 0.0066663927 -0.01837768 -0.017107427 0.055484285 -312.66717 0 Loop time of 11.113 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.661658592 -312.667165429 -312.667165429 Force two-norm initial, final = 1.10218 8.32233e-05 Force max component initial, final = 1.01524 6.74282e-05 Final line search alpha, max atom move = 1 6.74282e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.057 | 10.057 | 10.057 | 0.0 | 90.50 Neigh | 0.39205 | 0.39205 | 0.39205 | 0.0 | 3.53 Comm | 0.19779 | 0.19779 | 0.19779 | 0.0 | 1.78 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.01 Other | | 0.4645 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 140298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140298 -312.79062 -312.79062 -154.94388 186.49262 149.03132 -800.35557 -312.79062 0 140300 -312.79103 -312.79103 -164.61791 -241.72846 -232.44463 -19.68064 -312.79103 0 140400 -312.79601 -312.79601 -13.982551 -13.968823 22.19395 -50.172779 -312.79601 0 140500 -312.79615 -312.79615 -2.5391284 -4.7200732 0.26054816 -3.1578601 -312.79615 0 140600 -312.79615 -312.79615 -1.4888596 -2.5782788 3.0760155 -4.9643153 -312.79615 0 140700 -312.79616 -312.79616 0.19697822 0.32568838 0.80083399 -0.5355877 -312.79616 0 140800 -312.79616 -312.79616 0.28213384 0.083234 0.21705332 0.54611421 -312.79616 0 140899 -312.79616 -312.79616 -0.0013015125 -0.00027979962 0.0094668457 -0.013091583 -312.79616 0 Loop time of 10.6274 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.790619775 -312.796155554 -312.796155554 Force two-norm initial, final = 1.05286 2.51175e-05 Force max component initial, final = 0.972154 1.59058e-05 Final line search alpha, max atom move = 1 1.59058e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1519 | 9.1519 | 9.1519 | 0.0 | 86.12 Neigh | 0.6302 | 0.6302 | 0.6302 | 0.0 | 5.93 Comm | 0.17438 | 0.17438 | 0.17438 | 0.0 | 1.64 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.20 Other | | 0.6492 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 141 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 : 140899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140899 -312.90981 -312.90981 -140.29925 121.79473 185.22192 -727.91442 -312.90981 0 140900 -312.91012 -312.91012 77.884009 95.882169 89.024133 48.745726 -312.91012 0 141000 -312.91504 -312.91504 1.976882 -1.8508128 -18.73296 26.514419 -312.91504 0 141100 -312.91507 -312.91507 0.8937816 1.5266108 0.49726425 0.65746973 -312.91507 0 141200 -312.91507 -312.91507 -2.6430248 -4.6526575 -2.1278809 -1.1485362 -312.91507 0 141300 -312.91507 -312.91507 0.011716363 -0.0070544113 0.075813753 -0.033610253 -312.91507 0 141400 -312.91507 -312.91507 -0.036620895 -0.035490841 -0.0040234012 -0.070348443 -312.91507 0 141500 -312.91507 -312.91507 -0.0018074865 -0.0015132658 -0.0022368734 -0.0016723201 -312.91507 0 141600 -312.91507 -312.91507 -0.00041154779 -0.00034655228 -0.0002250454 -0.0006630457 -312.91507 0 141700 -312.91507 -312.91507 4.7326823e-09 4.3782397e-09 4.0282836e-09 5.7915237e-09 -312.91507 0 141799 -312.91507 -312.91507 1.1458324e-09 1.8177007e-09 6.0708536e-09 -4.4510572e-09 -312.91507 0 Loop time of 15.2668 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.909811604 -312.915072277 -312.915072277 Force two-norm initial, final = 0.959873 1.0106e-11 Force max component initial, final = 0.883891 7.36843e-12 Final line search alpha, max atom move = 1 7.36843e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.706 | 13.706 | 13.706 | 0.0 | 89.78 Neigh | 0.4487 | 0.4487 | 0.4487 | 0.0 | 2.94 Comm | 0.26344 | 0.26344 | 0.26344 | 0.0 | 1.73 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.01 Other | | 0.8461 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 141799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141799 -313.01436 -313.01436 -121.57368 39.366031 222.87536 -626.96244 -313.01436 0 141800 -313.01458 -313.01458 93.092734 68.838595 103.37982 107.05978 -313.01458 0 141900 -313.01795 -313.01795 2.0304479 17.330181 -17.980056 6.7412194 -313.01795 0 142000 -313.01808 -313.01808 0.038614439 6.1768201 -4.6681385 -1.3928383 -313.01808 0 142100 -313.01808 -313.01808 -0.25049073 -0.77283378 0.081755508 -0.060393922 -313.01808 0 142200 -313.01808 -313.01808 -0.11159972 -0.58467266 -0.39561133 0.64548482 -313.01808 0 142300 -313.01808 -313.01808 -0.12996357 -0.055272472 -0.092395817 -0.24222243 -313.01808 0 142400 -313.01808 -313.01808 -0.0064879297 -0.0037847461 0.0058927836 -0.021571827 -313.01808 0 142474 -313.01808 -313.01808 0.022034022 -0.0056872161 0.028871924 0.042917359 -313.01808 0 Loop time of 11.7592 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.014355452 -313.018078631 -313.018078631 Force two-norm initial, final = 0.839998 6.36818e-05 Force max component initial, final = 0.761028 5.21062e-05 Final line search alpha, max atom move = 1 5.21062e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.245 | 10.245 | 10.245 | 0.0 | 87.13 Neigh | 0.59379 | 0.59379 | 0.59379 | 0.0 | 5.05 Comm | 0.25757 | 0.25757 | 0.25757 | 0.0 | 2.19 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.19 Other | | 0.6404 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142474 -313.09803 -313.09803 -138.80571 -113.97848 234.78804 -537.2267 -313.09803 0 142500 -313.09997 -313.09997 -41.515241 -74.46357 -80.848431 30.766277 -313.09997 0 142600 -313.10042 -313.10042 -4.580048 -11.011986 -0.18566527 -2.5424923 -313.10042 0 142700 -313.10043 -313.10043 0.3473254 -2.8231631 2.0286551 1.8364843 -313.10043 0 142800 -313.10043 -313.10043 -0.50323904 -2.241184 0.1081246 0.62334225 -313.10043 0 142900 -313.10043 -313.10043 0.0087490917 0.17285891 -0.59376317 0.44715153 -313.10043 0 143000 -313.10043 -313.10043 -0.017289565 -0.11807152 -0.15550738 0.22171021 -313.10043 0 143100 -313.10043 -313.10043 0.004362651 -0.00399233 -0.00029339941 0.017373683 -313.10043 0 143167 -313.10043 -313.10043 8.5452475e-05 0.00076134964 0.00089690687 -0.0014018991 -313.10043 0 Loop time of 11.8533 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.098028939 -313.100428393 -313.100428393 Force two-norm initial, final = 0.747117 4.45209e-06 Force max component initial, final = 0.651902 1.70135e-06 Final line search alpha, max atom move = 1 1.70135e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.41 | 10.41 | 10.41 | 0.0 | 87.83 Neigh | 0.48571 | 0.48571 | 0.48571 | 0.0 | 4.10 Comm | 0.21542 | 0.21542 | 0.21542 | 0.0 | 1.82 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.01 Other | | 0.7403 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 81 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 : 143167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143167 -313.15514 -313.15514 -148.17783 -196.80404 221.21042 -468.93987 -313.15514 0 143200 -313.15642 -313.15642 -21.031469 -9.2879795 -40.162835 -13.643592 -313.15642 0 143300 -313.15662 -313.15662 -1.4641087 -3.1083632 1.0366406 -2.3206034 -313.15662 0 143400 -313.15662 -313.15662 1.3678074 -5.3473466 6.3088274 3.1419414 -313.15662 0 143500 -313.15662 -313.15662 0.45952827 -0.27616778 -1.4925761 3.1473287 -313.15662 0 143600 -313.15662 -313.15662 0.077106914 -1.12069 1.5064427 -0.15443193 -313.15662 0 143700 -313.15662 -313.15662 0.040996312 -0.060965867 -0.018961633 0.20291644 -313.15662 0 143800 -313.15662 -313.15662 -0.012271117 -0.026242925 -0.022357388 0.011786961 -313.15662 0 143900 -313.15662 -313.15662 -0.0055797931 0.033782692 -0.041466645 -0.0090554257 -313.15662 0 143920 -313.15662 -313.15662 -0.01380372 -0.0094332496 0.0078150217 -0.039792934 -313.15662 0 Loop time of 12.7907 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.155144095 -313.15662297 -313.15662297 Force two-norm initial, final = 0.685314 5.08996e-05 Force max component initial, final = 0.568897 4.8279e-05 Final line search alpha, max atom move = 1 4.8279e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.757 | 11.757 | 11.757 | 0.0 | 91.92 Neigh | 0.23974 | 0.23974 | 0.23974 | 0.0 | 1.87 Comm | 0.23721 | 0.23721 | 0.23721 | 0.0 | 1.85 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.01 Other | | 0.5552 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 143920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143920 -313.18451 -313.18451 -88.527588 -317.73599 257.85136 -205.69813 -313.18451 0 144000 -313.18494 -313.18494 -6.5210119 -12.942044 5.1156892 -11.736681 -313.18494 0 144100 -313.18495 -313.18495 2.0260485 3.8587885 0.34399749 1.8753597 -313.18495 0 144200 -313.18496 -313.18496 0.50925564 2.0201638 0.93500209 -1.427399 -313.18496 0 144300 -313.18496 -313.18496 -0.18337841 -0.12368495 -0.015785165 -0.41066511 -313.18496 0 144400 -313.18496 -313.18496 -0.048512103 -0.024510225 -0.027724872 -0.093301211 -313.18496 0 144500 -313.18496 -313.18496 0.046798727 0.0093206204 0.013513141 0.11756242 -313.18496 0 144560 -313.18496 -313.18496 -0.0030482762 -0.0032298092 -0.004070765 -0.0018442544 -313.18496 0 Loop time of 11.0131 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.184509972 -313.184957878 -313.184957878 Force two-norm initial, final = 0.559714 9.33471e-06 Force max component initial, final = 0.385372 4.93528e-06 Final line search alpha, max atom move = 1 4.93528e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8331 | 9.8331 | 9.8331 | 0.0 | 89.29 Neigh | 0.35984 | 0.35984 | 0.35984 | 0.0 | 3.27 Comm | 0.18788 | 0.18788 | 0.18788 | 0.0 | 1.71 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.20 Other | | 0.6103 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 144560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144560 -313.18717 -313.18717 -3.3472374 -319.69586 321.08486 -11.430705 -313.18717 0 144600 -313.18731 -313.18731 -0.16595249 -0.58614814 0.99433968 -0.90604901 -313.18731 0 144700 -313.18731 -313.18731 -0.25282939 -0.63624716 -1.1009991 0.97875811 -313.18731 0 144800 -313.18732 -313.18732 0.022174611 -0.20753346 0.028531347 0.24552595 -313.18732 0 144900 -313.18732 -313.18732 -0.0003642641 0.0061967295 -0.0014656703 -0.0058238515 -313.18732 0 145000 -313.18732 -313.18732 1.5069645e-05 2.4040832e-05 -1.1746434e-05 3.2914535e-05 -313.18732 0 145100 -313.18732 -313.18732 2.7497772e-08 5.5725191e-07 -8.3412474e-07 3.5936614e-07 -313.18732 0 145200 -313.18732 -313.18732 -2.5287985e-08 -5.605628e-08 1.8128497e-08 -3.7936171e-08 -313.18732 0 145256 -313.18732 -313.18732 -7.9981238e-09 -3.6903281e-09 -1.5422955e-08 -4.8810887e-09 -313.18732 0 Loop time of 11.6086 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.18717247 -313.187315051 -313.187315051 Force two-norm initial, final = 0.549877 2.57964e-11 Force max component initial, final = 0.389387 1.86976e-11 Final line search alpha, max atom move = 1 1.86976e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 93.33 Neigh | 0.008719 | 0.008719 | 0.008719 | 0.0 | 0.08 Comm | 0.16603 | 0.16603 | 0.16603 | 0.0 | 1.43 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.01 Other | | 0.598 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145256 -313.16005 -313.16005 61.418242 -1.593664 17.049911 168.79848 -313.16005 0 145300 -313.16028 -313.16028 -17.896433 -24.561104 -20.207265 -8.920929 -313.16028 0 145400 -313.16029 -313.16029 0.052196762 0.09996155 0.37160747 -0.31497873 -313.16029 0 145500 -313.16029 -313.16029 0.01530935 0.048945227 0.017079885 -0.020097063 -313.16029 0 145600 -313.16029 -313.16029 0.024954705 0.0076076328 0.022378906 0.044877574 -313.16029 0 145700 -313.16029 -313.16029 2.2435783e-06 1.768258e-05 2.2758903e-06 -1.3227735e-05 -313.16029 0 145800 -313.16029 -313.16029 1.1725895e-07 2.6087602e-07 2.24447e-07 -1.3354617e-07 -313.16029 0 145897 -313.16029 -313.16029 2.9972076e-10 -3.1832465e-10 -2.5250608e-09 3.7425477e-09 -313.16029 0 Loop time of 10.8144 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.160052824 -313.160290927 -313.160290927 Force two-norm initial, final = 0.214468 7.43484e-12 Force max component initial, final = 0.204705 4.53854e-12 Final line search alpha, max atom move = 1 4.53854e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8243 | 9.8243 | 9.8243 | 0.0 | 90.84 Neigh | 0.14842 | 0.14842 | 0.14842 | 0.0 | 1.37 Comm | 0.23455 | 0.23455 | 0.23455 | 0.0 | 2.17 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.01 Other | | 0.6057 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145897 -313.13467 -313.13467 45.262202 -330.11553 308.51005 157.39209 -313.13467 0 145900 -313.13481 -313.13481 -2.5506207 -50.140752 -18.922423 61.411313 -313.13481 0 146000 -313.135 -313.135 -2.5927765 -1.4333273 -1.24811 -5.0968921 -313.135 0 146100 -313.13501 -313.13501 0.1605528 -0.75637423 0.62656356 0.61146907 -313.13501 0 146200 -313.13501 -313.13501 -0.43004166 -0.011538222 -0.84517581 -0.43341096 -313.13501 0 146300 -313.13501 -313.13501 -0.035846141 -0.051900808 -0.052905754 -0.0027318602 -313.13501 0 146400 -313.13501 -313.13501 -0.054108739 -0.083412985 -0.024655108 -0.054258125 -313.13501 0 146500 -313.13501 -313.13501 -0.021361614 0.032150766 -0.049375696 -0.046859912 -313.13501 0 146543 -313.13501 -313.13501 0.0065129237 -0.00031427905 0.0096900565 0.010162994 -313.13501 0 Loop time of 10.858 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.134665874 -313.135006124 -313.135006124 Force two-norm initial, final = 0.583185 2.06657e-05 Force max component initial, final = 0.40037 1.23253e-05 Final line search alpha, max atom move = 1 1.23253e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.017 | 10.017 | 10.017 | 0.0 | 92.26 Neigh | 0.19734 | 0.19734 | 0.19734 | 0.0 | 1.82 Comm | 0.15784 | 0.15784 | 0.15784 | 0.0 | 1.45 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.01 Other | | 0.4841 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 146543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146543 -313.09566 -313.09566 88.832956 -302.61253 295.80174 273.30966 -313.09566 0 146600 -313.09631 -313.09631 2.479681 0.29955346 -8.0181623 15.157652 -313.09631 0 146700 -313.09633 -313.09633 -2.1294763 -2.8826221 -3.0759677 -0.42983902 -313.09633 0 146800 -313.09633 -313.09633 0.39074956 0.13845103 0.0047873551 1.0290103 -313.09633 0 146900 -313.09633 -313.09633 0.0025676236 0.0078177276 0.0031542485 -0.0032691053 -313.09633 0 147000 -313.09633 -313.09633 0.0015621151 -0.033993619 0.026473753 0.012206211 -313.09633 0 147009 -313.09633 -313.09633 -0.013676793 0.0076471557 0.0044402988 -0.053117833 -313.09633 0 Loop time of 7.98746 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.095658886 -313.096326643 -313.096326643 Force two-norm initial, final = 0.6177 6.55338e-05 Force max component initial, final = 0.367036 6.44228e-05 Final line search alpha, max atom move = 1 6.44228e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1117 | 7.1117 | 7.1117 | 0.0 | 89.04 Neigh | 0.3006 | 0.3006 | 0.3006 | 0.0 | 3.76 Comm | 0.12078 | 0.12078 | 0.12078 | 0.0 | 1.51 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.021399 | 0.021399 | 0.021399 | 0.0 | 0.27 Other | | 0.4328 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 147009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147009 -313.05086 -313.05086 162.99065 -227.62358 273.35306 443.24247 -313.05086 0 147100 -313.052 -313.052 2.7044075 28.94987 -9.6415639 -11.195084 -313.052 0 147200 -313.05201 -313.05201 -0.31623324 0.033616661 -0.026798396 -0.95551799 -313.05201 0 147300 -313.05201 -313.05201 -0.55228721 -0.76908288 -0.46288584 -0.42489293 -313.05201 0 147400 -313.05201 -313.05201 0.011944491 -0.25395929 0.47980904 -0.19001628 -313.05201 0 147500 -313.05201 -313.05201 0.3013987 0.28538693 0.40037437 0.21843479 -313.05201 0 147600 -313.05201 -313.05201 -0.20764512 -0.44069982 -0.29649228 0.11425674 -313.05201 0 147700 -313.05201 -313.05201 -0.023296162 0.035747995 0.01252457 -0.11816105 -313.05201 0 147800 -313.05201 -313.05201 2.6031023e-05 -0.00028815496 0.00040886513 -4.2617102e-05 -313.05201 0 147900 -313.05201 -313.05201 9.5605567e-07 -3.5682932e-07 -3.0421293e-06 6.2671256e-06 -313.05201 0 148000 -313.05201 -313.05201 1.5784897e-08 -4.3370571e-08 5.6689224e-09 8.505634e-08 -313.05201 0 148042 -313.05201 -313.05201 2.5482448e-09 4.6272546e-09 7.8118046e-10 2.2362993e-09 -313.05201 0 Loop time of 17.2058 on 1 procs for 1033 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.0508591 -313.05201281 -313.05201281 Force two-norm initial, final = 0.698635 9.16144e-12 Force max component initial, final = 0.537669 5.61565e-12 Final line search alpha, max atom move = 1 5.61565e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 90.23 Neigh | 0.30152 | 0.30152 | 0.30152 | 0.0 | 1.75 Comm | 0.39731 | 0.39731 | 0.39731 | 0.0 | 2.31 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.022365 | 0.022365 | 0.022365 | 0.0 | 0.13 Other | | 0.9593 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148042 -313.00746 -313.00746 66.720534 -309.9873 225.39312 284.75578 -313.00746 0 148100 -313.00831 -313.00831 -10.478883 -28.722507 -4.1531451 1.4390028 -313.00831 0 148200 -313.00838 -313.00838 1.1186937 -2.452441 2.8200666 2.9884555 -313.00838 0 148300 -313.00839 -313.00839 -0.31997733 1.2822732 -0.55917608 -1.6830291 -313.00839 0 148400 -313.00839 -313.00839 -0.037347209 0.50345802 -0.35299102 -0.26250863 -313.00839 0 148500 -313.00839 -313.00839 0.067875067 0.13268251 0.10612726 -0.035184573 -313.00839 0 148600 -313.00839 -313.00839 0.24240192 0.23729494 0.12710784 0.36280299 -313.00839 0 148700 -313.00839 -313.00839 0.0028405461 -0.013003723 0.014294611 0.0072307504 -313.00839 0 148787 -313.00839 -313.00839 0.00043957155 0.0022088353 -0.0014573019 0.0005671813 -313.00839 0 Loop time of 12.8082 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.007464965 -313.008388953 -313.008388953 Force two-norm initial, final = 0.588582 3.37511e-06 Force max component initial, final = 0.376108 2.68113e-06 Final line search alpha, max atom move = 1 2.68113e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.313 | 11.313 | 11.313 | 0.0 | 88.33 Neigh | 0.43531 | 0.43531 | 0.43531 | 0.0 | 3.40 Comm | 0.2561 | 0.2561 | 0.2561 | 0.0 | 2.00 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.01 Other | | 0.8018 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 99 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 : 148787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148787 -312.96985 -312.96985 58.45363 -317.86127 177.99024 315.23192 -312.96985 0 148800 -312.97043 -312.97043 31.605189 21.874226 89.788383 -16.847042 -312.97043 0 148900 -312.97055 -312.97055 5.0542624 4.4459383 6.6275729 4.089276 -312.97055 0 149000 -312.97055 -312.97055 0.012185044 -0.34588798 0.60925819 -0.22681509 -312.97055 0 149100 -312.97055 -312.97055 -0.15705889 -0.33689925 -0.20801982 0.0737424 -312.97055 0 149200 -312.97055 -312.97055 0.0025858743 0.003496515 0.0019303127 0.0023307952 -312.97055 0 149300 -312.97055 -312.97055 7.0995908e-06 3.8687118e-05 2.1944754e-05 -3.9333099e-05 -312.97055 0 149400 -312.97055 -312.97055 3.1269102e-08 4.0544463e-08 3.9283338e-08 1.3979504e-08 -312.97055 0 149500 -312.97055 -312.97055 1.2377745e-08 6.3243311e-09 3.6302866e-09 2.7178619e-08 -312.97055 0 149555 -312.97055 -312.97055 -4.9109113e-09 -1.0914661e-08 6.3800328e-10 -4.4560759e-09 -312.97055 0 Loop time of 12.8632 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.969853714 -312.970554347 -312.970554347 Force two-norm initial, final = 0.591936 1.47668e-11 Force max component initial, final = 0.385717 1.32495e-11 Final line search alpha, max atom move = 1 1.32495e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.915 | 11.915 | 11.915 | 0.0 | 92.63 Neigh | 0.21687 | 0.21687 | 0.21687 | 0.0 | 1.69 Comm | 0.15957 | 0.15957 | 0.15957 | 0.0 | 1.24 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.17 Other | | 0.5494 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 44 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 : 149555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149555 -312.94057 -312.94057 75.212465 -196.88888 131.0933 291.43297 -312.94057 0 149600 -312.94105 -312.94105 -23.93612 -21.342215 10.7536 -61.219744 -312.94105 0 149700 -312.94109 -312.94109 -1.0316177 -0.34856947 0.70331935 -3.4496029 -312.94109 0 149800 -312.9411 -312.9411 0.41461263 4.4444223 -1.0223379 -2.1782465 -312.9411 0 149900 -312.9411 -312.9411 0.10405316 1.3971633 0.36558526 -1.4505891 -312.9411 0 150000 -312.9411 -312.9411 0.72865111 1.3807218 0.66784953 0.13738203 -312.9411 0 150100 -312.9411 -312.9411 0.055093726 0.10623408 0.015993709 0.043053387 -312.9411 0 150165 -312.9411 -312.9411 0.0040495524 0.0056532522 0.0077733288 -0.0012779239 -312.9411 0 Loop time of 10.2254 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 = -312.940570833 -312.94109826 -312.94109826 Force two-norm initial, final = 0.461952 1.20602e-05 Force max component initial, final = 0.353676 9.43377e-06 Final line search alpha, max atom move = 1 9.43377e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1904 | 9.1904 | 9.1904 | 0.0 | 89.88 Neigh | 0.19473 | 0.19473 | 0.19473 | 0.0 | 1.90 Comm | 0.31065 | 0.31065 | 0.31065 | 0.0 | 3.04 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.01 Other | | 0.5281 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 42 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 : 150165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150165 -312.92222 -312.92222 48.602611 -130.79979 90.925845 185.68178 -312.92222 0 150200 -312.9224 -312.9224 -0.90150643 8.403313 4.0911292 -15.198961 -312.9224 0 150300 -312.92242 -312.92242 -2.014569 -0.28052036 -2.3059265 -3.45726 -312.92242 0 150400 -312.92242 -312.92242 -0.32084975 -0.4523689 0.4428943 -0.95307466 -312.92242 0 150500 -312.92242 -312.92242 0.017988911 0.29720952 -0.079169251 -0.16407353 -312.92242 0 150600 -312.92242 -312.92242 0.01380663 0.016630129 0.017380512 0.0074092498 -312.92242 0 150700 -312.92242 -312.92242 2.9552768e-05 3.1793003e-05 2.349319e-05 3.3372112e-05 -312.92242 0 150770 -312.92242 -312.92242 1.247508e-05 4.6612652e-05 2.2264032e-05 -3.1451445e-05 -312.92242 0 Loop time of 10.1623 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.922223566 -312.922424393 -312.922424393 Force two-norm initial, final = 0.3012 7.4698e-08 Force max component initial, final = 0.225367 5.65853e-08 Final line search alpha, max atom move = 1 5.65853e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1821 | 9.1821 | 9.1821 | 0.0 | 90.35 Neigh | 0.1486 | 0.1486 | 0.1486 | 0.0 | 1.46 Comm | 0.23337 | 0.23337 | 0.23337 | 0.0 | 2.30 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.20 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.01 Other | | 0.5764 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 150770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150770 -312.91585 -312.91585 34.067965 -9.3029209 33.875846 77.63097 -312.91585 0 150800 -312.91593 -312.91593 -3.0118077 -2.4218086 -2.684262 -3.9293525 -312.91593 0 150900 -312.91595 -312.91595 -1.3488165 -0.37133282 -1.9827786 -1.6923382 -312.91595 0 151000 -312.91595 -312.91595 -1.9121735 0.024297114 -2.4786561 -3.2821615 -312.91595 0 151100 -312.91596 -312.91596 -0.8352168 -1.5172836 -1.4050962 0.41672942 -312.91596 0 151200 -312.91596 -312.91596 -0.66836598 -0.56151133 0.27873903 -1.7223256 -312.91596 0 151300 -312.91596 -312.91596 -0.28824799 -0.65840538 0.14971376 -0.35605234 -312.91596 0 151400 -312.91596 -312.91596 0.020986822 0.101568 0.11207853 -0.15068606 -312.91596 0 151500 -312.91596 -312.91596 -0.012655723 -0.039926977 -0.0043321436 0.006291952 -312.91596 0 151561 -312.91596 -312.91596 -0.0069401164 -0.0068562664 -0.018513749 0.0045496659 -312.91596 0 Loop time of 13.1799 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.91584763 -312.915956165 -312.915956165 Force two-norm initial, final = 0.105431 3.65844e-05 Force max component initial, final = 0.0942291 2.24737e-05 Final line search alpha, max atom move = 1 2.24737e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.141 | 12.141 | 12.141 | 0.0 | 92.12 Neigh | 0.18626 | 0.18626 | 0.18626 | 0.0 | 1.41 Comm | 0.16021 | 0.16021 | 0.16021 | 0.0 | 1.22 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.01 Other | | 0.6906 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151561 -312.9234 -312.9234 -24.277736 -2.72516 -23.373402 -46.734647 -312.9234 0 151600 -312.92341 -312.92341 1.3157744 -2.3251689 -0.28886667 6.5613589 -312.92341 0 151700 -312.92342 -312.92342 -0.016817093 0.10434575 0.045414117 -0.20021114 -312.92342 0 151800 -312.92342 -312.92342 -0.0054577752 0.0099866552 0.0062425675 -0.032602548 -312.92342 0 151900 -312.92342 -312.92342 -1.8536324e-05 0.0031594478 -0.0020109835 -0.0012040732 -312.92342 0 152000 -312.92342 -312.92342 7.8698617e-06 1.1645739e-05 -1.6527382e-06 1.3616585e-05 -312.92342 0 152100 -312.92342 -312.92342 2.0592252e-08 4.721136e-08 3.5926873e-08 -2.1361476e-08 -312.92342 0 152119 -312.92342 -312.92342 -2.7589614e-08 3.6507109e-09 -4.4746952e-08 -4.16726e-08 -312.92342 0 Loop time of 9.16122 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.923395432 -312.923415669 -312.923415669 Force two-norm initial, final = 0.0658637 8.22984e-11 Force max component initial, final = 0.0567316 5.43174e-11 Final line search alpha, max atom move = 1 5.43174e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2875 | 8.2875 | 8.2875 | 0.0 | 90.46 Neigh | 0.067966 | 0.067966 | 0.067966 | 0.0 | 0.74 Comm | 0.18751 | 0.18751 | 0.18751 | 0.0 | 2.05 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.01 Other | | 0.6169 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 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 : 152119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152119 -312.94346 -312.94346 -53.146126 74.799514 -82.513612 -151.72428 -312.94346 0 152200 -312.94362 -312.94362 2.510852 3.8352452 0.69095015 3.0063606 -312.94362 0 152300 -312.94363 -312.94363 -1.2574463 -2.4860369 0.10389413 -1.3901961 -312.94363 0 152400 -312.94363 -312.94363 -0.58117817 -1.1888665 0.47921153 -1.0338796 -312.94363 0 152500 -312.94363 -312.94363 0.39131762 0.17953914 0.65047227 0.34394145 -312.94363 0 152600 -312.94363 -312.94363 -0.054292357 -0.06422179 -0.10154783 0.0028925465 -312.94363 0 152700 -312.94363 -312.94363 -0.028260576 -0.040727751 -0.00090757771 -0.043146399 -312.94363 0 152800 -312.94363 -312.94363 -0.0068057963 -0.0018507179 -0.0091367727 -0.0094298984 -312.94363 0 152900 -312.94363 -312.94363 -9.3905763e-06 -2.0498311e-05 -1.5914591e-05 8.241173e-06 -312.94363 0 152912 -312.94363 -312.94363 9.9036582e-06 -4.8051042e-05 -3.8899845e-05 0.00011666186 -312.94363 0 Loop time of 13.1668 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.943459961 -312.943626675 -312.943626675 Force two-norm initial, final = 0.233044 2.33557e-07 Force max component initial, final = 0.184173 1.41614e-07 Final line search alpha, max atom move = 1 1.41614e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.084 | 12.084 | 12.084 | 0.0 | 91.78 Neigh | 0.17191 | 0.17191 | 0.17191 | 0.0 | 1.31 Comm | 0.18067 | 0.18067 | 0.18067 | 0.0 | 1.37 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.01 Other | | 0.7282 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 152912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152912 -312.97477 -312.97477 -66.626978 153.16703 -131.41191 -221.63606 -312.97477 0 153000 -312.97512 -312.97512 -7.3206405 -7.6157829 -12.026944 -2.3191945 -312.97512 0 153100 -312.97513 -312.97513 0.97475708 0.20553164 0.68193074 2.0368089 -312.97513 0 153200 -312.97513 -312.97513 0.094095011 -0.20833425 0.19943897 0.29118032 -312.97513 0 153300 -312.97513 -312.97513 0.0072894168 -0.043510448 0.046602868 0.01877583 -312.97513 0 153400 -312.97513 -312.97513 -0.0034682981 -0.0021795255 -0.0019597886 -0.0062655802 -312.97513 0 153500 -312.97513 -312.97513 2.3634767e-06 8.3582859e-06 -6.5929993e-07 -6.0855601e-07 -312.97513 0 153600 -312.97513 -312.97513 1.2533556e-06 1.3329896e-06 1.3022986e-06 1.1247785e-06 -312.97513 0 153631 -312.97513 -312.97513 -8.5194431e-08 5.1060903e-07 -6.4662612e-07 -1.195662e-07 -312.97513 0 Loop time of 12.2915 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.974765243 -312.975131961 -312.975131961 Force two-norm initial, final = 0.370535 1.01479e-09 Force max component initial, final = 0.269017 7.84865e-10 Final line search alpha, max atom move = 1 7.84865e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.056 | 11.056 | 11.056 | 0.0 | 89.95 Neigh | 0.33989 | 0.33989 | 0.33989 | 0.0 | 2.77 Comm | 0.19706 | 0.19706 | 0.19706 | 0.0 | 1.60 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.01 Other | | 0.6965 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 153631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153631 -313.01462 -313.01462 -76.475409 225.90548 -181.10014 -274.23157 -313.01462 0 153700 -313.0152 -313.0152 5.7819419 4.17561 11.903452 1.2667632 -313.0152 0 153800 -313.01523 -313.01523 2.4335627 -0.90729037 2.7464988 5.4614795 -313.01523 0 153900 -313.01523 -313.01523 -0.78711081 1.4975783 -2.7308532 -1.1280576 -313.01523 0 154000 -313.01523 -313.01523 0.96555788 0.67212604 -0.065555234 2.2901028 -313.01523 0 154100 -313.01523 -313.01523 -0.0033507106 -0.0045407307 -0.0026527388 -0.0028586622 -313.01523 0 154200 -313.01523 -313.01523 -0.0005324549 -0.00065317349 -0.00040338511 -0.00054080611 -313.01523 0 154300 -313.01523 -313.01523 -2.3516407e-07 -1.8640882e-07 -2.0369918e-07 -3.1538422e-07 -313.01523 0 154400 -313.01523 -313.01523 1.2050652e-09 1.2340169e-08 -5.4972299e-09 -3.2277435e-09 -313.01523 0 154424 -313.01523 -313.01523 -1.3676025e-08 -1.8154474e-08 -2.4754803e-09 -2.0398121e-08 -313.01523 0 Loop time of 13.4205 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.014623396 -313.015228076 -313.015228076 Force two-norm initial, final = 0.492231 3.52243e-11 Force max component initial, final = 0.332825 2.4758e-11 Final line search alpha, max atom move = 1 2.4758e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.141 | 12.141 | 12.141 | 0.0 | 90.47 Neigh | 0.34132 | 0.34132 | 0.34132 | 0.0 | 2.54 Comm | 0.24868 | 0.24868 | 0.24868 | 0.0 | 1.85 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.022052 | 0.022052 | 0.022052 | 0.0 | 0.16 Other | | 0.6671 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 154424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154424 -313.05956 -313.05956 -68.603403 287.37783 -215.58913 -277.59891 -313.05956 0 154500 -313.06029 -313.06029 2.1500165 2.4389678 1.9563337 2.054748 -313.06029 0 154600 -313.0603 -313.0603 2.0541984 3.0983619 1.1087529 1.9554805 -313.0603 0 154700 -313.0603 -313.0603 0.067761806 0.057055058 -0.057451725 0.20368208 -313.0603 0 154800 -313.0603 -313.0603 -0.0060760958 -0.0014270602 -0.0029475457 -0.013853681 -313.0603 0 154881 -313.0603 -313.0603 1.5637376e-05 0.00035967527 9.5855455e-05 -0.00040861859 -313.0603 0 Loop time of 7.77013 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.059555485 -313.060298863 -313.060298863 Force two-norm initial, final = 0.559802 1.05982e-06 Force max component initial, final = 0.348743 4.95901e-07 Final line search alpha, max atom move = 1 4.95901e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9106 | 6.9106 | 6.9106 | 0.0 | 88.94 Neigh | 0.23075 | 0.23075 | 0.23075 | 0.0 | 2.97 Comm | 0.18518 | 0.18518 | 0.18518 | 0.0 | 2.38 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 Other | | 0.4425 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 154881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154881 -313.10539 -313.10539 -69.832625 321.69481 -253.5451 -277.64758 -313.10539 0 154900 -313.10603 -313.10603 -6.2753981 0.92455 -20.937765 1.1870206 -313.10603 0 155000 -313.10613 -313.10613 -0.89703501 -1.6530012 0.040720742 -1.0788245 -313.10613 0 155100 -313.10613 -313.10613 -0.14977962 -0.54143319 0.43543962 -0.34334529 -313.10613 0 155200 -313.10613 -313.10613 -0.028214514 0.00018027722 -0.028204114 -0.056619704 -313.10613 0 155300 -313.10613 -313.10613 -2.6083233e-05 0.0020450739 -0.0025204441 0.0003971205 -313.10613 0 155400 -313.10613 -313.10613 -2.1250201e-05 -0.00015119384 0.00012797292 -4.0529683e-05 -313.10613 0 155483 -313.10613 -313.10613 -6.8906551e-08 -1.1843218e-06 -7.4328644e-07 1.7208886e-06 -313.10613 0 Loop time of 10.1772 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.105387596 -313.106132698 -313.106132698 Force two-norm initial, final = 0.608628 2.7248e-09 Force max component initial, final = 0.390336 2.08825e-09 Final line search alpha, max atom move = 1 2.08825e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3549 | 9.3549 | 9.3549 | 0.0 | 91.92 Neigh | 0.21625 | 0.21625 | 0.21625 | 0.0 | 2.12 Comm | 0.21269 | 0.21269 | 0.21269 | 0.0 | 2.09 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.01 Other | | 0.3919 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 155483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155483 -313.14472 -313.14472 -60.856225 339.67493 -283.90217 -238.34144 -313.14472 0 155500 -313.14526 -313.14526 -0.26620022 -13.638734 4.4738395 8.3662942 -313.14526 0 155600 -313.14533 -313.14533 1.3590561 1.7587725 0.87510241 1.4432933 -313.14533 0 155700 -313.14533 -313.14533 -0.076807772 -0.94448122 -0.2530662 0.9671241 -313.14533 0 155800 -313.14533 -313.14533 -0.053141132 0.39037707 -0.077428846 -0.47237162 -313.14533 0 155900 -313.14533 -313.14533 0.017066904 -0.003097046 -0.022908277 0.077206034 -313.14533 0 156000 -313.14533 -313.14533 1.5574443e-05 -0.0002136006 0.00020400623 5.6317697e-05 -313.14533 0 156100 -313.14533 -313.14533 1.5528968e-07 1.9895853e-07 1.1310846e-07 1.5380204e-07 -313.14533 0 156153 -313.14533 -313.14533 -2.4425946e-07 1.2462127e-07 -6.630004e-07 -1.9439926e-07 -313.14533 0 Loop time of 11.1555 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.1447215 -313.145330105 -313.145330105 Force two-norm initial, final = 0.616128 8.57557e-10 Force max component initial, final = 0.412112 8.04542e-10 Final line search alpha, max atom move = 1 8.04542e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.045 | 10.045 | 10.045 | 0.0 | 90.05 Neigh | 0.15711 | 0.15711 | 0.15711 | 0.0 | 1.41 Comm | 0.29277 | 0.29277 | 0.29277 | 0.0 | 2.62 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.01 Other | | 0.6586 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 40 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 : 156153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156153 -313.17159 -313.17159 -85.947503 307.17466 -303.62536 -261.39181 -313.17159 0 156200 -313.17205 -313.17205 -2.3897886 -5.3044609 5.6825848 -7.5474896 -313.17205 0 156300 -313.17208 -313.17208 1.6946966 -0.62598139 2.7302015 2.9798697 -313.17208 0 156400 -313.17208 -313.17208 1.4869591 0.16198172 3.3194892 0.97940642 -313.17208 0 156500 -313.17208 -313.17208 -0.072786472 -0.28354737 -0.28894682 0.35413477 -313.17208 0 156600 -313.17208 -313.17208 -0.1061065 0.1128516 -0.47969515 0.048524039 -313.17208 0 156700 -313.17208 -313.17208 0.049384471 0.0073972006 0.085106214 0.055649998 -313.17208 0 156800 -313.17208 -313.17208 -0.057275991 -0.07671797 0.030531696 -0.1256417 -313.17208 0 156900 -313.17208 -313.17208 0.0013285582 0.016984108 -0.020692141 0.007693707 -313.17208 0 156976 -313.17208 -313.17208 -0.0002399271 6.7796517e-05 -0.00065286164 -0.00013471617 -313.17208 0 Loop time of 13.9131 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.171593344 -313.172080054 -313.172080054 Force two-norm initial, final = 0.615817 8.19302e-07 Force max component initial, final = 0.37265 7.92155e-07 Final line search alpha, max atom move = 1 7.92155e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.411 | 12.411 | 12.411 | 0.0 | 89.20 Neigh | 0.32231 | 0.32231 | 0.32231 | 0.0 | 2.32 Comm | 0.2625 | 0.2625 | 0.2625 | 0.0 | 1.89 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0017326 | 0.0017326 | 0.0017326 | 0.0 | 0.01 Other | | 0.9153 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 80 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 : 156976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156976 -313.17916 -313.17916 5.1466179 347.65924 -292.34628 -39.873104 -313.17916 0 157000 -313.17931 -313.17931 -10.2166 -8.9850779 -8.6854713 -12.979252 -313.17931 0 157100 -313.17932 -313.17932 0.44537529 1.4685199 1.7939722 -1.9263662 -313.17932 0 157200 -313.17932 -313.17932 -0.46703339 -0.46663979 -0.63591248 -0.29854791 -313.17932 0 157300 -313.17932 -313.17932 -0.048158087 -0.075015951 -0.056690283 -0.012768027 -313.17932 0 157400 -313.17932 -313.17932 -0.00078567125 -0.0065660901 0.0091564943 -0.0049474179 -313.17932 0 157500 -313.17932 -313.17932 -0.00013026549 -3.2167928e-05 -0.0002437988 -0.00011482973 -313.17932 0 157520 -313.17932 -313.17932 -2.5899461e-06 -1.5751484e-05 -2.8869283e-05 3.6850928e-05 -313.17932 0 Loop time of 8.98614 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.179162681 -313.179319046 -313.179319046 Force two-norm initial, final = 0.553513 7.02878e-08 Force max component initial, final = 0.421715 4.47024e-08 Final line search alpha, max atom move = 1 4.47024e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1587 | 8.1587 | 8.1587 | 0.0 | 90.79 Neigh | 0.052284 | 0.052284 | 0.052284 | 0.0 | 0.58 Comm | 0.18336 | 0.18336 | 0.18336 | 0.0 | 2.04 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.01 Other | | 0.5905 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 157520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157520 -313.16214 -313.16214 -6.0140876 262.92053 -289.03577 8.0729726 -313.16214 0 157600 -313.16234 -313.16234 -2.2558339 -1.036548 -6.5784447 0.84749103 -313.16234 0 157700 -313.16235 -313.16235 -1.7641496 -1.7692274 -0.53984581 -2.9833757 -313.16235 0 157800 -313.16235 -313.16235 -0.33224508 -0.36961604 -0.3441887 -0.28293049 -313.16235 0 157900 -313.16235 -313.16235 -0.00889243 -0.049741288 0.0017439581 0.021320039 -313.16235 0 158000 -313.16235 -313.16235 0.0037235802 0.0068972235 0.0065427392 -0.0022692221 -313.16235 0 158019 -313.16235 -313.16235 -0.00076586473 0.00357566 -0.0024301316 -0.0034431226 -313.16235 0 Loop time of 8.37325 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.162137525 -313.162349242 -313.162349242 Force two-norm initial, final = 0.475844 7.63275e-06 Force max component initial, final = 0.350606 4.33613e-06 Final line search alpha, max atom move = 1 4.33613e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5239 | 7.5239 | 7.5239 | 0.0 | 89.86 Neigh | 0.19159 | 0.19159 | 0.19159 | 0.0 | 2.29 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 1.79 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.01 Other | | 0.5065 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 158019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158019 -313.11632 -313.11632 96.983524 187.55471 -272.93126 376.32712 -313.11632 0 158100 -313.11728 -313.11728 8.9120887 8.6592664 9.0535071 9.0234928 -313.11728 0 158200 -313.11729 -313.11729 2.317159 -1.06125 5.7371601 2.275567 -313.11729 0 158300 -313.1173 -313.1173 -0.052871086 -0.49231467 0.83120546 -0.49750405 -313.1173 0 158400 -313.1173 -313.1173 0.098463211 0.054691083 0.75091388 -0.51021534 -313.1173 0 158500 -313.1173 -313.1173 -0.14364754 -0.15638171 -0.1466676 -0.1278933 -313.1173 0 158600 -313.1173 -313.1173 -0.084558633 0.0018069224 -0.024313467 -0.23116935 -313.1173 0 158700 -313.1173 -313.1173 -0.010347531 0.0085162716 0.0030850201 -0.042643886 -313.1173 0 158800 -313.1173 -313.1173 0.0015209334 0.0029705188 0.00039949389 0.0011927875 -313.1173 0 158817 -313.1173 -313.1173 5.7346401e-05 0.00034698155 0.0012792085 -0.0014541509 -313.1173 0 Loop time of 13.4711 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.116324658 -313.117298423 -313.117298423 Force two-norm initial, final = 0.61747 2.4021e-06 Force max component initial, final = 0.456489 1.7637e-06 Final line search alpha, max atom move = 1 1.7637e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 90.51 Neigh | 0.27996 | 0.27996 | 0.27996 | 0.0 | 2.08 Comm | 0.23974 | 0.23974 | 0.23974 | 0.0 | 1.78 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.01 Other | | 0.7574 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158817 -313.04279 -313.04279 132.01207 146.19313 -235.61912 485.46219 -313.04279 0 158900 -313.04482 -313.04482 -0.56603267 -3.914374 6.0375909 -3.8213149 -313.04482 0 159000 -313.04484 -313.04484 -0.19783756 -0.19537132 -0.18069048 -0.21745088 -313.04484 0 159100 -313.04484 -313.04484 -0.043570739 1.3871943 -0.52915431 -0.98875218 -313.04484 0 159200 -313.04484 -313.04484 0.87618469 1.2483575 1.0027211 0.37747545 -313.04484 0 159300 -313.04484 -313.04484 -0.32672546 -0.4306994 -0.20044016 -0.34903683 -313.04484 0 159400 -313.04484 -313.04484 0.010640215 0.0063206519 -0.30973992 0.33533991 -313.04484 0 159500 -313.04484 -313.04484 -0.051608609 -0.057068299 -0.059239239 -0.03851829 -313.04484 0 159600 -313.04484 -313.04484 -0.00020090172 0.0012688807 -0.0012564707 -0.00061511513 -313.04484 0 159700 -313.04484 -313.04484 -8.7657101e-05 -0.00037473878 0.00014252292 -3.0755453e-05 -313.04484 0 159800 -313.04484 -313.04484 -7.2387921e-07 -9.3403619e-07 -4.7212549e-07 -7.6547597e-07 -313.04484 0 159900 -313.04484 -313.04484 2.6347183e-08 3.5255713e-08 -6.9854058e-10 4.4484377e-08 -313.04484 0 159914 -313.04484 -313.04484 3.3455946e-09 5.7429787e-08 -9.6522018e-08 4.9129015e-08 -313.04484 0 Loop time of 18.4121 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.042791804 -313.044839111 -313.044839111 Force two-norm initial, final = 0.699062 1.51087e-10 Force max component initial, final = 0.588947 1.17149e-10 Final line search alpha, max atom move = 1 1.17149e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.839 | 16.839 | 16.839 | 0.0 | 91.46 Neigh | 0.31128 | 0.31128 | 0.31128 | 0.0 | 1.69 Comm | 0.35311 | 0.35311 | 0.35311 | 0.0 | 1.92 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0022609 | 0.0022609 | 0.0022609 | 0.0 | 0.01 Other | | 0.9059 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 159914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159914 -312.94627 -312.94627 160.85794 42.788064 -203.53175 643.3175 -312.94627 0 160000 -312.94943 -312.94943 -7.4246153 3.2772541 -21.541369 -4.0097308 -312.94943 0 160100 -312.94946 -312.94946 -1.1211065 2.179388 -7.1796053 1.6368977 -312.94946 0 160200 -312.94946 -312.94946 -1.5434733 -1.0660732 -2.2808227 -1.2835239 -312.94946 0 160300 -312.94946 -312.94946 0.063447727 0.11221765 0.041640909 0.036484619 -312.94946 0 160400 -312.94946 -312.94946 -0.0020640173 0.0037628027 -0.0036432502 -0.0063116043 -312.94946 0 160500 -312.94946 -312.94946 -0.0002076015 0.0001391622 0.00049613678 -0.0012581035 -312.94946 0 160592 -312.94946 -312.94946 -6.9730804e-05 -0.00051792257 -0.00031061448 0.00061934464 -312.94946 0 Loop time of 11.6358 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.946270466 -312.949463382 -312.949463382 Force two-norm initial, final = 0.850646 1.05336e-06 Force max component initial, final = 0.780633 7.51415e-07 Final line search alpha, max atom move = 1 7.51415e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 88.23 Neigh | 0.48727 | 0.48727 | 0.48727 | 0.0 | 4.19 Comm | 0.2848 | 0.2848 | 0.2848 | 0.0 | 2.45 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.01 Other | | 0.5956 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 92 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 : 160592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160592 -312.83113 -312.83113 172.42321 -73.673185 -182.32672 773.26953 -312.83113 0 160600 -312.83453 -312.83453 -67.9258 -40.473794 -72.552594 -90.751011 -312.83453 0 160700 -312.83561 -312.83561 18.981221 11.825062 14.726921 30.39168 -312.83561 0 160800 -312.83562 -312.83562 -0.98459543 -3.0707933 2.7855812 -2.6685741 -312.83562 0 160900 -312.83562 -312.83562 0.24917658 -0.043949887 0.060203207 0.73127642 -312.83562 0 161000 -312.83562 -312.83562 0.0010350804 0.0001566922 0.0015804396 0.0013681093 -312.83562 0 161056 -312.83562 -312.83562 1.9877503e-06 -1.0565508e-05 -8.3500643e-06 2.4878823e-05 -312.83562 0 Loop time of 8.05437 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.831133128 -312.835616092 -312.835616092 Force two-norm initial, final = 1.0051 3.6189e-07 Force max component initial, final = 0.938532 9.49153e-08 Final line search alpha, max atom move = 1 9.49153e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9479 | 6.9479 | 6.9479 | 0.0 | 86.26 Neigh | 0.50187 | 0.50187 | 0.50187 | 0.0 | 6.23 Comm | 0.14666 | 0.14666 | 0.14666 | 0.0 | 1.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.01 Other | | 0.4568 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 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 : 161056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161056 -312.70439 -312.70439 189.754 -150.73504 -146.45702 866.45406 -312.70439 0 161100 -312.70962 -312.70962 -79.287721 -80.848328 -62.041277 -94.973557 -312.70962 0 161200 -312.70982 -312.70982 -1.1638229 -1.0419359 -0.021634559 -2.4278984 -312.70982 0 161300 -312.70982 -312.70982 0.49448967 1.0095635 0.45693405 0.016971511 -312.70982 0 161400 -312.70982 -312.70982 0.076940316 -0.026541353 0.24635661 0.011005688 -312.70982 0 161500 -312.70982 -312.70982 0.0030511368 0.003402763 0.0033993173 0.0023513302 -312.70982 0 161600 -312.70982 -312.70982 4.4141625e-06 7.1830735e-06 2.8386528e-06 3.2207613e-06 -312.70982 0 161698 -312.70982 -312.70982 -1.8564744e-08 -1.9564527e-08 -5.5344048e-08 1.9214343e-08 -312.70982 0 Loop time of 10.9422 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.704391819 -312.709822803 -312.709822803 Force two-norm initial, final = 1.12292 7.58165e-11 Force max component initial, final = 1.05189 6.72101e-11 Final line search alpha, max atom move = 1 6.72101e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7177 | 9.7177 | 9.7177 | 0.0 | 88.81 Neigh | 0.45693 | 0.45693 | 0.45693 | 0.0 | 4.18 Comm | 0.1883 | 0.1883 | 0.1883 | 0.0 | 1.72 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.20 Other | | 0.5574 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 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 : 161698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161698 -312.57287 -312.57287 172.00255 -246.65398 -122.38897 885.0506 -312.57287 0 161700 -312.57337 -312.57337 148.41024 239.07073 213.49791 -7.3379301 -312.57337 0 161800 -312.5785 -312.5785 -10.359146 -9.6273613 -32.055361 10.605282 -312.5785 0 161900 -312.57852 -312.57852 1.178143 1.830161 1.1323974 0.57187069 -312.57852 0 162000 -312.57852 -312.57852 -0.43349004 -0.61174946 -0.19532537 -0.49339528 -312.57852 0 162100 -312.57852 -312.57852 0.082192933 0.094063788 0.1062112 0.046303809 -312.57852 0 162200 -312.57852 -312.57852 0.0031895869 -0.0010626196 0.0058395776 0.0047918026 -312.57852 0 162300 -312.57852 -312.57852 7.1608439e-06 4.7425887e-06 1.1691472e-05 5.0484706e-06 -312.57852 0 162303 -312.57852 -312.57852 -9.034934e-06 -2.0033955e-06 -1.4260603e-05 -1.0840803e-05 -312.57852 0 Loop time of 10.352 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.572867293 -312.578522644 -312.578522644 Force two-norm initial, final = 1.16744 2.6959e-08 Force max component initial, final = 1.07477 1.7322e-08 Final line search alpha, max atom move = 1 1.7322e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3665 | 9.3665 | 9.3665 | 0.0 | 90.48 Neigh | 0.29876 | 0.29876 | 0.29876 | 0.0 | 2.89 Comm | 0.17804 | 0.17804 | 0.17804 | 0.0 | 1.72 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.01 Other | | 0.5072 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 72 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 : 162303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162303 -312.44204 -312.44204 174.00648 -277.34982 -93.066281 892.43554 -312.44204 0 162400 -312.44756 -312.44756 -3.871853 0.55025893 -12.788376 0.62255762 -312.44756 0 162500 -312.4476 -312.4476 0.34494897 1.0322735 1.3667957 -1.3642224 -312.4476 0 162600 -312.4476 -312.4476 1.0848857 0.27563144 1.1328043 1.8462213 -312.4476 0 162700 -312.4476 -312.4476 0.14276458 0.25600385 -0.0075337341 0.17982362 -312.4476 0 162800 -312.4476 -312.4476 0.065615566 0.10223204 -0.049842277 0.14445693 -312.4476 0 162900 -312.4476 -312.4476 0.12240557 0.2056347 0.10870739 0.052874638 -312.4476 0 163000 -312.4476 -312.4476 0.060342418 0.089958933 0.13854852 -0.047480201 -312.4476 0 163100 -312.4476 -312.4476 6.3399972e-05 0.0018004446 -0.0013887529 -0.00022149174 -312.4476 0 163200 -312.4476 -312.4476 -6.0581708e-06 6.0110946e-06 -1.8654179e-05 -5.5314278e-06 -312.4476 0 163300 -312.4476 -312.4476 -7.3369357e-10 -1.7271968e-08 -4.3791391e-08 5.8862279e-08 -312.4476 0 163400 -312.4476 -312.4476 5.0429185e-11 -1.3714578e-08 -7.149853e-09 2.1015719e-08 -312.4476 0 163403 -312.4476 -312.4476 -6.9891825e-10 -5.1428917e-10 -3.7839382e-09 2.2014726e-09 -312.4476 0 Loop time of 18.5314 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.44204476 -312.447602502 -312.447602502 Force two-norm initial, final = 1.18171 6.67312e-12 Force max component initial, final = 1.08403 4.5974e-12 Final line search alpha, max atom move = 1 4.5974e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.825 | 16.825 | 16.825 | 0.0 | 90.79 Neigh | 0.47117 | 0.47117 | 0.47117 | 0.0 | 2.54 Comm | 0.31392 | 0.31392 | 0.31392 | 0.0 | 1.69 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.002182 | 0.002182 | 0.002182 | 0.0 | 0.01 Other | | 0.9187 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 163403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163403 -312.31752 -312.31752 168.43366 -286.02464 -68.394066 859.71968 -312.31752 0 163500 -312.32251 -312.32251 -6.3757148 14.193792 -15.198529 -18.122408 -312.32251 0 163600 -312.32254 -312.32254 -0.14501889 -0.7485065 0.047757317 0.26569252 -312.32254 0 163700 -312.32254 -312.32254 0.35533885 -0.015437562 0.40948581 0.67196831 -312.32254 0 163800 -312.32254 -312.32254 0.36196983 0.50301711 0.43626746 0.14662493 -312.32254 0 163900 -312.32254 -312.32254 0.031401842 0.031649767 0.050943445 0.011612314 -312.32254 0 164000 -312.32254 -312.32254 0.0023014409 0.0024474172 0.0049355849 -0.00047867923 -312.32254 0 164024 -312.32254 -312.32254 -0.0021938155 -0.0014773864 0.00089237809 -0.0059964381 -312.32254 0 Loop time of 10.5212 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 = -312.317519531 -312.322538553 -312.322538553 Force two-norm initial, final = 1.14228 1.12179e-05 Force max component initial, final = 1.04458 7.28463e-06 Final line search alpha, max atom move = 1 7.28463e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.14 | 9.14 | 9.14 | 0.0 | 86.87 Neigh | 0.39791 | 0.39791 | 0.39791 | 0.0 | 3.78 Comm | 0.28085 | 0.28085 | 0.28085 | 0.0 | 2.67 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.21 Other | | 0.6805 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 68 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 : 164024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164024 -312.20489 -312.20489 234.21351 -209.58676 19.587954 892.63935 -312.20489 0 164100 -312.20985 -312.20985 2.2342134 -4.3497433 -24.210568 35.262952 -312.20985 0 164200 -312.21001 -312.21001 8.0272795 22.126996 7.2064318 -5.2515895 -312.21001 0 164300 -312.21001 -312.21001 0.59439346 0.4726016 -3.8127064 5.1232852 -312.21001 0 164400 -312.21001 -312.21001 -0.10782335 -0.20097509 -0.10057197 -0.021923007 -312.21001 0 164500 -312.21001 -312.21001 0.1766635 0.29714852 0.2052688 0.027573194 -312.21001 0 164600 -312.21001 -312.21001 0.00019057402 0.0016917505 0.00078134062 -0.0019013691 -312.21001 0 164622 -312.21001 -312.21001 -0.00092762985 -0.0038337341 -0.0018244504 0.0028752949 -312.21001 0 Loop time of 10.3149 on 1 procs for 598 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.204894832 -312.210013738 -312.210013738 Force two-norm initial, final = 1.14785 8.08987e-06 Force max component initial, final = 1.0849 4.66242e-06 Final line search alpha, max atom move = 1 4.66242e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8889 | 8.8889 | 8.8889 | 0.0 | 86.17 Neigh | 0.51452 | 0.51452 | 0.51452 | 0.0 | 4.99 Comm | 0.22485 | 0.22485 | 0.22485 | 0.0 | 2.18 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.6853 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 164622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164622 -312.10952 -312.10952 172.26785 -197.27995 -36.423962 750.50746 -312.10952 0 164700 -312.11297 -312.11297 -19.018393 -33.820068 -27.441922 4.2068124 -312.11297 0 164800 -312.11304 -312.11304 -6.3196719 -3.8086348 -14.124793 -1.0255881 -312.11304 0 164900 -312.11305 -312.11305 -0.12438937 0.026667036 -0.19135884 -0.20847629 -312.11305 0 165000 -312.11305 -312.11305 -0.0021120951 -0.010747244 -0.0055091809 0.00992014 -312.11305 0 165100 -312.11305 -312.11305 -1.9562373e-05 -2.4742205e-05 -2.0287439e-05 -1.3657476e-05 -312.11305 0 165200 -312.11305 -312.11305 -1.4303325e-07 -1.4848365e-07 -1.2805723e-07 -1.5255888e-07 -312.11305 0 165294 -312.11305 -312.11305 -3.812919e-08 -6.0225913e-08 -9.9996358e-09 -4.4162022e-08 -312.11305 0 Loop time of 11.5979 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.10951836 -312.113050241 -312.113050241 Force two-norm initial, final = 0.972978 9.44292e-11 Force max component initial, final = 0.91256 7.32642e-11 Final line search alpha, max atom move = 1 7.32642e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.283 | 10.283 | 10.283 | 0.0 | 88.67 Neigh | 0.587 | 0.587 | 0.587 | 0.0 | 5.06 Comm | 0.27807 | 0.27807 | 0.27807 | 0.0 | 2.40 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.01 Other | | 0.4479 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 165294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165294 -312.03046 -312.03046 109.7069 -210.74629 -23.302163 563.16916 -312.03046 0 165300 -312.03187 -312.03187 4.450028 -22.252651 26.369699 9.233036 -312.03187 0 165400 -312.03254 -312.03254 -1.2333238 -4.6516102 -1.7294073 2.6810463 -312.03254 0 165500 -312.03255 -312.03255 0.24739727 -0.065139095 -0.10213189 0.90946279 -312.03255 0 165600 -312.03255 -312.03255 -1.3412241 -0.84241346 -1.0142325 -2.1670264 -312.03255 0 165700 -312.03255 -312.03255 -0.035446954 0.038057196 -0.13910645 -0.0052916085 -312.03255 0 165800 -312.03255 -312.03255 0.003661974 0.0048866289 0.0020375122 0.0040617807 -312.03255 0 165863 -312.03255 -312.03255 -5.1518728e-05 0.0001499672 0.00056476675 -0.00086929013 -312.03255 0 Loop time of 9.67162 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.030457601 -312.032547456 -312.032547456 Force two-norm initial, final = 0.755961 1.45424e-06 Force max component initial, final = 0.684992 1.05724e-06 Final line search alpha, max atom move = 1 1.05724e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6229 | 8.6229 | 8.6229 | 0.0 | 89.16 Neigh | 0.35434 | 0.35434 | 0.35434 | 0.0 | 3.66 Comm | 0.20831 | 0.20831 | 0.20831 | 0.0 | 2.15 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.01 Other | | 0.4848 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 165863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165863 -311.96814 -311.96814 113.96735 -95.837048 -9.1910969 446.9302 -311.96814 0 165900 -311.96946 -311.96946 0.39261578 0.049562548 13.958416 -12.830131 -311.96946 0 166000 -311.96954 -311.96954 8.8965833 15.570901 4.7555419 6.3633066 -311.96954 0 166100 -311.96954 -311.96954 0.096875699 0.036726741 0.067117925 0.18678243 -311.96954 0 166200 -311.96954 -311.96954 0.092063835 0.2005546 0.35820257 -0.28256566 -311.96954 0 166300 -311.96954 -311.96954 0.091566293 0.15130451 -0.028974924 0.15236929 -311.96954 0 166400 -311.96954 -311.96954 0.044285503 0.21470864 -0.053158327 -0.028693806 -311.96954 0 166500 -311.96954 -311.96954 0.081081933 0.12008791 0.1394783 -0.016320405 -311.96954 0 166539 -311.96954 -311.96954 -0.0037025752 -0.0020422596 -0.0031506346 -0.0059148315 -311.96954 0 Loop time of 11.3655 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.96814024 -311.969536907 -311.969536907 Force two-norm initial, final = 0.575711 3.17557e-05 Force max component initial, final = 0.543715 7.19572e-06 Final line search alpha, max atom move = 1 7.19572e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.021 | 10.021 | 10.021 | 0.0 | 88.17 Neigh | 0.32597 | 0.32597 | 0.32597 | 0.0 | 2.87 Comm | 0.27557 | 0.27557 | 0.27557 | 0.0 | 2.42 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.19 Other | | 0.7212 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 166539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166539 -311.92583 -311.92583 86.33857 -45.564514 -4.2937606 308.87398 -311.92583 0 166600 -311.9265 -311.9265 -4.1824775 -0.13369657 -17.429006 5.0152702 -311.9265 0 166700 -311.92652 -311.92652 -2.8659313 -3.8817141 -3.999492 -0.71658773 -311.92652 0 166800 -311.92652 -311.92652 -1.3380839 -1.8873861 0.96861663 -3.0954822 -311.92652 0 166900 -311.92652 -311.92652 0.0091552151 0.011719622 0.0071962217 0.0085498019 -311.92652 0 167000 -311.92652 -311.92652 0.00090557944 0.0013291319 -0.0011030484 0.0024906547 -311.92652 0 167092 -311.92652 -311.92652 5.6740407e-07 8.2237711e-06 5.5811189e-06 -1.2102678e-05 -311.92652 0 Loop time of 9.34564 on 1 procs for 553 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 = -311.925832673 -311.92652054 -311.92652054 Force two-norm initial, final = 0.393492 2.52353e-08 Force max component initial, final = 0.375848 1.47273e-08 Final line search alpha, max atom move = 1 1.47273e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4379 | 8.4379 | 8.4379 | 0.0 | 90.29 Neigh | 0.19215 | 0.19215 | 0.19215 | 0.0 | 2.06 Comm | 0.1734 | 0.1734 | 0.1734 | 0.0 | 1.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.23 Other | | 0.5204 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 42 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 : 167092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167092 -311.90415 -311.90415 43.864929 -71.836586 67.731309 135.70006 -311.90415 0 167100 -311.90428 -311.90428 16.318859 43.072459 -37.291846 43.175963 -311.90428 0 167200 -311.90432 -311.90432 -0.27119271 0.76116262 -2.9574613 1.3827206 -311.90432 0 167300 -311.90432 -311.90432 -1.5723034 0.037142411 -2.2740193 -2.4800334 -311.90432 0 167400 -311.90432 -311.90432 -0.2405434 0.070653154 -0.12040233 -0.67188103 -311.90432 0 167500 -311.90432 -311.90432 0.071413009 0.15645103 0.048063348 0.0097246444 -311.90432 0 167600 -311.90432 -311.90432 0.00026250291 -0.00043311536 0.0019339147 -0.00071329063 -311.90432 0 167700 -311.90432 -311.90432 1.237794e-05 0.00010866024 -2.0982155e-05 -5.0544266e-05 -311.90432 0 167800 -311.90432 -311.90432 -2.2392178e-08 1.4893697e-06 -5.5667033e-07 -9.9987594e-07 -311.90432 0 167820 -311.90432 -311.90432 1.5836414e-07 1.602633e-07 1.5782037e-07 1.5700873e-07 -311.90432 0 Loop time of 11.9699 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.904153358 -311.904324325 -311.904324325 Force two-norm initial, final = 0.211377 5.90195e-10 Force max component initial, final = 0.165155 1.95076e-10 Final line search alpha, max atom move = 1 1.95076e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 91.73 Neigh | 0.15137 | 0.15137 | 0.15137 | 0.0 | 1.26 Comm | 0.2379 | 0.2379 | 0.2379 | 0.0 | 1.99 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.01 Other | | 0.5992 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 167820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167820 -311.90298 -311.90298 -51.829888 -93.985015 -4.6903256 -56.814323 -311.90298 0 167900 -311.90301 -311.90301 -3.5018932 -1.7684836 -3.397532 -5.339664 -311.90301 0 168000 -311.90301 -311.90301 0.17465735 2.1894892 0.38739073 -2.0529078 -311.90301 0 168100 -311.90301 -311.90301 0.081050689 0.16438151 0.087139136 -0.0083685819 -311.90301 0 168181 -311.90301 -311.90301 -0.001783852 -0.0017725338 -0.0012315841 -0.0023474383 -311.90301 0 Loop time of 6.03077 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.902980022 -311.903009348 -311.903009348 Force two-norm initial, final = 0.134914 1.1824e-05 Force max component initial, final = 0.114393 3.04719e-06 Final line search alpha, max atom move = 1 3.04719e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5742 | 5.5742 | 5.5742 | 0.0 | 92.43 Neigh | 0.081753 | 0.081753 | 0.081753 | 0.0 | 1.36 Comm | 0.076936 | 0.076936 | 0.076936 | 0.0 | 1.28 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.01 Other | | 0.2971 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168181 -311.92245 -311.92245 -93.529882 -26.97637 -71.321557 -182.29172 -311.92245 0 168200 -311.92262 -311.92262 -1.2464594 -2.4225375 -3.0364493 1.7196084 -311.92262 0 168300 -311.92264 -311.92264 0.74536948 4.5750728 1.1840903 -3.5230547 -311.92264 0 168400 -311.92264 -311.92264 -1.1378915 -1.2889587 -1.2355568 -0.88915908 -311.92264 0 168500 -311.92264 -311.92264 -0.66807982 -0.87826445 -0.40231542 -0.72365958 -311.92264 0 168600 -311.92264 -311.92264 0.15713114 0.097631968 0.16552159 0.20823985 -311.92264 0 168700 -311.92264 -311.92264 0.018129945 0.021935871 0.018953538 0.013500426 -311.92264 0 168762 -311.92264 -311.92264 0.00041221294 0.00084981043 -4.160764e-05 0.00042843602 -311.92264 0 Loop time of 9.79497 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.922454821 -311.922644745 -311.922644745 Force two-norm initial, final = 0.246167 1.27049e-06 Force max component initial, final = 0.22186 1.03413e-06 Final line search alpha, max atom move = 1 1.03413e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7114 | 8.7114 | 8.7114 | 0.0 | 88.94 Neigh | 0.22832 | 0.22832 | 0.22832 | 0.0 | 2.33 Comm | 0.17515 | 0.17515 | 0.17515 | 0.0 | 1.79 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.01 Other | | 0.6787 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 42 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 : 168762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168762 -311.96253 -311.96253 -54.216786 60.974886 28.356393 -251.98164 -311.96253 0 168800 -311.96296 -311.96296 4.9071338 0.30980441 20.586827 -6.1752295 -311.96296 0 168900 -311.96299 -311.96299 2.6918658 7.2728304 -0.50224146 1.3050083 -311.96299 0 169000 -311.963 -311.963 -0.95415785 -0.49196 -0.68500983 -1.6855037 -311.963 0 169100 -311.963 -311.963 -0.059789461 -0.22675898 0.1104232 -0.063032602 -311.963 0 169200 -311.963 -311.963 0.00011439173 -0.00011454458 -2.1899578e-05 0.00047961934 -311.963 0 169204 -311.963 -311.963 7.0547429e-05 0.0026578136 -0.0021344549 -0.00031171636 -311.963 0 Loop time of 7.73297 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.962525104 -311.962996693 -311.962996693 Force two-norm initial, final = 0.33024 5.153e-06 Force max component initial, final = 0.306633 3.23383e-06 Final line search alpha, max atom move = 1 3.23383e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7327 | 6.7327 | 6.7327 | 0.0 | 87.06 Neigh | 0.46105 | 0.46105 | 0.46105 | 0.0 | 5.96 Comm | 0.24412 | 0.24412 | 0.24412 | 0.0 | 3.16 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.01 Other | | 0.2941 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 169204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169204 -312.02247 -312.02247 -80.809824 107.76643 33.353788 -383.54969 -312.02247 0 169300 -312.02353 -312.02353 6.4750401 16.511616 -6.0681617 8.9816663 -312.02353 0 169400 -312.02356 -312.02356 -0.32443624 -3.9234239 0.38786974 2.5622455 -312.02356 0 169500 -312.02356 -312.02356 0.58487133 1.8517868 -0.89539745 0.79822466 -312.02356 0 169600 -312.02356 -312.02356 -0.024532639 -0.020059973 -0.043279175 -0.010258769 -312.02356 0 169645 -312.02356 -312.02356 0.0158918 0.0097205048 0.046364714 -0.008409819 -312.02356 0 Loop time of 7.64004 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.022474016 -312.023559126 -312.023559126 Force two-norm initial, final = 0.504946 7.15898e-05 Force max component initial, final = 0.466689 5.64074e-05 Final line search alpha, max atom move = 1 5.64074e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7995 | 6.7995 | 6.7995 | 0.0 | 89.00 Neigh | 0.26874 | 0.26874 | 0.26874 | 0.0 | 3.52 Comm | 0.13771 | 0.13771 | 0.13771 | 0.0 | 1.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.01 Other | | 0.433 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 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 : 169645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169645 -312.10064 -312.10064 -103.8048 191.7131 23.877991 -527.00549 -312.10064 0 169700 -312.10243 -312.10243 25.762374 33.793151 30.452843 13.041128 -312.10243 0 169800 -312.10256 -312.10256 -1.4169637 -1.7085369 -0.76471221 -1.7776419 -312.10256 0 169900 -312.10256 -312.10256 1.3631504 0.18708191 1.6045552 2.2978141 -312.10256 0 170000 -312.10256 -312.10256 0.2099005 0.19633266 0.24781574 0.18555308 -312.10256 0 170088 -312.10256 -312.10256 0.0032654723 0.0093439008 -0.0036066263 0.0040591425 -312.10256 0 Loop time of 7.76723 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.100641355 -312.102560455 -312.102560455 Force two-norm initial, final = 0.704989 1.32196e-05 Force max component initial, final = 0.641145 1.13639e-05 Final line search alpha, max atom move = 1 1.13639e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5756 | 6.5756 | 6.5756 | 0.0 | 84.66 Neigh | 0.5901 | 0.5901 | 0.5901 | 0.0 | 7.60 Comm | 0.090126 | 0.090126 | 0.090126 | 0.0 | 1.16 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.01 Other | | 0.5103 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 170088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170088 -312.19454 -312.19454 -121.9851 227.75897 36.073718 -629.78799 -312.19454 0 170100 -312.19662 -312.19662 -35.773448 -95.609433 -38.873268 27.162358 -312.19662 0 170200 -312.19735 -312.19735 2.8148672 9.003265 12.819281 -13.377945 -312.19735 0 170300 -312.19735 -312.19735 0.047757023 0.17377048 0.075160922 -0.10566034 -312.19735 0 170400 -312.19735 -312.19735 0.49112583 0.80297602 0.25939416 0.41100731 -312.19735 0 170500 -312.19735 -312.19735 -0.41259868 -0.8370453 -0.042372578 -0.35837815 -312.19735 0 170600 -312.19735 -312.19735 -0.0032695026 -0.031308255 0.0078013487 0.013698399 -312.19735 0 170622 -312.19735 -312.19735 -0.0017036638 -0.01143508 -0.003986389 0.010310478 -312.19735 0 Loop time of 9.04548 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.194543996 -312.197353313 -312.197353313 Force two-norm initial, final = 0.842645 1.94049e-05 Force max component initial, final = 0.766041 1.39035e-05 Final line search alpha, max atom move = 1 1.39035e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0246 | 8.0246 | 8.0246 | 0.0 | 88.71 Neigh | 0.36701 | 0.36701 | 0.36701 | 0.0 | 4.06 Comm | 0.16586 | 0.16586 | 0.16586 | 0.0 | 1.83 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.01 Other | | 0.4867 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 170622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170622 -312.30206 -312.30206 -177.32436 238.49307 17.784913 -788.25106 -312.30206 0 170700 -312.30602 -312.30602 6.0330507 -1.7778104 0.7760988 19.100864 -312.30602 0 170800 -312.30619 -312.30619 2.9935007 7.5038253 8.0436831 -6.5670062 -312.30619 0 170900 -312.3062 -312.3062 -0.6717244 -2.4481846 -1.1091828 1.5421942 -312.3062 0 171000 -312.3062 -312.3062 0.54045438 1.3930138 1.6859844 -1.4576351 -312.3062 0 171100 -312.3062 -312.3062 -1.0369883 -1.4976605 -0.7916557 -0.82164859 -312.3062 0 171200 -312.3062 -312.3062 0.25864082 0.089441406 0.28589322 0.40058784 -312.3062 0 171300 -312.3062 -312.3062 0.12062768 -0.035087365 0.19175659 0.20521381 -312.3062 0 171400 -312.3062 -312.3062 -0.00041369084 0.0031415889 0.0019672264 -0.0063498878 -312.3062 0 171500 -312.3062 -312.3062 9.3957119e-05 -0.0001120755 -0.00034810401 0.00074205086 -312.3062 0 171600 -312.3062 -312.3062 -5.3380352e-08 -4.9434897e-06 1.3130742e-06 3.4702745e-06 -312.3062 0 171635 -312.3062 -312.3062 -5.3845127e-08 -4.9549208e-08 -6.8506556e-08 -4.3479618e-08 -312.3062 0 Loop time of 17.0186 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.30206196 -312.30619851 -312.30619851 Force two-norm initial, final = 1.03178 7.07663e-10 Force max component initial, final = 0.958572 1.6259e-10 Final line search alpha, max atom move = 1 1.6259e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.315 | 15.315 | 15.315 | 0.0 | 89.99 Neigh | 0.37173 | 0.37173 | 0.37173 | 0.0 | 2.18 Comm | 0.35508 | 0.35508 | 0.35508 | 0.0 | 2.09 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0020273 | 0.0020273 | 0.0020273 | 0.0 | 0.01 Other | | 0.9746 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 171635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171635 -312.42201 -312.42201 -217.47765 240.70225 -7.4850348 -885.65018 -312.42201 0 171700 -312.42683 -312.42683 -84.660127 -86.561941 -106.9828 -60.435644 -312.42683 0 171800 -312.42721 -312.42721 -2.136373 18.038273 -25.185292 0.73789944 -312.42721 0 171900 -312.42723 -312.42723 0.18094241 0.41154363 0.85837419 -0.72709059 -312.42723 0 172000 -312.42723 -312.42723 -0.39261175 -0.38598244 -0.47244955 -0.31940325 -312.42723 0 172100 -312.42723 -312.42723 -0.19564628 0.010042323 -0.52740176 -0.069579397 -312.42723 0 172200 -312.42723 -312.42723 -0.13601485 -0.1583425 -0.12713158 -0.12257048 -312.42723 0 172300 -312.42723 -312.42723 -0.11521273 -0.18350311 -0.0037850539 -0.15835002 -312.42723 0 172390 -312.42723 -312.42723 0.00080777861 -0.00087054667 -0.00074944614 0.0040433286 -312.42723 0 Loop time of 13.0109 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.422010057 -312.427233256 -312.427233256 Force two-norm initial, final = 1.14895 9.13939e-06 Force max component initial, final = 1.07667 4.91607e-06 Final line search alpha, max atom move = 1 4.91607e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.407 | 11.407 | 11.407 | 0.0 | 87.67 Neigh | 0.60542 | 0.60542 | 0.60542 | 0.0 | 4.65 Comm | 0.33177 | 0.33177 | 0.33177 | 0.0 | 2.55 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0015724 | 0.0015724 | 0.0015724 | 0.0 | 0.01 Other | | 0.6651 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 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 : 172390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172390 -312.55027 -312.55027 -184.84913 249.41359 45.457361 -849.41834 -312.55027 0 172400 -312.55403 -312.55403 71.311969 246.12261 -198.02284 165.83614 -312.55403 0 172500 -312.55556 -312.55556 -6.2048824 -9.1325703 -2.4920979 -6.9899791 -312.55556 0 172600 -312.55562 -312.55562 -0.54667708 -0.92803195 -0.74983175 0.037832463 -312.55562 0 172700 -312.55562 -312.55562 -0.2077348 -0.26256258 -0.58749569 0.22685389 -312.55562 0 172800 -312.55562 -312.55562 0.053321171 0.28821002 0.042751134 -0.17099764 -312.55562 0 172900 -312.55562 -312.55562 -0.22431539 -0.5081634 -0.25282796 0.088045177 -312.55562 0 173000 -312.55562 -312.55562 0.064716836 0.067786281 0.15272551 -0.02636128 -312.55562 0 173100 -312.55562 -312.55562 -0.025934446 -0.024119163 -0.024529161 -0.029155013 -312.55562 0 173200 -312.55562 -312.55562 -0.0020506809 -0.00092908921 -0.00040801495 -0.0048149387 -312.55562 0 173268 -312.55562 -312.55562 -1.7409842e-06 7.5387436e-06 1.9937692e-05 -3.2699388e-05 -312.55562 0 Loop time of 14.8184 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.550269994 -312.555618648 -312.555618648 Force two-norm initial, final = 1.11408 4.88401e-08 Force max component initial, final = 1.03223 3.97442e-08 Final line search alpha, max atom move = 1 3.97442e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 90.05 Neigh | 0.52347 | 0.52347 | 0.52347 | 0.0 | 3.53 Comm | 0.18775 | 0.18775 | 0.18775 | 0.0 | 1.27 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.01 Other | | 0.7609 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 79 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 : 173268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173268 -312.67996 -312.67996 -130.5191 242.07117 151.73002 -785.35849 -312.67996 0 173300 -312.68463 -312.68463 -7.0700695 -68.543665 64.623588 -17.290131 -312.68463 0 173400 -312.68516 -312.68516 -14.560537 -22.486982 -6.1437319 -15.050899 -312.68516 0 173500 -312.6852 -312.6852 -1.0852719 -1.967655 -0.60880278 -0.67935805 -312.6852 0 173600 -312.6852 -312.6852 0.11798796 0.54816812 -0.58403505 0.38983082 -312.6852 0 173700 -312.6852 -312.6852 -0.0040349232 -0.0010151342 -0.038558104 0.027468469 -312.6852 0 173777 -312.6852 -312.6852 0.00014736042 0.0031102754 0.00011987806 -0.0027880721 -312.6852 0 Loop time of 8.82234 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.679956037 -312.68519767 -312.68519767 Force two-norm initial, final = 1.05365 5.6834e-06 Force max component initial, final = 0.954084 3.77658e-06 Final line search alpha, max atom move = 1 3.77658e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5217 | 7.5217 | 7.5217 | 0.0 | 85.26 Neigh | 0.64549 | 0.64549 | 0.64549 | 0.0 | 7.32 Comm | 0.19123 | 0.19123 | 0.19123 | 0.0 | 2.17 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.01 Other | | 0.4628 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173777 -312.80485 -312.80485 -122.39194 196.04879 181.84829 -745.07292 -312.80485 0 173800 -312.80912 -312.80912 -60.987975 -35.386423 -123.87621 -23.701292 -312.80912 0 173900 -312.80958 -312.80958 -5.5803229 -7.2332682 -1.4870582 -8.0206424 -312.80958 0 174000 -312.80958 -312.80958 1.3629997 2.1314803 -0.19419762 2.1517164 -312.80958 0 174100 -312.80958 -312.80958 -0.93497293 -0.14562693 -0.52836079 -2.1309311 -312.80958 0 174200 -312.80958 -312.80958 -0.18818194 -0.051964258 0.060586896 -0.57316845 -312.80958 0 174300 -312.80958 -312.80958 0.024755908 0.077060104 0.030685869 -0.033478248 -312.80958 0 174400 -312.80958 -312.80958 0.0069185738 0.0031844546 0.0071095466 0.01046172 -312.80958 0 174404 -312.80958 -312.80958 -0.00051403205 -0.00047928739 -0.0019096016 0.00084679286 -312.80958 0 Loop time of 10.5954 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 = -312.804845069 -312.80958079 -312.80958079 Force two-norm initial, final = 0.99901 2.89573e-06 Force max component initial, final = 0.904904 2.31863e-06 Final line search alpha, max atom move = 1 2.31863e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3529 | 9.3529 | 9.3529 | 0.0 | 88.27 Neigh | 0.34046 | 0.34046 | 0.34046 | 0.0 | 3.21 Comm | 0.23172 | 0.23172 | 0.23172 | 0.0 | 2.19 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.01 Other | | 0.6687 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 174404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174404 -312.91823 -312.91823 -160.65949 101.18232 179.71407 -762.87486 -312.91823 0 174500 -312.92343 -312.92343 -67.340839 -53.191171 -66.988103 -81.843244 -312.92343 0 174600 -312.92347 -312.92347 -0.25544199 0.61783429 0.42844396 -1.8126042 -312.92347 0 174700 -312.92347 -312.92347 0.76945882 0.52033877 1.3745311 0.41350662 -312.92347 0 174800 -312.92347 -312.92347 0.086521231 -0.19429999 0.031908662 0.42195503 -312.92347 0 174900 -312.92347 -312.92347 0.061206921 0.0356333 0.042385353 0.10560211 -312.92347 0 175000 -312.92347 -312.92347 0.2322231 0.22507925 0.26768264 0.2039074 -312.92347 0 175100 -312.92347 -312.92347 0.042177608 0.02539729 0.069747277 0.031388257 -312.92347 0 175200 -312.92347 -312.92347 0.0093583104 0.051200433 0.0015376054 -0.024663107 -312.92347 0 175300 -312.92347 -312.92347 0.0001582919 0.0011937269 -0.00037877067 -0.00034008057 -312.92347 0 175379 -312.92347 -312.92347 -1.3101044e-05 3.301481e-05 -0.0001026747 3.035676e-05 -312.92347 0 Loop time of 16.5443 on 1 procs for 975 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.918232142 -312.92346823 -312.92346823 Force two-norm initial, final = 0.992414 1.41566e-07 Force max component initial, final = 0.926335 1.24615e-07 Final line search alpha, max atom move = 1 1.24615e-07 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.77 | 14.77 | 14.77 | 0.0 | 89.28 Neigh | 0.45029 | 0.45029 | 0.45029 | 0.0 | 2.72 Comm | 0.27174 | 0.27174 | 0.27174 | 0.0 | 1.64 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.01 Other | | 1.05 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 103 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 : 175379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175379 -313.01768 -313.01768 -128.98997 -7.2676652 217.01918 -596.72141 -313.01768 0 175400 -313.02013 -313.02013 51.138599 4.3670666 92.111198 56.937534 -313.02013 0 175500 -313.02096 -313.02096 -4.7688862 -16.187818 -30.044934 31.926093 -313.02096 0 175600 -313.02103 -313.02103 -0.583878 -1.5821522 1.4266001 -1.596082 -313.02103 0 175700 -313.02103 -313.02103 -0.13443534 0.40976753 -0.72119217 -0.091881375 -313.02103 0 175800 -313.02103 -313.02103 0.38680713 0.31988088 0.42048044 0.42006007 -313.02103 0 175900 -313.02103 -313.02103 -0.044503858 -0.042429322 -0.13300732 0.041925065 -313.02103 0 175924 -313.02103 -313.02103 -0.013927022 -0.022039126 -0.026805636 0.0070636961 -313.02103 0 Loop time of 9.7935 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 = -313.017679798 -313.021033364 -313.021033364 Force two-norm initial, final = 0.800158 4.68438e-05 Force max component initial, final = 0.724283 3.25205e-05 Final line search alpha, max atom move = 1 3.25205e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3839 | 8.3839 | 8.3839 | 0.0 | 85.61 Neigh | 0.64411 | 0.64411 | 0.64411 | 0.0 | 6.58 Comm | 0.2776 | 0.2776 | 0.2776 | 0.0 | 2.83 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.021477 | 0.021477 | 0.021477 | 0.0 | 0.22 Other | | 0.4663 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 175924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175924 -313.09501 -313.09501 -104.86184 -86.313451 233.00282 -461.27488 -313.09501 0 176000 -313.09681 -313.09681 19.765995 0.1108341 29.858534 29.328618 -313.09681 0 176100 -313.09687 -313.09687 6.5183124 8.6126693 4.9596284 5.9826394 -313.09687 0 176200 -313.09687 -313.09687 0.18281128 0.11985398 0.32499612 0.10358373 -313.09687 0 176300 -313.09687 -313.09687 -0.051851019 -0.10943627 -0.18565568 0.1395389 -313.09687 0 176400 -313.09687 -313.09687 0.027422552 0.049403231 0.010455596 0.02240883 -313.09687 0 176500 -313.09687 -313.09687 0.0043319065 -0.030385243 0.025439637 0.017941326 -313.09687 0 176600 -313.09687 -313.09687 -0.0017600915 -0.0019977587 -0.0025282745 -0.00075424135 -313.09687 0 176611 -313.09687 -313.09687 -0.00089452083 -0.0035863174 0.00068021941 0.00022253549 -313.09687 0 Loop time of 11.8126 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.095011286 -313.096871089 -313.096871089 Force two-norm initial, final = 0.657123 5.61879e-06 Force max component initial, final = 0.559714 4.35122e-06 Final line search alpha, max atom move = 1 4.35122e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.462 | 10.462 | 10.462 | 0.0 | 88.57 Neigh | 0.50646 | 0.50646 | 0.50646 | 0.0 | 4.29 Comm | 0.26491 | 0.26491 | 0.26491 | 0.0 | 2.24 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.18 Other | | 0.5568 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 176611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176611 -313.1439 -313.1439 -97.75166 -172.87209 269.90217 -390.28506 -313.1439 0 176700 -313.14495 -313.14495 -10.094478 8.8838788 -12.271946 -26.895367 -313.14495 0 176800 -313.14497 -313.14497 -0.17057974 -4.09113 2.0664422 1.5129486 -313.14497 0 176900 -313.14497 -313.14497 0.18611389 0.10104167 -0.27121673 0.72851674 -313.14497 0 177000 -313.14497 -313.14497 -0.20580497 -0.18004065 0.26552787 -0.70290214 -313.14497 0 177100 -313.14497 -313.14497 0.0043425605 0.054479595 0.036795926 -0.07824784 -313.14497 0 177200 -313.14497 -313.14497 0.010517944 0.019125772 -0.020638005 0.033066066 -313.14497 0 177300 -313.14497 -313.14497 0.042228869 0.025301271 0.051055852 0.050329485 -313.14497 0 177400 -313.14497 -313.14497 -0.00044936525 -0.00033804254 -0.00061173803 -0.00039831518 -313.14497 0 177445 -313.14497 -313.14497 -0.0013150735 -0.00012094747 -0.00093596486 -0.0028883081 -313.14497 0 Loop time of 14.0624 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.143896936 -313.144969308 -313.144969308 Force two-norm initial, final = 0.622716 3.69452e-06 Force max component initial, final = 0.473504 3.50462e-06 Final line search alpha, max atom move = 1 3.50462e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.423 | 12.423 | 12.423 | 0.0 | 88.34 Neigh | 0.34614 | 0.34614 | 0.34614 | 0.0 | 2.46 Comm | 0.4056 | 0.4056 | 0.4056 | 0.0 | 2.88 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.01 Other | | 0.8856 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 177445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177445 -313.16463 -313.16463 -90.897923 -295.98604 209.24529 -185.95302 -313.16463 0 177500 -313.16493 -313.16493 -11.671193 -5.507085 -20.244555 -9.2619376 -313.16493 0 177600 -313.16494 -313.16494 -0.50348766 -0.18428827 -0.83028188 -0.49589283 -313.16494 0 177700 -313.16494 -313.16494 0.1496822 0.34203752 -0.12819171 0.2352008 -313.16494 0 177800 -313.16494 -313.16494 0.088981646 0.10390486 0.075457893 0.087582182 -313.16494 0 177900 -313.16494 -313.16494 0.00029438553 -4.1618829e-05 0.0030810348 -0.0021562594 -313.16494 0 178000 -313.16494 -313.16494 3.3558798e-05 4.1237701e-05 3.0216149e-05 2.9222542e-05 -313.16494 0 178007 -313.16494 -313.16494 -1.1429073e-05 -1.0625997e-05 -1.1029698e-05 -1.2631524e-05 -313.16494 0 Loop time of 9.4261 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.1646338 -313.16493551 -313.16493551 Force two-norm initial, final = 0.496995 3.57346e-08 Force max component initial, final = 0.35905 1.53227e-08 Final line search alpha, max atom move = 1 1.53227e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5148 | 8.5148 | 8.5148 | 0.0 | 90.33 Neigh | 0.15866 | 0.15866 | 0.15866 | 0.0 | 1.68 Comm | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.36 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.01 Other | | 0.623 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 178007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178007 -313.1598 -313.1598 -61.003792 -367.56825 216.81982 -32.262939 -313.1598 0 178100 -313.15996 -313.15996 2.7416672 4.0006123 2.0006889 2.2237005 -313.15996 0 178200 -313.15996 -313.15996 2.5235851 2.7557706 1.9909107 2.8240739 -313.15996 0 178300 -313.15996 -313.15996 0.18225005 0.09163117 1.6917349 -1.2366159 -313.15996 0 178400 -313.15996 -313.15996 -0.44233398 -0.50265006 0.496533 -1.3208849 -313.15996 0 178500 -313.15996 -313.15996 -0.026321261 0.11944941 0.064474661 -0.26288785 -313.15996 0 178600 -313.15996 -313.15996 -0.0034502897 -0.0061622711 -0.0083956838 0.0042070859 -313.15996 0 178700 -313.15996 -313.15996 0.00094490012 0.0030161674 0.0032023242 -0.0033837913 -313.15996 0 178800 -313.15996 -313.15996 -8.3903211e-07 4.2038091e-05 -2.1849799e-05 -2.2705389e-05 -313.15996 0 178900 -313.15996 -313.15996 -2.7271808e-08 3.6361634e-08 -7.8053014e-08 -4.0124044e-08 -313.15996 0 178904 -313.15996 -313.15996 1.7882548e-09 2.5312216e-09 -4.4670755e-10 3.2802504e-09 -313.15996 0 Loop time of 14.8606 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.159795699 -313.15996062 -313.15996062 Force two-norm initial, final = 0.51959 1.72823e-11 Force max component initial, final = 0.445829 3.97836e-12 Final line search alpha, max atom move = 1 3.97836e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.607 | 13.607 | 13.607 | 0.0 | 91.57 Neigh | 0.029332 | 0.029332 | 0.029332 | 0.0 | 0.20 Comm | 0.31898 | 0.31898 | 0.31898 | 0.0 | 2.15 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.01 Other | | 0.9029 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178904 -313.127 -313.127 94.655024 3.9516813 21.468431 258.54496 -313.127 0 179000 -313.1275 -313.1275 -5.4998137 -8.3088084 -1.3650636 -6.825569 -313.1275 0 179100 -313.12751 -313.12751 -0.97324641 -1.849503 -0.39208489 -0.6781513 -313.12751 0 179200 -313.12751 -313.12751 -0.19002905 0.41890443 -0.52695489 -0.46203668 -313.12751 0 179300 -313.12751 -313.12751 0.0032829629 -0.0073764282 0.031153564 -0.013928247 -313.12751 0 179400 -313.12751 -313.12751 0.0043274109 0.011814412 0.0022663479 -0.0010985269 -313.12751 0 179500 -313.12751 -313.12751 0.00066481172 0.00078229939 0.0013115558 -9.9420051e-05 -313.12751 0 179600 -313.12751 -313.12751 0.00015994612 0.00033766532 3.025851e-05 0.00011191452 -313.12751 0 179700 -313.12751 -313.12751 -1.9335737e-09 -1.0714552e-08 1.8709802e-08 -1.3795971e-08 -313.12751 0 179719 -313.12751 -313.12751 1.7946365e-09 4.382969e-09 1.8955236e-09 -8.9458303e-10 -313.12751 0 Loop time of 13.7383 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.126997666 -313.127508773 -313.127508773 Force two-norm initial, final = 0.324072 2.51729e-11 Force max component initial, final = 0.313568 5.3167e-12 Final line search alpha, max atom move = 1 5.3167e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.352 | 12.352 | 12.352 | 0.0 | 89.91 Neigh | 0.27883 | 0.27883 | 0.27883 | 0.0 | 2.03 Comm | 0.29865 | 0.29865 | 0.29865 | 0.0 | 2.17 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.01 Other | | 0.8073 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 179719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179719 -313.09481 -313.09481 54.219405 -301.86512 263.48946 201.03388 -313.09481 0 179800 -313.09527 -313.09527 -1.6124658 -3.9846179 0.25675237 -1.1095318 -313.09527 0 179900 -313.09527 -313.09527 0.28244372 -0.68591087 3.1439839 -1.6107419 -313.09527 0 180000 -313.09528 -313.09528 0.8192044 -0.26925716 -0.19325014 2.9201205 -313.09528 0 180100 -313.09528 -313.09528 0.012546866 -0.51808576 0.10052335 0.45520301 -313.09528 0 180200 -313.09528 -313.09528 0.021130113 -0.2044596 -0.048490342 0.31634028 -313.09528 0 180300 -313.09528 -313.09528 0.030609799 -0.084006995 -0.2795713 0.45540769 -313.09528 0 180400 -313.09528 -313.09528 0.0064825378 0.023126136 -0.091264827 0.087586305 -313.09528 0 180500 -313.09528 -313.09528 -0.0095844526 0.0031178017 -0.0034514413 -0.028419718 -313.09528 0 180534 -313.09528 -313.09528 -0.0021308477 -0.00032626107 -0.0010706959 -0.0049955861 -313.09528 0 Loop time of 13.6706 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.094807974 -313.095275605 -313.095275605 Force two-norm initial, final = 0.548809 7.8906e-06 Force max component initial, final = 0.366167 6.05937e-06 Final line search alpha, max atom move = 1 6.05937e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.443 | 12.443 | 12.443 | 0.0 | 91.02 Neigh | 0.22646 | 0.22646 | 0.22646 | 0.0 | 1.66 Comm | 0.23231 | 0.23231 | 0.23231 | 0.0 | 1.70 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.01 Other | | 0.7665 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 180534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180534 -313.05051 -313.05051 41.627502 -347.25298 222.56977 249.56571 -313.05051 0 180600 -313.05122 -313.05122 -3.9809015 6.9500656 -12.001135 -6.891635 -313.05122 0 180700 -313.05125 -313.05125 2.9886859 -0.26932608 -3.9515514 13.186935 -313.05125 0 180800 -313.05125 -313.05125 1.8314039 -0.64379569 0.61865109 5.5193564 -313.05125 0 180900 -313.05125 -313.05125 -0.37719109 -0.61108942 -0.13261709 -0.38786677 -313.05125 0 181000 -313.05125 -313.05125 -0.76070544 -0.67075444 -0.94547903 -0.66588285 -313.05125 0 181100 -313.05125 -313.05125 0.0037801126 0.033780387 0.12461053 -0.14705058 -313.05125 0 181200 -313.05125 -313.05125 0.015801648 0.016737799 0.02079418 0.0098729656 -313.05125 0 181267 -313.05125 -313.05125 -1.0508046e-05 -2.5323114e-05 6.4701897e-05 -7.0902922e-05 -313.05125 0 Loop time of 12.7669 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.050514259 -313.05125203 -313.05125203 Force two-norm initial, final = 0.592863 5.94267e-07 Force max component initial, final = 0.421253 1.52313e-07 Final line search alpha, max atom move = 1 1.52313e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.221 | 11.221 | 11.221 | 0.0 | 87.89 Neigh | 0.54744 | 0.54744 | 0.54744 | 0.0 | 4.29 Comm | 0.24555 | 0.24555 | 0.24555 | 0.0 | 1.92 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.01 Other | | 0.7509 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 181267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181267 -313.00211 -313.00211 99.872498 -238.0584 198.70018 338.97572 -313.00211 0 181300 -313.00295 -313.00295 -19.638088 -15.285542 -37.86059 -5.7681328 -313.00295 0 181400 -313.00305 -313.00305 12.296752 8.8017254 15.632101 12.456429 -313.00305 0 181500 -313.00306 -313.00306 -1.5222535 -1.0786977 -1.3688869 -2.1191758 -313.00306 0 181600 -313.00306 -313.00306 0.033617829 0.099921903 0.037928858 -0.036997275 -313.00306 0 181700 -313.00306 -313.00306 0.057532111 0.14516351 0.045905434 -0.018472606 -313.00306 0 181800 -313.00306 -313.00306 -0.016193497 0.0047628522 -0.10401715 0.050673803 -313.00306 0 181900 -313.00306 -313.00306 0.0025113712 0.035020532 -0.0049250925 -0.022561326 -313.00306 0 181935 -313.00306 -313.00306 -0.0018493858 0.0017249355 -0.0006105416 -0.0066625512 -313.00306 0 Loop time of 12.0802 on 1 procs for 668 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 = -313.002114279 -313.00306328 -313.00306328 Force two-norm initial, final = 0.569147 1.85611e-05 Force max component initial, final = 0.411258 8.08286e-06 Final line search alpha, max atom move = 1 8.08286e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.235 | 10.235 | 10.235 | 0.0 | 84.73 Neigh | 0.96831 | 0.96831 | 0.96831 | 0.0 | 8.02 Comm | 0.29661 | 0.29661 | 0.29661 | 0.0 | 2.46 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.01 Other | | 0.5785 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181935 -312.9556 -312.9556 83.689285 -288.1369 164.90848 374.29628 -312.9556 0 182000 -312.95655 -312.95655 -1.4290948 -1.6560834 0.21979007 -2.850991 -312.95655 0 182100 -312.95659 -312.95659 2.1741557 3.2014691 2.8150735 0.50592439 -312.95659 0 182200 -312.95659 -312.95659 -0.03804991 -2.0305358 0.93845974 0.97792638 -312.95659 0 182300 -312.95659 -312.95659 -0.089914751 -0.020505507 -0.97757789 0.72833915 -312.95659 0 182400 -312.95659 -312.95659 0.17788182 0.88118658 0.28299777 -0.63053888 -312.95659 0 182500 -312.95659 -312.95659 0.035312915 0.025465379 0.057363405 0.02310996 -312.95659 0 182600 -312.95659 -312.95659 0.037113182 0.03550394 0.025642401 0.050193206 -312.95659 0 182700 -312.95659 -312.95659 -0.007202487 -0.015950672 -0.013127773 0.007470984 -312.95659 0 182800 -312.95659 -312.95659 6.2971773e-05 -0.00018600885 -0.0004711505 0.00084607467 -312.95659 0 182900 -312.95659 -312.95659 -1.7214645e-05 -0.0001419189 -0.00018731093 0.00027758589 -312.95659 0 183000 -312.95659 -312.95659 -8.5728401e-08 -2.6224816e-07 -1.4322362e-07 1.4828658e-07 -312.95659 0 183100 -312.95659 -312.95659 9.5246282e-09 1.4309544e-08 5.4617191e-09 8.8026218e-09 -312.95659 0 183200 -312.95659 -312.95659 5.2538356e-09 1.2561294e-09 1.100599e-08 3.4993877e-09 -312.95659 0 183216 -312.95659 -312.95659 1.0276205e-09 1.8779764e-09 -8.7983876e-09 1.0003273e-08 -312.95659 0 Loop time of 21.4757 on 1 procs for 1281 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.955596719 -312.956588342 -312.956588342 Force two-norm initial, final = 0.617514 1.72896e-11 Force max component initial, final = 0.454189 1.2137e-11 Final line search alpha, max atom move = 1 1.2137e-11 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.44 | 19.44 | 19.44 | 0.0 | 90.52 Neigh | 0.33747 | 0.33747 | 0.33747 | 0.0 | 1.57 Comm | 0.38082 | 0.38082 | 0.38082 | 0.0 | 1.77 Output | 0.020826 | 0.020826 | 0.020826 | 0.0 | 0.10 Modify | 0.039304 | 0.039304 | 0.039304 | 0.0 | 0.18 Other | | 1.257 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 68 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 : 183216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183216 -312.91602 -312.91602 87.886173 -309.64969 176.36067 396.94754 -312.91602 0 183300 -312.91692 -312.91692 6.3538507 -0.32103474 4.1211524 15.261434 -312.91692 0 183400 -312.91695 -312.91695 -1.1009813 -1.7048311 3.310333 -4.9084458 -312.91695 0 183500 -312.91696 -312.91696 2.0331908 3.1155654 -2.0962468 5.0802538 -312.91696 0 183600 -312.91696 -312.91696 -0.75113256 -0.99949365 -0.67871247 -0.57519156 -312.91696 0 183700 -312.91696 -312.91696 -0.19631412 0.21797176 -0.3735761 -0.43333802 -312.91696 0 183800 -312.91696 -312.91696 0.2958675 -0.39642554 0.70549789 0.57853014 -312.91696 0 183900 -312.91696 -312.91696 0.010439294 0.0071938865 0.013115209 0.011008785 -312.91696 0 184000 -312.91696 -312.91696 3.3812465e-08 2.7781542e-07 2.411889e-07 -4.1756692e-07 -312.91696 0 184100 -312.91696 -312.91696 -3.0693013e-09 -4.0509663e-09 -3.7746683e-09 -1.3822693e-09 -312.91696 0 184196 -312.91696 -312.91696 4.9175242e-11 -5.2298208e-09 -2.9682207e-09 8.3455672e-09 -312.91696 0 Loop time of 16.5951 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.916019901 -312.916960902 -312.916960902 Force two-norm initial, final = 0.655454 1.397e-11 Force max component initial, final = 0.48174 1.0127e-11 Final line search alpha, max atom move = 1 1.0127e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.709 | 14.709 | 14.709 | 0.0 | 88.63 Neigh | 0.44564 | 0.44564 | 0.44564 | 0.0 | 2.69 Comm | 0.46941 | 0.46941 | 0.46941 | 0.0 | 2.83 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.038747 | 0.038747 | 0.038747 | 0.0 | 0.23 Other | | 0.9323 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 184196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184196 -312.88613 -312.88613 102.95673 -189.40174 132.38526 365.88669 -312.88613 0 184200 -312.88635 -312.88635 -289.42531 -324.03602 -394.04288 -150.19702 -312.88635 0 184300 -312.88681 -312.88681 -0.37735106 -2.5739762 -3.4507249 4.8926479 -312.88681 0 184400 -312.88683 -312.88683 1.222609 -1.3077713 -2.6531436 7.6287421 -312.88683 0 184500 -312.88683 -312.88683 0.9739011 1.3505958 0.24156196 1.3295455 -312.88683 0 184600 -312.88683 -312.88683 0.0010889357 0.0023486358 -0.0165318 0.017449971 -312.88683 0 184700 -312.88683 -312.88683 -0.0017122121 -0.001361637 -0.00088146329 -0.0028935359 -312.88683 0 184800 -312.88683 -312.88683 -0.00067174304 -0.00035507519 -0.00076274631 -0.00089740761 -312.88683 0 184900 -312.88683 -312.88683 -1.4398819e-06 -1.918922e-05 1.8730823e-05 -3.8612494e-06 -312.88683 0 185000 -312.88683 -312.88683 5.3791745e-09 3.2744018e-08 -1.2379275e-08 -4.2272192e-09 -312.88683 0 185029 -312.88683 -312.88683 2.3146396e-09 8.1211766e-09 3.6921104e-09 -4.8693684e-09 -312.88683 0 Loop time of 13.9818 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.88612649 -312.886833647 -312.886833647 Force two-norm initial, final = 0.532084 1.29941e-11 Force max component initial, final = 0.444107 9.86045e-12 Final line search alpha, max atom move = 1 9.86045e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.493 | 12.493 | 12.493 | 0.0 | 89.35 Neigh | 0.26561 | 0.26561 | 0.26561 | 0.0 | 1.90 Comm | 0.43449 | 0.43449 | 0.43449 | 0.0 | 3.11 Output | 0.020598 | 0.020598 | 0.020598 | 0.0 | 0.15 Modify | 0.022064 | 0.022064 | 0.022064 | 0.0 | 0.16 Other | | 0.7458 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 185029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185029 -312.86763 -312.86763 22.00386 -125.97668 70.311624 121.67663 -312.86763 0 185100 -312.86777 -312.86777 1.2782123 4.035379 1.1745013 -1.3752434 -312.86777 0 185200 -312.86778 -312.86778 0.19465944 0.49012286 -0.02573452 0.11958998 -312.86778 0 185300 -312.86778 -312.86778 0.47443441 0.0032312842 1.0917639 0.32830801 -312.86778 0 185400 -312.86778 -312.86778 0.26193307 0.36406166 0.74818222 -0.32644468 -312.86778 0 185500 -312.86778 -312.86778 4.4762732e-05 0.00014612336 0.00094225914 -0.00095409431 -312.86778 0 185600 -312.86778 -312.86778 -2.5254246e-05 -0.00010433086 0.00012956849 -0.00010100037 -312.86778 0 185700 -312.86778 -312.86778 -4.0851302e-06 -2.0791124e-06 -7.1702588e-07 -9.4592525e-06 -312.86778 0 185703 -312.86778 -312.86778 -7.3924918e-06 -2.5532091e-06 -1.2194965e-05 -7.4293013e-06 -312.86778 0 Loop time of 11.1641 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.867631339 -312.867776279 -312.867776279 Force two-norm initial, final = 0.234058 1.93372e-08 Force max component initial, final = 0.15293 1.48037e-08 Final line search alpha, max atom move = 1 1.48037e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 91.80 Neigh | 0.13713 | 0.13713 | 0.13713 | 0.0 | 1.23 Comm | 0.21192 | 0.21192 | 0.21192 | 0.0 | 1.90 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.01 Other | | 0.565 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185703 -312.86139 -312.86139 33.656442 29.458198 24.017189 47.493939 -312.86139 0 185800 -312.86142 -312.86142 0.39911918 0.19848142 0.8160037 0.18287242 -312.86142 0 185900 -312.86142 -312.86142 -0.076761414 0.45582335 -0.38560996 -0.30049763 -312.86142 0 186000 -312.86142 -312.86142 -0.21156962 -0.10181098 -0.36934204 -0.16355584 -312.86142 0 186100 -312.86142 -312.86142 0.054747031 -0.099941686 0.030706882 0.2334759 -312.86142 0 186200 -312.86142 -312.86142 0.00090523184 0.0060834367 0.00012770402 -0.0034954452 -312.86142 0 186300 -312.86142 -312.86142 2.9575086e-06 6.1768986e-06 1.0851186e-06 1.6105086e-06 -312.86142 0 186367 -312.86142 -312.86142 -2.3398859e-07 -2.7631546e-07 5.230786e-07 -9.487289e-07 -312.86142 0 Loop time of 11.0566 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.861394277 -312.8614216 -312.8614216 Force two-norm initial, final = 0.076942 2.48488e-09 Force max component initial, final = 0.0576575 1.15178e-09 Final line search alpha, max atom move = 1 1.15178e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9348 | 9.9348 | 9.9348 | 0.0 | 89.85 Neigh | 0.091383 | 0.091383 | 0.091383 | 0.0 | 0.83 Comm | 0.21957 | 0.21957 | 0.21957 | 0.0 | 1.99 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.01 Other | | 0.8093 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 186367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186367 -312.86927 -312.86927 -38.17698 -37.729318 -22.757912 -54.04371 -312.86927 0 186400 -312.8693 -312.8693 -0.36973492 -0.75545397 -0.78613409 0.43238331 -312.8693 0 186500 -312.8693 -312.8693 -0.35074943 0.031409909 -0.33140519 -0.752253 -312.8693 0 186600 -312.8693 -312.8693 0.0016472545 -0.13078421 -0.50519034 0.64091631 -312.8693 0 186700 -312.8693 -312.8693 0.11837984 0.3323368 0.12868159 -0.10587887 -312.8693 0 186800 -312.8693 -312.8693 0.16923437 -0.0030329808 0.23063913 0.28009696 -312.8693 0 186885 -312.8693 -312.8693 -9.3823833e-05 -0.00012236112 -0.00071476321 0.00055565283 -312.8693 0 Loop time of 8.58486 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.869274788 -312.869299727 -312.869299727 Force two-norm initial, final = 0.0867954 1.476e-06 Force max component initial, final = 0.0656119 8.67714e-07 Final line search alpha, max atom move = 1 8.67714e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7856 | 7.7856 | 7.7856 | 0.0 | 90.69 Neigh | 0.058207 | 0.058207 | 0.058207 | 0.0 | 0.68 Comm | 0.17451 | 0.17451 | 0.17451 | 0.0 | 2.03 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.01 Other | | 0.5652 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186885 -312.89051 -312.89051 -54.784434 73.267487 -77.742054 -159.87874 -312.89051 0 186900 -312.89065 -312.89065 -5.2457884 -11.531921 -2.5584682 -1.6469758 -312.89065 0 187000 -312.89069 -312.89069 2.5358699 2.3471051 -2.3866777 7.6471824 -312.89069 0 187100 -312.89069 -312.89069 0.36057797 -0.6879488 2.0427861 -0.27310338 -312.89069 0 187200 -312.89069 -312.89069 0.00459825 -0.066035053 1.1441235 -1.0642937 -312.89069 0 187300 -312.89069 -312.89069 -0.011925733 -0.020450963 0.048300661 -0.063626897 -312.89069 0 187400 -312.89069 -312.89069 -0.1358584 0.053057385 -0.19640408 -0.2642285 -312.89069 0 187500 -312.89069 -312.89069 -0.011947469 -0.011813148 0.0055722274 -0.029601486 -312.89069 0 187600 -312.89069 -312.89069 0.00065045927 0.0024480044 -0.00038267469 -0.00011395185 -312.89069 0 187700 -312.89069 -312.89069 7.7026468e-05 7.0266517e-05 9.4568377e-05 6.6244511e-05 -312.89069 0 187800 -312.89069 -312.89069 -1.1171536e-09 1.8006381e-08 1.7731708e-08 -3.908955e-08 -312.89069 0 187835 -312.89069 -312.89069 2.5700583e-08 2.0316511e-07 -1.0294133e-07 -2.3122027e-08 -312.89069 0 Loop time of 15.8107 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.890511146 -312.890693911 -312.890693911 Force two-norm initial, final = 0.238428 2.79868e-10 Force max component initial, final = 0.194091 2.46605e-10 Final line search alpha, max atom move = 1 2.46605e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.441 | 14.441 | 14.441 | 0.0 | 91.34 Neigh | 0.24841 | 0.24841 | 0.24841 | 0.0 | 1.57 Comm | 0.19077 | 0.19077 | 0.19077 | 0.0 | 1.21 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.01 Other | | 0.928 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187835 -312.92358 -312.92358 -69.023612 149.80292 -122.87361 -234.00014 -312.92358 0 187900 -312.92398 -312.92398 -0.59413085 -0.89139993 -1.5774617 0.68646907 -312.92398 0 188000 -312.92398 -312.92398 -0.14101291 -0.21192071 0.030049869 -0.24116789 -312.92398 0 188100 -312.92398 -312.92398 -0.21792469 0.18989847 -0.44827034 -0.3954022 -312.92398 0 188200 -312.92398 -312.92398 -0.005013891 0.057922946 0.030634935 -0.10359955 -312.92398 0 188300 -312.92398 -312.92398 7.4311295e-05 0.0042739007 0.0057396167 -0.0097905834 -312.92398 0 188400 -312.92398 -312.92398 -9.0332958e-05 -0.0001182448 -7.8678438e-05 -7.4075639e-05 -312.92398 0 188500 -312.92398 -312.92398 2.5390326e-08 9.1500521e-09 9.1696096e-08 -2.4675169e-08 -312.92398 0 188600 -312.92398 -312.92398 -7.0519999e-09 1.6439686e-08 -1.5430418e-08 -2.2165268e-08 -312.92398 0 188613 -312.92398 -312.92398 2.6094691e-09 4.6954978e-09 2.7897237e-09 3.4318573e-10 -312.92398 0 Loop time of 13.0046 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.923582285 -312.923984213 -312.923984213 Force two-norm initial, final = 0.37615 3.95925e-11 Force max component initial, final = 0.284052 1.08931e-11 Final line search alpha, max atom move = 1 1.08931e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.866 | 11.866 | 11.866 | 0.0 | 91.24 Neigh | 0.18168 | 0.18168 | 0.18168 | 0.0 | 1.40 Comm | 0.21379 | 0.21379 | 0.21379 | 0.0 | 1.64 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.01 Other | | 0.7415 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188613 -312.96567 -312.96567 -52.334945 259.57533 -156.36658 -260.21358 -312.96567 0 188700 -312.96626 -312.96626 2.4265949 3.4672847 1.8883359 1.924164 -312.96626 0 188800 -312.96626 -312.96626 -0.11123694 0.21653255 -0.47542065 -0.07482273 -312.96626 0 188900 -312.96626 -312.96626 0.029082837 0.07578469 -0.05852707 0.06999089 -312.96626 0 188996 -312.96626 -312.96626 -0.014090478 -0.0072283421 -0.022996998 -0.012046093 -312.96626 0 Loop time of 6.5958 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.965670597 -312.966264071 -312.966264071 Force two-norm initial, final = 0.493479 3.31793e-05 Force max component initial, final = 0.315841 2.7915e-05 Final line search alpha, max atom move = 1 2.7915e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8155 | 5.8155 | 5.8155 | 0.0 | 88.17 Neigh | 0.32235 | 0.32235 | 0.32235 | 0.0 | 4.89 Comm | 0.12975 | 0.12975 | 0.12975 | 0.0 | 1.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.01 Other | | 0.3274 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 188996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188996 -313.01332 -313.01332 -98.8325 243.87067 -212.97388 -327.39429 -313.01332 0 189000 -313.01385 -313.01385 22.149735 103.4547 -124.79331 87.787811 -313.01385 0 189100 -313.01419 -313.01419 -1.145207 -0.44536628 6.1026521 -9.0929069 -313.01419 0 189200 -313.01419 -313.01419 -0.39176738 0.10350824 -0.31633833 -0.96247205 -313.01419 0 189300 -313.01419 -313.01419 0.20480218 0.072094267 0.27763754 0.26467473 -313.01419 0 189400 -313.01419 -313.01419 -0.042701028 -0.092801077 -0.051216276 0.015914269 -313.01419 0 189500 -313.01419 -313.01419 4.3266922e-05 -9.9009792e-05 5.6072569e-05 0.00017273799 -313.01419 0 189504 -313.01419 -313.01419 -1.1236497e-05 -9.2587234e-05 -2.8017996e-05 8.6895739e-05 -313.01419 0 Loop time of 8.62783 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.013321836 -313.014194881 -313.014194881 Force two-norm initial, final = 0.569351 1.67936e-07 Force max component initial, final = 0.397352 1.12329e-07 Final line search alpha, max atom move = 1 1.12329e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6332 | 7.6332 | 7.6332 | 0.0 | 88.47 Neigh | 0.30276 | 0.30276 | 0.30276 | 0.0 | 3.51 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 1.53 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.01 Other | | 0.5587 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 52 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 : 189504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189504 -313.0628 -313.0628 -100.9302 277.34352 -247.8895 -332.2446 -313.0628 0 189600 -313.06373 -313.06373 -0.14917126 3.3102805 7.3176322 -11.075426 -313.06373 0 189700 -313.06374 -313.06374 -0.18963928 -0.13223952 -0.2151606 -0.22151773 -313.06374 0 189800 -313.06374 -313.06374 0.036770674 0.40631231 0.026636783 -0.32263707 -313.06374 0 189900 -313.06374 -313.06374 0.0043078503 0.0096152897 0.0046638985 -0.0013556375 -313.06374 0 190000 -313.06374 -313.06374 0.0084722636 0.0088446542 0.012056973 0.0045151639 -313.06374 0 190030 -313.06374 -313.06374 0.00012238654 -6.1200599e-05 -0.00030716222 0.00073552245 -313.06374 0 Loop time of 8.96479 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.062804817 -313.063738214 -313.063738214 Force two-norm initial, final = 0.615372 1.5198e-06 Force max component initial, final = 0.403183 8.92625e-07 Final line search alpha, max atom move = 1 8.92625e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8206 | 7.8206 | 7.8206 | 0.0 | 87.24 Neigh | 0.31354 | 0.31354 | 0.31354 | 0.0 | 3.50 Comm | 0.30418 | 0.30418 | 0.30418 | 0.0 | 3.39 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.01 Other | | 0.5253 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 190030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190030 -313.10696 -313.10696 -52.959612 363.7584 -256.93333 -265.7039 -313.10696 0 190100 -313.10766 -313.10766 7.5988101 19.9682 -10.260291 13.088522 -313.10766 0 190200 -313.10768 -313.10768 -0.4744966 -0.37268039 -0.3855413 -0.66526811 -313.10768 0 190300 -313.10768 -313.10768 0.12048511 0.052984782 -0.038631418 0.34710198 -313.10768 0 190376 -313.10768 -313.10768 -0.047055847 -0.071615841 -0.029230824 -0.040320875 -313.10768 0 Loop time of 6.02822 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.106955444 -313.107679111 -313.107679111 Force two-norm initial, final = 0.636551 0.000106086 Force max component initial, final = 0.441363 8.68566e-05 Final line search alpha, max atom move = 1 8.68566e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2092 | 5.2092 | 5.2092 | 0.0 | 86.41 Neigh | 0.2872 | 0.2872 | 0.2872 | 0.0 | 4.76 Comm | 0.12411 | 0.12411 | 0.12411 | 0.0 | 2.06 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.01 Other | | 0.4069 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 190376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190376 -313.13936 -313.13936 -105.70925 271.85771 -288.29538 -300.69006 -313.13936 0 190400 -313.13988 -313.13988 -4.0724622 1.8288255 -7.7357714 -6.3104407 -313.13988 0 190500 -313.13996 -313.13996 3.0525053 0.29077664 6.2586306 2.6081086 -313.13996 0 190600 -313.13997 -313.13997 1.7201753 3.8165497 -0.59656122 1.9405374 -313.13997 0 190700 -313.13997 -313.13997 -0.081288916 -1.1170052 0.21879579 0.65434262 -313.13997 0 190800 -313.13997 -313.13997 -0.33369134 0.17508428 -0.1915409 -0.98461739 -313.13997 0 190900 -313.13997 -313.13997 0.26184091 0.2141461 0.05962068 0.51175595 -313.13997 0 191000 -313.13997 -313.13997 -0.076955286 -0.10554864 -0.12405814 -0.001259083 -313.13997 0 191100 -313.13997 -313.13997 0.00083913149 0.0092252324 -0.0032929311 -0.0034149068 -313.13997 0 191200 -313.13997 -313.13997 0.0021248406 0.0046588811 0.0023162852 -0.00060064464 -313.13997 0 191300 -313.13997 -313.13997 -7.2773799e-06 0.00019074431 -0.00013677577 -7.5800679e-05 -313.13997 0 191400 -313.13997 -313.13997 -2.5173339e-06 -3.6667854e-06 -2.1826385e-06 -1.7025777e-06 -313.13997 0 191457 -313.13997 -313.13997 2.993037e-09 -8.842753e-08 1.2690948e-07 -2.9502836e-08 -313.13997 0 Loop time of 18.1279 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.139355619 -313.139972334 -313.139972334 Force two-norm initial, final = 0.608557 3.52217e-10 Force max component initial, final = 0.364812 1.53991e-10 Final line search alpha, max atom move = 1 1.53991e-10 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.59 | 16.59 | 16.59 | 0.0 | 91.52 Neigh | 0.28002 | 0.28002 | 0.28002 | 0.0 | 1.54 Comm | 0.21902 | 0.21902 | 0.21902 | 0.0 | 1.21 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.0021586 | 0.0021586 | 0.0021586 | 0.0 | 0.01 Other | | 1.036 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 50 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 : 191457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191457 -313.15405 -313.15405 9.8575043 363.29349 -255.90792 -77.813054 -313.15405 0 191500 -313.15424 -313.15424 -1.584547 -7.2023187 -2.2783817 4.7270595 -313.15424 0 191600 -313.15424 -313.15424 -0.87629959 -0.89096981 -0.37074685 -1.3671821 -313.15424 0 191700 -313.15424 -313.15424 0.45464731 -0.099531187 -0.3897054 1.8531785 -313.15424 0 191800 -313.15424 -313.15424 0.35564274 0.24879229 0.25615214 0.5619838 -313.15424 0 191900 -313.15424 -313.15424 0.004493629 -0.005474968 -0.0028835953 0.02183945 -313.15424 0 192000 -313.15424 -313.15424 -0.0024326882 -0.0026880716 -0.0017827535 -0.0028272395 -313.15424 0 192100 -313.15424 -313.15424 -8.8286694e-06 3.2917141e-06 -1.0055321e-05 -1.9722401e-05 -313.15424 0 192178 -313.15424 -313.15424 1.8050461e-05 2.9615655e-05 8.1099243e-06 1.6425803e-05 -313.15424 0 Loop time of 11.9637 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.154054023 -313.154240627 -313.154240627 Force two-norm initial, final = 0.548164 4.23907e-08 Force max component initial, final = 0.440703 3.59137e-08 Final line search alpha, max atom move = 1 3.59137e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 90.84 Neigh | 0.12265 | 0.12265 | 0.12265 | 0.0 | 1.03 Comm | 0.19835 | 0.19835 | 0.19835 | 0.0 | 1.66 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.01 Other | | 0.7726 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 24 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 : 192178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192178 -313.14444 -313.14444 -28.321929 235.15188 -280.05398 -40.063692 -313.14444 0 192200 -313.14458 -313.14458 -12.183389 -22.91946 -10.891101 -2.7396071 -313.14458 0 192300 -313.1446 -313.1446 -1.3745545 -1.4589735 -1.1851159 -1.479574 -313.1446 0 192400 -313.14461 -313.14461 -0.38497432 -2.6969492 0.95162228 0.59040397 -313.14461 0 192500 -313.14461 -313.14461 0.44109408 1.0508958 0.79941177 -0.52702529 -313.14461 0 192566 -313.14461 -313.14461 0.033715602 0.013264112 0.056269052 0.031613641 -313.14461 0 Loop time of 6.49958 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.144440043 -313.144606587 -313.144606587 Force two-norm initial, final = 0.447146 9.06214e-05 Force max component initial, final = 0.339731 6.82753e-05 Final line search alpha, max atom move = 1 6.82753e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9887 | 5.9887 | 5.9887 | 0.0 | 92.14 Neigh | 0.034379 | 0.034379 | 0.034379 | 0.0 | 0.53 Comm | 0.041653 | 0.041653 | 0.041653 | 0.0 | 0.64 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.01 Other | | 0.4338 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 192566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192566 -313.10622 -313.10622 47.612414 176.16185 -264.09108 230.76647 -313.10622 0 192600 -313.1067 -313.1067 15.357704 -6.0441704 30.551062 21.566221 -313.1067 0 192700 -313.10674 -313.10674 -0.050349719 -0.33921741 -0.37409882 0.56226708 -313.10674 0 192800 -313.10675 -313.10675 -0.48803926 -0.11326718 0.43843638 -1.789287 -313.10675 0 192900 -313.10675 -313.10675 -0.18970178 -0.01097701 0.13421666 -0.69234499 -313.10675 0 193000 -313.10675 -313.10675 0.005371274 0.020725869 0.069862336 -0.074474383 -313.10675 0 193100 -313.10675 -313.10675 0.0077817689 0.015785208 0.0028946438 0.0046654552 -313.10675 0 193200 -313.10675 -313.10675 0.0010544059 0.0021201107 0.00039571649 0.00064739048 -313.10675 0 193206 -313.10675 -313.10675 0.0034128502 0.0030992203 0.0040672315 0.0030720988 -313.10675 0 Loop time of 10.6619 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.106215061 -313.106747023 -313.106747023 Force two-norm initial, final = 0.483682 7.24818e-06 Force max component initial, final = 0.320355 4.93537e-06 Final line search alpha, max atom move = 1 4.93537e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7147 | 9.7147 | 9.7147 | 0.0 | 91.12 Neigh | 0.16801 | 0.16801 | 0.16801 | 0.0 | 1.58 Comm | 0.2314 | 0.2314 | 0.2314 | 0.0 | 2.17 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.01 Other | | 0.5462 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193206 -313.03995 -313.03995 135.8871 122.77908 -216.90974 501.79197 -313.03995 0 193300 -313.04167 -313.04167 1.9283466 0.5801464 2.6459129 2.5589806 -313.04167 0 193400 -313.04169 -313.04169 1.6884986 4.8750419 3.7352991 -3.5448452 -313.04169 0 193500 -313.04169 -313.04169 -1.5057955 -2.4355786 -0.37134757 -1.7104602 -313.04169 0 193600 -313.0417 -313.0417 0.88503632 0.70220283 0.53409027 1.4188158 -313.0417 0 193699 -313.0417 -313.0417 0.0048393414 0.012051055 0.011703715 -0.0092367461 -313.0417 0 Loop time of 8.47458 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.039953517 -313.04169561 -313.04169561 Force two-norm initial, final = 0.697378 3.52469e-05 Force max component initial, final = 0.608747 1.46214e-05 Final line search alpha, max atom move = 1 1.46214e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5032 | 7.5032 | 7.5032 | 0.0 | 88.54 Neigh | 0.30261 | 0.30261 | 0.30261 | 0.0 | 3.57 Comm | 0.090991 | 0.090991 | 0.090991 | 0.0 | 1.07 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.01 Other | | 0.5767 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 193699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193699 -312.94954 -312.94954 207.10444 75.231968 -160.05168 706.13303 -312.94954 0 193700 -312.94977 -312.94977 -127.09526 -110.26217 -172.51915 -98.504453 -312.94977 0 193800 -312.95274 -312.95274 0.79396085 -1.8498489 -0.93604192 5.1677734 -312.95274 0 193900 -312.95277 -312.95277 -0.65181487 3.8895924 -5.100087 -0.74495006 -312.95277 0 194000 -312.95277 -312.95277 -0.35844382 -0.33744697 -1.1133659 0.37548142 -312.95277 0 194100 -312.95277 -312.95277 -0.35053564 -0.11177327 0.22763829 -1.167472 -312.95277 0 194200 -312.95277 -312.95277 -0.02364959 -0.0079530584 -0.045942915 -0.017052798 -312.95277 0 194300 -312.95277 -312.95277 -0.00092398536 -0.00087575085 -0.0009463499 -0.00094985533 -312.95277 0 194400 -312.95277 -312.95277 -0.0003558067 -0.00048782594 -0.00041198437 -0.00016760979 -312.95277 0 194500 -312.95277 -312.95277 1.1025833e-07 1.0967466e-07 8.8545916e-08 1.3255441e-07 -312.95277 0 194600 -312.95277 -312.95277 9.5248978e-13 -4.8982466e-09 1.549631e-08 -1.0595205e-08 -312.95277 0 194618 -312.95277 -312.95277 -1.0145561e-08 -1.9411033e-08 7.8861023e-09 -1.8911753e-08 -312.95277 0 Loop time of 15.4851 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.949540434 -312.952769122 -312.952769122 Force two-norm initial, final = 0.909139 3.4503e-11 Force max component initial, final = 0.8568 2.35597e-11 Final line search alpha, max atom move = 1 2.35597e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.906 | 13.906 | 13.906 | 0.0 | 89.80 Neigh | 0.30464 | 0.30464 | 0.30464 | 0.0 | 1.97 Comm | 0.2448 | 0.2448 | 0.2448 | 0.0 | 1.58 Output | 0.016643 | 0.016643 | 0.016643 | 0.0 | 0.11 Modify | 0.001888 | 0.001888 | 0.001888 | 0.0 | 0.01 Other | | 1.011 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 194618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194618 -312.84042 -312.84042 165.26857 -74.221948 -164.45793 734.4856 -312.84042 0 194700 -312.84438 -312.84438 6.0970386 11.376806 -6.608545 13.522855 -312.84438 0 194800 -312.84447 -312.84447 -4.2389608 -2.4735999 -9.18637 -1.0569126 -312.84447 0 194900 -312.84447 -312.84447 -0.89844453 -1.8972167 -0.14801336 -0.65010355 -312.84447 0 195000 -312.84447 -312.84447 -0.64282341 -0.22636253 -0.032478776 -1.6696289 -312.84447 0 195100 -312.84447 -312.84447 0.053423929 0.032203714 0.077629299 0.050438774 -312.84447 0 195194 -312.84447 -312.84447 -0.0070888462 -0.021389963 -0.0058178045 0.0059412294 -312.84447 0 Loop time of 10.016 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.840420177 -312.844472781 -312.844472781 Force two-norm initial, final = 0.952764 2.845e-05 Force max component initial, final = 0.891454 2.59705e-05 Final line search alpha, max atom move = 1 2.59705e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6895 | 8.6895 | 8.6895 | 0.0 | 86.76 Neigh | 0.64523 | 0.64523 | 0.64523 | 0.0 | 6.44 Comm | 0.098 | 0.098 | 0.098 | 0.0 | 0.98 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.01 Other | | 0.582 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 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 : 195194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195194 -312.71826 -312.71826 183.65519 -151.44666 -130.30621 832.71844 -312.71826 0 195200 -312.72156 -312.72156 -64.351757 -149.51345 34.115882 -77.657704 -312.72156 0 195300 -312.72328 -312.72328 32.768961 35.642011 51.579085 11.085786 -312.72328 0 195400 -312.72329 -312.72329 2.5770563 1.0173694 3.6062795 3.1075201 -312.72329 0 195500 -312.72329 -312.72329 0.45138057 0.56468489 0.66777746 0.12167935 -312.72329 0 195600 -312.72329 -312.72329 -0.0078901168 -0.060811813 0.021092641 0.016048821 -312.72329 0 195700 -312.72329 -312.72329 -0.00030198578 0.001440072 -0.0029850673 0.00063903802 -312.72329 0 195780 -312.72329 -312.72329 -1.913466e-06 -1.0300694e-05 1.2660906e-05 -8.1006102e-06 -312.72329 0 Loop time of 9.99329 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.718259521 -312.723291531 -312.723291531 Force two-norm initial, final = 1.07851 2.22711e-08 Force max component initial, final = 1.01092 1.5375e-08 Final line search alpha, max atom move = 1 1.5375e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9949 | 8.9949 | 8.9949 | 0.0 | 90.01 Neigh | 0.38657 | 0.38657 | 0.38657 | 0.0 | 3.87 Comm | 0.15342 | 0.15342 | 0.15342 | 0.0 | 1.54 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.01 Other | | 0.457 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 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 : 195780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195780 -312.59061 -312.59061 166.48115 -248.62489 -107.79489 855.86325 -312.59061 0 195800 -312.59536 -312.59536 7.1709191 -10.381997 7.7521244 24.14263 -312.59536 0 195900 -312.59592 -312.59592 1.3301864 6.6201717 4.9536937 -7.5833062 -312.59592 0 196000 -312.59593 -312.59593 0.082646153 -1.1333567 0.23239275 1.1489024 -312.59593 0 196100 -312.59593 -312.59593 0.6316875 0.77449094 0.7716759 0.34889564 -312.59593 0 196200 -312.59593 -312.59593 0.052527703 -1.1792861 0.090293538 1.2465756 -312.59593 0 196300 -312.59593 -312.59593 0.059961181 0.12890658 0.042362514 0.0086144475 -312.59593 0 196400 -312.59593 -312.59593 -0.031717344 -0.17135015 0.053424898 0.02277322 -312.59593 0 196500 -312.59593 -312.59593 0.010108665 -0.018541047 0.040820065 0.0080469766 -312.59593 0 196600 -312.59593 -312.59593 -0.001021274 -0.00092189042 -0.0012712636 -0.0008706679 -312.59593 0 196700 -312.59593 -312.59593 -3.685463e-05 3.4894081e-05 -0.00011886781 -2.6590164e-05 -312.59593 0 196726 -312.59593 -312.59593 -1.6303929e-06 1.4381863e-05 1.8789601e-06 -2.1152001e-05 -312.59593 0 Loop time of 15.9125 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.590608814 -312.595929481 -312.595929481 Force two-norm initial, final = 1.13065 3.17434e-08 Force max component initial, final = 1.0393 2.56796e-08 Final line search alpha, max atom move = 1 2.56796e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.29 | 14.29 | 14.29 | 0.0 | 89.80 Neigh | 0.27673 | 0.27673 | 0.27673 | 0.0 | 1.74 Comm | 0.44522 | 0.44522 | 0.44522 | 0.0 | 2.80 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.022233 | 0.022233 | 0.022233 | 0.0 | 0.14 Other | | 0.8782 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 196726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196726 -312.46282 -312.46282 169.54157 -279.45709 -80.206445 868.28823 -312.46282 0 196800 -312.46809 -312.46809 -2.789395 25.136458 -15.297463 -18.20718 -312.46809 0 196900 -312.46827 -312.46827 -1.0928035 -2.13613 -0.30680135 -0.83547924 -312.46827 0 197000 -312.46827 -312.46827 0.10535281 0.16771936 0.14568981 0.002649278 -312.46827 0 197100 -312.46827 -312.46827 0.011660376 -0.034855886 0.08512858 -0.015291567 -312.46827 0 197200 -312.46827 -312.46827 0.00030547409 0.00031570315 0.00083406835 -0.00023334924 -312.46827 0 197300 -312.46827 -312.46827 1.8459156e-07 -2.8966593e-06 -3.4653642e-06 6.9157981e-06 -312.46827 0 197382 -312.46827 -312.46827 3.866724e-07 3.2128077e-07 4.2487356e-07 4.1386288e-07 -312.46827 0 Loop time of 11.2644 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.462822938 -312.468274938 -312.468274938 Force two-norm initial, final = 1.15205 9.39006e-10 Force max component initial, final = 1.05466 5.16187e-10 Final line search alpha, max atom move = 1 5.16187e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9894 | 9.9894 | 9.9894 | 0.0 | 88.68 Neigh | 0.55609 | 0.55609 | 0.55609 | 0.0 | 4.94 Comm | 0.18366 | 0.18366 | 0.18366 | 0.0 | 1.63 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.01 Other | | 0.5337 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 197382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197382 -312.34146 -312.34146 217.42511 -262.34673 36.901264 877.72081 -312.34146 0 197400 -312.34581 -312.34581 -25.169258 -14.685869 -36.545262 -24.276644 -312.34581 0 197500 -312.34656 -312.34656 -0.80414411 -2.3851136 -6.8627631 6.8354444 -312.34656 0 197600 -312.34656 -312.34656 -0.72983599 1.5836468 -0.42299026 -3.3501645 -312.34656 0 197700 -312.34656 -312.34656 -0.16193933 -0.69581459 0.31317248 -0.10317589 -312.34656 0 197800 -312.34656 -312.34656 -0.23808016 -0.14958079 -0.56643736 0.0017776588 -312.34656 0 197900 -312.34656 -312.34656 0.044806588 0.05574025 -0.016529169 0.095208681 -312.34656 0 198000 -312.34656 -312.34656 0.0023036485 0.0061267708 0.0059103425 -0.0051261678 -312.34656 0 198100 -312.34656 -312.34656 -1.4682215e-05 0.000839125 -0.00028496341 -0.00059820823 -312.34656 0 198140 -312.34656 -312.34656 -0.011449223 -0.0088289757 -0.012489283 -0.01302941 -312.34656 0 Loop time of 12.8283 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.341456201 -312.346562631 -312.346562631 Force two-norm initial, final = 1.15161 2.44885e-05 Force max component initial, final = 1.06644 1.5829e-05 Final line search alpha, max atom move = 1 1.5829e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 89.31 Neigh | 0.44953 | 0.44953 | 0.44953 | 0.0 | 3.50 Comm | 0.33892 | 0.33892 | 0.33892 | 0.0 | 2.64 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.01 Other | | 0.5816 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 198140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198140 -312.23167 -312.23167 189.88921 -224.43244 -43.272694 837.37276 -312.23167 0 198200 -312.23615 -312.23615 -8.8082046 5.0625169 -12.804579 -18.682551 -312.23615 0 198300 -312.23626 -312.23626 0.77200644 0.46985635 0.94398368 0.9021793 -312.23626 0 198400 -312.23626 -312.23626 1.9354664 0.7589281 2.3211713 2.7262997 -312.23626 0 198500 -312.23627 -312.23627 0.073298405 0.43658264 0.0040557343 -0.22074316 -312.23627 0 198600 -312.23627 -312.23627 0.064330501 0.041477238 -0.049476187 0.20099045 -312.23627 0 198700 -312.23627 -312.23627 -0.10114643 -0.10585612 -0.12339721 -0.074185978 -312.23627 0 198800 -312.23627 -312.23627 0.071194163 0.018919628 -0.023628246 0.21829111 -312.23627 0 198900 -312.23627 -312.23627 -0.0046705322 -0.0083329141 0.003477222 -0.0091559045 -312.23627 0 199000 -312.23627 -312.23627 -0.00017600282 -4.0121313e-05 -0.00019936538 -0.00028852176 -312.23627 0 199030 -312.23627 -312.23627 -8.0850766e-05 0.00041651885 -5.0158538e-05 -0.0006089126 -312.23627 0 Loop time of 15.0774 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.23167477 -312.236265552 -312.236265552 Force two-norm initial, final = 1.08746 1.56412e-06 Force max component initial, final = 1.01777 7.39993e-07 Final line search alpha, max atom move = 1 7.39993e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 87.82 Neigh | 0.56946 | 0.56946 | 0.56946 | 0.0 | 3.78 Comm | 0.34634 | 0.34634 | 0.34634 | 0.0 | 2.30 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.01 Other | | 0.918 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 199030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199030 -312.13719 -312.13719 156.85754 -203.92681 -28.462466 702.9619 -312.13719 0 199100 -312.14041 -312.14041 -25.29767 -18.899131 -44.799184 -12.194694 -312.14041 0 199200 -312.14057 -312.14057 -1.362489 -9.3790481 2.4728956 2.8186853 -312.14057 0 199300 -312.14059 -312.14059 -3.197361 -2.0741369 -2.1006277 -5.4173185 -312.14059 0 199400 -312.14059 -312.14059 -0.12428513 -0.33291507 -0.40027095 0.36033063 -312.14059 0 199500 -312.14059 -312.14059 -0.021648525 0.15619503 0.071473326 -0.29261393 -312.14059 0 199600 -312.14059 -312.14059 -0.00013839818 0.00087606679 0.0019324546 -0.003223716 -312.14059 0 199669 -312.14059 -312.14059 0.0085462681 0.0077765655 0.018294416 -0.00043217705 -312.14059 0 Loop time of 11.1221 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.137191065 -312.140588744 -312.140588744 Force two-norm initial, final = 0.919655 2.4408e-05 Force max component initial, final = 0.854696 2.22494e-05 Final line search alpha, max atom move = 1 2.22494e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6807 | 9.6807 | 9.6807 | 0.0 | 87.04 Neigh | 0.61018 | 0.61018 | 0.61018 | 0.0 | 5.49 Comm | 0.20051 | 0.20051 | 0.20051 | 0.0 | 1.80 Output | 0.016543 | 0.016543 | 0.016543 | 0.0 | 0.15 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.01 Other | | 0.6128 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199669 -312.05907 -312.05907 108.19746 -211.87907 -16.932744 553.4042 -312.05907 0 199700 -312.06098 -312.06098 -30.219679 -27.567142 -18.669913 -44.421983 -312.06098 0 199800 -312.0611 -312.0611 -13.744219 -11.671846 -13.897975 -15.662835 -312.0611 0 199900 -312.0611 -312.0611 -0.49694913 -0.18424613 -0.80440707 -0.50219419 -312.0611 0 200000 -312.0611 -312.0611 0.031450732 0.14887646 0.20384078 -0.25836505 -312.0611 0 200100 -312.0611 -312.0611 0.05619212 -0.0052860818 0.087450167 0.086412275 -312.0611 0 200200 -312.0611 -312.0611 0.00026356487 0.00055115844 -1.9628241e-05 0.00025916443 -312.0611 0 200213 -312.0611 -312.0611 -0.00024959588 -0.00090895053 0.0004252911 -0.0002651282 -312.0611 0 Loop time of 9.23294 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.059069988 -312.061100069 -312.061100069 Force two-norm initial, final = 0.744649 1.35174e-06 Force max component initial, final = 0.673071 1.10587e-06 Final line search alpha, max atom move = 1 1.10587e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0967 | 8.0967 | 8.0967 | 0.0 | 87.69 Neigh | 0.3501 | 0.3501 | 0.3501 | 0.0 | 3.79 Comm | 0.27714 | 0.27714 | 0.27714 | 0.0 | 3.00 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.01 Other | | 0.5077 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 65 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 : 200213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200213 -311.99804 -311.99804 138.499 -77.703145 22.695705 470.50444 -311.99804 0 200300 -311.99938 -311.99938 5.5461588 8.7561464 -6.0691215 13.951451 -311.99938 0 200400 -311.99939 -311.99939 0.24621236 -0.07325287 0.067641551 0.7442484 -311.99939 0 200500 -311.99939 -311.99939 -0.42670709 -0.15938793 -1.0786995 -0.042033827 -311.99939 0 200600 -311.99939 -311.99939 -0.11066027 -0.043668185 -0.11734517 -0.17096745 -311.99939 0 200635 -311.99939 -311.99939 3.7343652e-05 0.011489036 0.010323746 -0.021700751 -311.99939 0 Loop time of 7.1562 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.998036559 -311.999392485 -311.999392485 Force two-norm initial, final = 0.599541 3.27406e-05 Force max component initial, final = 0.572354 2.63983e-05 Final line search alpha, max atom move = 1 2.63983e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3535 | 6.3535 | 6.3535 | 0.0 | 88.78 Neigh | 0.24788 | 0.24788 | 0.24788 | 0.0 | 3.46 Comm | 0.10655 | 0.10655 | 0.10655 | 0.0 | 1.49 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.01 Other | | 0.4473 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 46 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 : 200635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200635 -311.9565 -311.9565 111.89492 -24.930075 25.860392 334.75444 -311.9565 0 200700 -311.95717 -311.95717 0.88642368 2.4873256 -1.2376297 1.4095751 -311.95717 0 200800 -311.95718 -311.95718 0.46100726 0.3355044 0.54902778 0.49848959 -311.95718 0 200900 -311.95718 -311.95718 0.15053192 0.54070278 0.0017893205 -0.090896347 -311.95718 0 200988 -311.95718 -311.95718 -0.00039306458 0.052972886 -0.025814879 -0.028337201 -311.95718 0 Loop time of 5.99712 on 1 procs for 353 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.956498696 -311.95718414 -311.95718414 Force two-norm initial, final = 0.422586 8.07591e-05 Force max component initial, final = 0.40731 6.44669e-05 Final line search alpha, max atom move = 1 6.44669e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1789 | 5.1789 | 5.1789 | 0.0 | 86.36 Neigh | 0.25836 | 0.25836 | 0.25836 | 0.0 | 4.31 Comm | 0.14369 | 0.14369 | 0.14369 | 0.0 | 2.40 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.01 Other | | 0.4153 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 200988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200988 -311.93522 -311.93522 -10.285965 -99.355323 -44.634665 113.13209 -311.93522 0 201000 -311.93532 -311.93532 -4.9641168 7.7649591 -4.3234966 -18.333813 -311.93532 0 201100 -311.93535 -311.93535 -0.37888963 -0.9717553 -0.23378675 0.06887316 -311.93535 0 201200 -311.93535 -311.93535 -0.49728936 -0.44575537 -0.11950995 -0.92660275 -311.93535 0 201300 -311.93535 -311.93535 -0.083920251 -0.71214896 0.39824975 0.062138456 -311.93535 0 201370 -311.93535 -311.93535 0.052857516 0.028102046 0.053565733 0.076904771 -311.93535 0 Loop time of 6.50776 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.935219025 -311.935347785 -311.935347785 Force two-norm initial, final = 0.196926 0.000124851 Force max component initial, final = 0.137677 9.35841e-05 Final line search alpha, max atom move = 1 9.35841e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7292 | 5.7292 | 5.7292 | 0.0 | 88.04 Neigh | 0.18719 | 0.18719 | 0.18719 | 0.0 | 2.88 Comm | 0.19372 | 0.19372 | 0.19372 | 0.0 | 2.98 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.3967 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201370 -311.93441 -311.93441 -52.341565 -93.144537 -4.3364616 -59.543696 -311.93441 0 201400 -311.93444 -311.93444 -0.37220738 0.18095451 0.31818601 -1.6157627 -311.93444 0 201500 -311.93444 -311.93444 -1.1462865 -0.03198211 -1.4756659 -1.9312114 -311.93444 0 201600 -311.93444 -311.93444 0.040803778 1.7674473 -0.2538591 -1.3911769 -311.93444 0 201700 -311.93444 -311.93444 0.1712221 0.41902644 0.16428147 -0.069641605 -311.93444 0 201800 -311.93444 -311.93444 -0.024717042 -0.095270092 0.043744217 -0.02262525 -311.93444 0 201900 -311.93444 -311.93444 -8.1296722e-05 -0.00056777568 -0.00019736627 0.00052125179 -311.93444 0 202000 -311.93444 -311.93444 -5.4566819e-06 -2.9344133e-06 -2.0371679e-06 -1.1398464e-05 -311.93444 0 202100 -311.93444 -311.93444 1.8154704e-07 3.6253882e-07 -6.1130879e-07 7.9341108e-07 -311.93444 0 202183 -311.93444 -311.93444 1.5628617e-08 1.2939282e-08 3.4421639e-08 -4.7506954e-10 -311.93444 0 Loop time of 13.4536 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.934414903 -311.934444865 -311.934444865 Force two-norm initial, final = 0.135768 4.54442e-11 Force max component initial, final = 0.113353 4.18859e-11 Final line search alpha, max atom move = 1 4.18859e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.447 | 12.447 | 12.447 | 0.0 | 92.52 Neigh | 0.034573 | 0.034573 | 0.034573 | 0.0 | 0.26 Comm | 0.1577 | 0.1577 | 0.1577 | 0.0 | 1.17 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.01 Other | | 0.8127 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 202183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202183 -311.95433 -311.95433 -40.496836 2.4867401 41.402927 -165.38018 -311.95433 0 202200 -311.95446 -311.95446 0.61545869 -2.983246 -5.0672418 9.8968638 -311.95446 0 202300 -311.95448 -311.95448 2.6110586 4.5230082 4.3797932 -1.0696255 -311.95448 0 202400 -311.95448 -311.95448 -0.023718674 -0.47373542 0.29677837 0.10580102 -311.95448 0 202500 -311.95448 -311.95448 -0.083175498 -0.083830358 -0.20730515 0.041609012 -311.95448 0 202600 -311.95448 -311.95448 -0.060372788 -0.045980211 -0.078985718 -0.056152434 -311.95448 0 202700 -311.95448 -311.95448 -1.3893249e-06 -3.1109189e-06 -1.0370929e-06 -1.9962782e-08 -311.95448 0 202800 -311.95448 -311.95448 -5.2893225e-08 -7.282505e-08 -3.321862e-08 -5.2636006e-08 -311.95448 0 202900 -311.95448 -311.95448 1.7967804e-08 2.7903601e-08 1.4407061e-08 1.1592751e-08 -311.95448 0 202923 -311.95448 -311.95448 7.6522899e-09 1.4102697e-08 -2.8137946e-10 9.1355522e-09 -311.95448 0 Loop time of 12.3526 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.95432788 -311.95448169 -311.95448169 Force two-norm initial, final = 0.212822 2.3456e-11 Force max component initial, final = 0.201246 1.71602e-11 Final line search alpha, max atom move = 1 1.71602e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.283 | 11.283 | 11.283 | 0.0 | 91.34 Neigh | 0.16974 | 0.16974 | 0.16974 | 0.0 | 1.37 Comm | 0.17967 | 0.17967 | 0.17967 | 0.0 | 1.45 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.18 Other | | 0.6982 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 40 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 : 202923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202923 -311.9943 -311.9943 -80.706074 36.715875 4.7053605 -283.53946 -311.9943 0 203000 -311.99482 -311.99482 -3.5251271 -5.3723565 2.3936872 -7.5967118 -311.99482 0 203100 -311.99484 -311.99484 2.0560418 3.4974456 0.21311965 2.4575601 -311.99484 0 203200 -311.99484 -311.99484 -0.29927856 -1.5387142 -0.52626557 1.1671441 -311.99484 0 203300 -311.99484 -311.99484 -1.00616 -0.6652409 -1.069904 -1.283335 -311.99484 0 203400 -311.99484 -311.99484 0.10587923 0.10361512 -0.016311067 0.23033364 -311.99484 0 203500 -311.99484 -311.99484 -0.0019872812 -0.0032742143 -0.00047615148 -0.0022114777 -311.99484 0 203552 -311.99484 -311.99484 -0.0010230987 -0.00111346 -0.000559503 -0.0013963332 -311.99484 0 Loop time of 10.6329 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.994301153 -311.994844167 -311.994844167 Force two-norm initial, final = 0.360529 2.28421e-06 Force max component initial, final = 0.345007 1.69904e-06 Final line search alpha, max atom move = 1 1.69904e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5235 | 9.5235 | 9.5235 | 0.0 | 89.57 Neigh | 0.26791 | 0.26791 | 0.26791 | 0.0 | 2.52 Comm | 0.2284 | 0.2284 | 0.2284 | 0.0 | 2.15 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.01 Other | | 0.6117 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203552 -312.05383 -312.05383 -79.51662 112.53449 29.480486 -380.56484 -312.05383 0 203600 -312.05481 -312.05481 -14.925196 -59.912576 -28.351083 43.48807 -312.05481 0 203700 -312.05489 -312.05489 6.6494913 11.475072 3.8255384 4.6478631 -312.05489 0 203800 -312.05489 -312.05489 0.11279445 0.035263324 0.071141496 0.23197854 -312.05489 0 203900 -312.05489 -312.05489 -0.039211968 0.073786001 0.073344732 -0.26476664 -312.05489 0 204000 -312.05489 -312.05489 -0.16005767 -0.18905877 -0.14888181 -0.14223243 -312.05489 0 204100 -312.05489 -312.05489 -0.00033791546 0.0029484885 -0.0011922509 -0.0027699839 -312.05489 0 204200 -312.05489 -312.05489 -0.00013409667 -0.00015856564 -0.00012788067 -0.00011584372 -312.05489 0 204300 -312.05489 -312.05489 -2.589655e-06 -4.7892132e-06 -2.7765155e-06 -2.032362e-07 -312.05489 0 204319 -312.05489 -312.05489 1.4225346e-07 -4.5807293e-07 4.4209261e-07 4.427407e-07 -312.05489 0 Loop time of 12.9869 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.053828234 -312.054888304 -312.054888304 Force two-norm initial, final = 0.502518 3.15731e-09 Force max component initial, final = 0.463003 6.12309e-10 Final line search alpha, max atom move = 1 6.12309e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.536 | 11.536 | 11.536 | 0.0 | 88.83 Neigh | 0.50949 | 0.50949 | 0.50949 | 0.0 | 3.92 Comm | 0.31471 | 0.31471 | 0.31471 | 0.0 | 2.42 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.01 Other | | 0.6248 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 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 : 204319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204319 -312.1314 -312.1314 -75.690945 221.70561 40.590912 -489.36936 -312.1314 0 204400 -312.13313 -312.13313 0.51885131 -6.3763687 11.07364 -3.1407176 -312.13313 0 204500 -312.13319 -312.13319 -2.9194092 0.89609354 -8.7519852 -0.90233582 -312.13319 0 204600 -312.13319 -312.13319 -0.31590245 -0.33089045 -1.015247 0.39843009 -312.13319 0 204700 -312.13319 -312.13319 0.11082903 -0.6720706 0.21709111 0.78746659 -312.13319 0 204800 -312.13319 -312.13319 -0.00037221478 0.0060291813 -0.002096392 -0.0050494337 -312.13319 0 204816 -312.13319 -312.13319 0.011303724 0.0064954325 0.015347 0.012068739 -312.13319 0 Loop time of 8.61146 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.131402143 -312.133186803 -312.133186803 Force two-norm initial, final = 0.677514 2.51504e-05 Force max component initial, final = 0.59529 1.86667e-05 Final line search alpha, max atom move = 1 1.86667e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.417 | 7.417 | 7.417 | 0.0 | 86.13 Neigh | 0.47316 | 0.47316 | 0.47316 | 0.0 | 5.49 Comm | 0.22409 | 0.22409 | 0.22409 | 0.0 | 2.60 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.01 Other | | 0.4961 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 204816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204816 -312.22443 -312.22443 -120.73038 230.59825 29.535907 -622.32529 -312.22443 0 204900 -312.22731 -312.22731 7.0603051 2.9590184 1.5013222 16.720575 -312.22731 0 205000 -312.22739 -312.22739 -0.92241721 0.70298794 1.5297208 -4.9999603 -312.22739 0 205100 -312.22739 -312.22739 0.11193561 3.6396854 -0.8150711 -2.4888075 -312.22739 0 205200 -312.2274 -312.2274 -0.13433994 0.16155291 -0.24098943 -0.3235833 -312.2274 0 205300 -312.2274 -312.2274 0.16694089 0.52794372 -0.42369694 0.39657591 -312.2274 0 205400 -312.2274 -312.2274 0.19252468 0.029694195 0.54984841 -0.0019685581 -312.2274 0 205500 -312.2274 -312.2274 0.0047413277 0.06377604 0.027857789 -0.077409846 -312.2274 0 205600 -312.2274 -312.2274 -0.017173536 -0.016139179 -0.0046526726 -0.030728754 -312.2274 0 205700 -312.2274 -312.2274 1.4961031e-06 1.9746108e-06 1.2847105e-06 1.228988e-06 -312.2274 0 205800 -312.2274 -312.2274 -1.7929063e-07 -3.1547551e-07 -2.3910107e-07 1.6704698e-08 -312.2274 0 205817 -312.2274 -312.2274 -1.3780988e-07 -1.5054947e-07 -2.018514e-07 -6.1028763e-08 -312.2274 0 Loop time of 17.1681 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.224431991 -312.227396643 -312.227396643 Force two-norm initial, final = 0.834624 3.15825e-10 Force max component initial, final = 0.756909 2.45455e-10 Final line search alpha, max atom move = 1 2.45455e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.135 | 15.135 | 15.135 | 0.0 | 88.16 Neigh | 0.74709 | 0.74709 | 0.74709 | 0.0 | 4.35 Comm | 0.35509 | 0.35509 | 0.35509 | 0.0 | 2.07 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.01 Other | | 0.9287 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 205817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205817 -312.33145 -312.33145 -176.36824 245.92486 -1.2329303 -773.79664 -312.33145 0 205900 -312.33558 -312.33558 -6.3840067 -1.7949865 -4.2731878 -13.083846 -312.33558 0 206000 -312.33569 -312.33569 -1.9965761 -2.2671277 -2.0673487 -1.6552519 -312.33569 0 206100 -312.3357 -312.3357 -0.098867345 -0.7641472 -0.50391827 0.97146344 -312.3357 0 206200 -312.3357 -312.3357 -0.0025036051 0.036467815 -0.0011498343 -0.042828796 -312.3357 0 206300 -312.3357 -312.3357 0.00029149945 0.014443859 -0.0097095536 -0.0038598075 -312.3357 0 206388 -312.3357 -312.3357 -9.7836185e-06 0.00012670381 -2.311365e-05 -0.00013294102 -312.3357 0 Loop time of 10.0171 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.331451361 -312.335695837 -312.335695837 Force two-norm initial, final = 1.01652 2.26151e-07 Force max component initial, final = 0.940893 1.6167e-07 Final line search alpha, max atom move = 1 1.6167e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6726 | 8.6726 | 8.6726 | 0.0 | 86.58 Neigh | 0.49467 | 0.49467 | 0.49467 | 0.0 | 4.94 Comm | 0.17585 | 0.17585 | 0.17585 | 0.0 | 1.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.01 Other | | 0.6726 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 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 : 206388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206388 -312.45053 -312.45053 -202.57218 234.34451 -31.022984 -811.03807 -312.45053 0 206400 -312.45413 -312.45413 -88.50841 -122.4899 -24.905801 -118.12953 -312.45413 0 206500 -312.45525 -312.45525 -0.16667843 -2.5807371 -1.0459188 3.1266206 -312.45525 0 206600 -312.45526 -312.45526 -0.025211705 0.088557338 0.15656309 -0.32075555 -312.45526 0 206700 -312.45527 -312.45527 0.24871151 0.18706851 0.47210218 0.086963856 -312.45527 0 206800 -312.45527 -312.45527 0.17748576 0.46449135 0.061145925 0.0068199921 -312.45527 0 206900 -312.45527 -312.45527 -0.038735403 -0.07209596 -0.048053639 0.0039433901 -312.45527 0 206979 -312.45527 -312.45527 -0.0018688939 0.0068036484 -0.015244682 0.0028343517 -312.45527 0 Loop time of 10.181 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.450527341 -312.455265395 -312.455265395 Force two-norm initial, final = 1.06132 2.4793e-05 Force max component initial, final = 0.985822 1.85259e-05 Final line search alpha, max atom move = 1 1.85259e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8553 | 8.8553 | 8.8553 | 0.0 | 86.98 Neigh | 0.42065 | 0.42065 | 0.42065 | 0.0 | 4.13 Comm | 0.17601 | 0.17601 | 0.17601 | 0.0 | 1.73 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.01 Other | | 0.7277 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206979 -312.57604 -312.57604 -154.82501 260.56946 74.517043 -799.56154 -312.57604 0 207000 -312.58 -312.58 107.79531 136.83976 132.60824 53.937918 -312.58 0 207100 -312.58093 -312.58093 3.7694758 7.4566577 3.4634202 0.38834954 -312.58093 0 207200 -312.58096 -312.58096 2.7945423 2.873318 5.4239341 0.086374751 -312.58096 0 207300 -312.58096 -312.58096 2.0261522 2.2560607 1.1439058 2.6784902 -312.58096 0 207400 -312.58096 -312.58096 -0.69807046 -1.0382027 -0.24644972 -0.80955892 -312.58096 0 207500 -312.58096 -312.58096 0.0092500226 -0.018422328 0.012467043 0.033705353 -312.58096 0 207600 -312.58096 -312.58096 0.0010360274 0.0030859531 0.00075169256 -0.00072956357 -312.58096 0 207700 -312.58096 -312.58096 0.00069740199 -0.0017427421 0.0011231646 0.0027117836 -312.58096 0 207800 -312.58096 -312.58096 -8.1751386e-08 -2.8461365e-08 -2.1212409e-07 -4.6687038e-09 -312.58096 0 207900 -312.58096 -312.58096 -2.7929112e-09 -1.0687806e-08 5.2184963e-09 -2.9094238e-09 -312.58096 0 207975 -312.58096 -312.58096 3.5436779e-09 1.3177476e-09 4.2795759e-09 5.0337102e-09 -312.58096 0 Loop time of 16.9269 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.57604058 -312.580962608 -312.580962608 Force two-norm initial, final = 1.06223 8.59805e-12 Force max component initial, final = 0.971545 6.11771e-12 Final line search alpha, max atom move = 1 6.11771e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.886 | 14.886 | 14.886 | 0.0 | 87.94 Neigh | 0.59563 | 0.59563 | 0.59563 | 0.0 | 3.52 Comm | 0.39809 | 0.39809 | 0.39809 | 0.0 | 2.35 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.018343 | 0.018343 | 0.018343 | 0.0 | 0.11 Other | | 1.028 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 207975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207975 -312.70169 -312.70169 -152.44155 233.51325 99.910908 -790.7488 -312.70169 0 208000 -312.70584 -312.70584 -14.83102 -0.75616038 46.400901 -90.137801 -312.70584 0 208100 -312.70659 -312.70659 -10.303137 -1.7297938 -21.726082 -7.4535362 -312.70659 0 208200 -312.70666 -312.70666 0.49782698 -2.1379849 1.875437 1.7560289 -312.70666 0 208300 -312.70667 -312.70667 -0.040679583 -0.07192797 -1.460167 1.4100562 -312.70667 0 208400 -312.70667 -312.70667 0.23260886 0.87718182 0.51100262 -0.69035786 -312.70667 0 208500 -312.70667 -312.70667 0.012602518 0.004598287 0.0093773991 0.023831868 -312.70667 0 208600 -312.70667 -312.70667 -0.010963225 -0.026561149 -0.016879957 0.01055143 -312.70667 0 208601 -312.70667 -312.70667 -0.0054637129 -0.0028435777 -0.0022955806 -0.01125198 -312.70667 0 Loop time of 10.8577 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.701686071 -312.706665627 -312.706665627 Force two-norm initial, final = 1.04605 1.48513e-05 Force max component initial, final = 0.960581 1.36717e-05 Final line search alpha, max atom move = 1 1.36717e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4362 | 9.4362 | 9.4362 | 0.0 | 86.91 Neigh | 0.63882 | 0.63882 | 0.63882 | 0.0 | 5.88 Comm | 0.19901 | 0.19901 | 0.19901 | 0.0 | 1.83 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.01 Other | | 0.5822 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 208601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208601 -312.82135 -312.82135 -142.50194 185.91183 129.60048 -743.01812 -312.82135 0 208700 -312.82582 -312.82582 -12.229035 -4.3943133 -13.404514 -18.888278 -312.82582 0 208800 -312.8259 -312.8259 -0.5236062 -0.035978786 1.373647 -2.9084869 -312.8259 0 208900 -312.8259 -312.8259 -0.21537824 -0.12668826 -0.35197234 -0.16747411 -312.8259 0 209000 -312.8259 -312.8259 0.052718055 0.095469273 -0.016096451 0.078781343 -312.8259 0 209002 -312.8259 -312.8259 -0.014472866 -0.027296853 -0.032888141 0.016766396 -312.8259 0 Loop time of 7.15302 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.821353319 -312.825903301 -312.825903301 Force two-norm initial, final = 0.979472 6.07788e-05 Force max component initial, final = 0.902369 3.99313e-05 Final line search alpha, max atom move = 1 3.99313e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1729 | 6.1729 | 6.1729 | 0.0 | 86.30 Neigh | 0.41768 | 0.41768 | 0.41768 | 0.0 | 5.84 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 1.53 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01 Other | | 0.4521 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 209002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209002 -312.92887 -312.92887 -193.69471 71.8373 137.3851 -790.30652 -312.92887 0 209100 -312.93339 -312.93339 -4.425245 11.618698 -7.2266233 -17.66781 -312.93339 0 209200 -312.93343 -312.93343 1.9684587 1.9442217 4.9292439 -0.96808963 -312.93343 0 209300 -312.93344 -312.93344 0.27830595 -0.32163199 2.4669323 -1.3103825 -312.93344 0 209400 -312.93344 -312.93344 -0.17347967 -0.14747552 -0.068904471 -0.30405904 -312.93344 0 209500 -312.93344 -312.93344 -0.0085346852 0.0067595642 -0.015766517 -0.016597102 -312.93344 0 209533 -312.93344 -312.93344 0.0018530778 0.0090905655 -0.0066854214 0.0031540894 -312.93344 0 Loop time of 9.28128 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.928871303 -312.933440388 -312.933440388 Force two-norm initial, final = 1.00764 1.73805e-05 Force max component initial, final = 0.959579 1.10321e-05 Final line search alpha, max atom move = 1 1.10321e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1224 | 8.1224 | 8.1224 | 0.0 | 87.51 Neigh | 0.53638 | 0.53638 | 0.53638 | 0.0 | 5.78 Comm | 0.091634 | 0.091634 | 0.091634 | 0.0 | 0.99 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.01 Other | | 0.5297 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209533 -313.02032 -313.02032 -133.25766 -37.074013 190.95401 -553.65299 -313.02032 0 209600 -313.02357 -313.02357 -1.7605868 5.0714115 -23.108249 12.755077 -313.02357 0 209700 -313.02366 -313.02366 -3.0949071 4.9938982 4.7762184 -19.054838 -313.02366 0 209800 -313.02368 -313.02368 2.0387069 2.2502384 3.9748495 -0.1089673 -313.02368 0 209900 -313.02368 -313.02368 0.076182996 0.026943354 -0.06469393 0.26629956 -313.02368 0 210000 -313.02368 -313.02368 -0.16576313 -0.099714542 0.10883811 -0.50641295 -313.02368 0 210100 -313.02368 -313.02368 0.033580567 0.079730215 -0.049887887 0.070899374 -313.02368 0 210200 -313.02368 -313.02368 -0.019841276 -0.044375129 0.0161306 -0.0312793 -313.02368 0 210300 -313.02368 -313.02368 -0.0041635972 -0.0029088345 -0.0021759985 -0.0074059587 -313.02368 0 210400 -313.02368 -313.02368 -4.6525487e-07 -5.0132025e-06 -1.5138203e-06 5.1312582e-06 -313.02368 0 210500 -313.02368 -313.02368 -7.4765555e-09 6.9630453e-09 4.7686479e-08 -7.707919e-08 -313.02368 0 210540 -313.02368 -313.02368 -2.663941e-11 -1.6636848e-10 4.8826663e-09 -4.796216e-09 -313.02368 0 Loop time of 17.2529 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.020321805 -313.023678292 -313.023678292 Force two-norm initial, final = 0.739963 9.74869e-12 Force max component initial, final = 0.672007 5.92377e-12 Final line search alpha, max atom move = 1 5.92377e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.595 | 15.595 | 15.595 | 0.0 | 90.39 Neigh | 0.55587 | 0.55587 | 0.55587 | 0.0 | 3.22 Comm | 0.36923 | 0.36923 | 0.36923 | 0.0 | 2.14 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.13 Other | | 0.7096 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 210540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210540 -313.08918 -313.08918 -94.057365 -67.125598 260.12942 -475.17591 -313.08918 0 210600 -313.0907 -313.0907 7.4628111 5.9488901 6.2403859 10.199157 -313.0907 0 210700 -313.0908 -313.0908 -1.0370295 -2.1804548 -0.99884788 0.068214186 -313.0908 0 210800 -313.0908 -313.0908 -0.31043822 -0.36138084 0.3142968 -0.88423062 -313.0908 0 210900 -313.0908 -313.0908 -0.20406756 1.7459765 -0.98214374 -1.3760354 -313.0908 0 211000 -313.0908 -313.0908 -0.029081234 -0.043077966 -0.0090456241 -0.035120113 -313.0908 0 211100 -313.0908 -313.0908 -0.011551063 -0.0045760331 -0.028015484 -0.0020616706 -313.0908 0 211200 -313.0908 -313.0908 -6.187055e-05 2.1058848e-05 -8.7690396e-05 -0.0001189801 -313.0908 0 211224 -313.0908 -313.0908 0.00017614247 0.00025823605 0.00011332148 0.00015686986 -313.0908 0 Loop time of 11.8536 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.089179465 -313.090801868 -313.090801868 Force two-norm initial, final = 0.678644 4.74052e-07 Force max component initial, final = 0.576578 3.13314e-07 Final line search alpha, max atom move = 1 3.13314e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 88.44 Neigh | 0.4252 | 0.4252 | 0.4252 | 0.0 | 3.59 Comm | 0.37232 | 0.37232 | 0.37232 | 0.0 | 3.14 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.17 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.01 Other | | 0.5513 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 211224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211224 -313.1292 -313.1292 -87.109494 -174.19645 249.81579 -336.94783 -313.1292 0 211300 -313.12997 -313.12997 9.6576438 23.097256 7.5605394 -1.6848637 -313.12997 0 211400 -313.12998 -313.12998 1.1354889 3.8297893 2.0296282 -2.452951 -313.12998 0 211500 -313.12999 -313.12999 -1.9467192 -1.00424 -3.0579943 -1.7779234 -313.12999 0 211600 -313.12999 -313.12999 -0.059876196 -0.82025349 0.77306956 -0.13244466 -313.12999 0 211700 -313.12999 -313.12999 -0.046100947 -0.14988464 -0.059203789 0.070785593 -313.12999 0 211720 -313.12999 -313.12999 -0.022477895 -0.023757416 0.021100862 -0.064777132 -313.12999 0 Loop time of 8.42337 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.129197846 -313.129986153 -313.129986153 Force two-norm initial, final = 0.558785 9.76553e-05 Force max component initial, final = 0.408798 7.85982e-05 Final line search alpha, max atom move = 1 7.85982e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.359 | 7.359 | 7.359 | 0.0 | 87.36 Neigh | 0.30643 | 0.30643 | 0.30643 | 0.0 | 3.64 Comm | 0.16369 | 0.16369 | 0.16369 | 0.0 | 1.94 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.017335 | 0.017335 | 0.017335 | 0.0 | 0.21 Other | | 0.5767 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 52 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 : 211720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211720 -313.14066 -313.14066 -39.12051 -267.8775 250.36445 -99.84848 -313.14066 0 211800 -313.14081 -313.14081 0.21956452 3.0304378 -2.5957724 0.22402814 -313.14081 0 211900 -313.14081 -313.14081 -0.076584424 -0.17670413 -1.3728106 1.3197615 -313.14081 0 212000 -313.14081 -313.14081 -0.16638183 -0.11993711 -0.011746606 -0.36746179 -313.14081 0 212100 -313.14081 -313.14081 -0.026399841 0.059085006 -0.067317886 -0.070966644 -313.14081 0 212200 -313.14081 -313.14081 -0.00041500948 0.00090610281 -0.0012113666 -0.00093976462 -313.14081 0 212300 -313.14081 -313.14081 -0.0008286032 -0.0022806263 0.0036749188 -0.0038801021 -313.14081 0 212400 -313.14081 -313.14081 -2.9031774e-05 0.00013743221 -0.00023985741 1.5329877e-05 -313.14081 0 212500 -313.14081 -313.14081 9.2466853e-08 2.4019387e-07 3.0486099e-08 6.7205904e-09 -313.14081 0 212600 -313.14081 -313.14081 1.7975753e-08 3.3768454e-08 -5.3590151e-09 2.551782e-08 -313.14081 0 212642 -313.14081 -313.14081 -6.8429549e-09 -9.5112177e-09 -1.1637861e-09 -9.8538608e-09 -313.14081 0 Loop time of 16.194 on 1 procs for 922 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 = -313.140658051 -313.140812668 -313.140812668 Force two-norm initial, final = 0.462077 1.87554e-11 Force max component initial, final = 0.32496 1.19537e-11 Final line search alpha, max atom move = 1 1.19537e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.857 | 14.857 | 14.857 | 0.0 | 91.74 Neigh | 0.095133 | 0.095133 | 0.095133 | 0.0 | 0.59 Comm | 0.37717 | 0.37717 | 0.37717 | 0.0 | 2.33 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.01 Other | | 0.8624 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 212642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212642 -313.12683 -313.12683 -8.9011598 -358.28625 258.27401 73.308768 -313.12683 0 212700 -313.12701 -313.12701 -1.0160154 -0.70949698 -2.05571 -0.28283918 -313.12701 0 212800 -313.12701 -313.12701 0.007897134 0.6814961 -0.4969896 -0.1608151 -313.12701 0 212900 -313.12701 -313.12701 -0.0072637654 0.0022103107 -0.03381275 0.0098111435 -313.12701 0 213000 -313.12701 -313.12701 -3.4704805e-05 -0.00035760152 -0.0010998418 0.0013533289 -313.12701 0 213100 -313.12701 -313.12701 -1.6241459e-07 -6.650767e-07 -1.0436694e-07 2.8219988e-07 -313.12701 0 213104 -313.12701 -313.12701 5.7609606e-06 -3.4410519e-07 1.5593329e-05 2.0336583e-06 -313.12701 0 Loop time of 8.1415 on 1 procs for 462 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 = -313.126830083 -313.127006755 -313.127006755 Force two-norm initial, final = 0.54389 2.32633e-08 Force max component initial, final = 0.434611 1.89096e-08 Final line search alpha, max atom move = 1 1.89096e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3791 | 7.3791 | 7.3791 | 0.0 | 90.64 Neigh | 0.069527 | 0.069527 | 0.069527 | 0.0 | 0.85 Comm | 0.18572 | 0.18572 | 0.18572 | 0.0 | 2.28 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.01 Other | | 0.506 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213104 -313.08911 -313.08911 59.844089 17.19748 -74.218465 236.55325 -313.08911 0 213200 -313.08958 -313.08958 -1.6939035 -1.9439895 -2.0396988 -1.0980223 -313.08958 0 213300 -313.08958 -313.08958 0.63919029 -0.52108918 0.55995472 1.8787053 -313.08958 0 213400 -313.08958 -313.08958 -0.00018434255 0.00029774691 -0.00040528817 -0.00044548641 -313.08958 0 213500 -313.08958 -313.08958 1.3745539e-05 -9.492369e-05 -7.6028856e-05 0.00021218916 -313.08958 0 213600 -313.08958 -313.08958 -2.5019382e-08 -2.2546726e-07 1.0125612e-07 4.915299e-08 -313.08958 0 213687 -313.08958 -313.08958 -4.8720107e-09 -1.2919216e-08 1.9695354e-09 -3.6663518e-09 -313.08958 0 Loop time of 10.3347 on 1 procs for 583 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 = -313.089112628 -313.089581293 -313.089581293 Force two-norm initial, final = 0.313296 2.21105e-11 Force max component initial, final = 0.286943 1.56723e-11 Final line search alpha, max atom move = 1 1.56723e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.358 | 9.358 | 9.358 | 0.0 | 90.55 Neigh | 0.16966 | 0.16966 | 0.16966 | 0.0 | 1.64 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 1.04 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.21 Other | | 0.6779 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213687 -313.04917 -313.04917 63.645975 -290.60271 231.48819 250.05244 -313.04917 0 213700 -313.04967 -313.04967 -21.223249 -18.367141 -0.16495433 -45.137651 -313.04967 0 213800 -313.04979 -313.04979 -5.4932566 2.2058161 -5.1278838 -13.557702 -313.04979 0 213900 -313.0498 -313.0498 -2.7639084 -3.3927764 -2.7082612 -2.1906877 -313.0498 0 214000 -313.0498 -313.0498 -0.55139656 -0.096903664 0.16431284 -1.7215989 -313.0498 0 214100 -313.0498 -313.0498 0.019312624 0.240112 -0.42361905 0.24144493 -313.0498 0 214200 -313.0498 -313.0498 0.0028397043 -0.21253333 -0.24100131 0.46205375 -313.0498 0 214300 -313.0498 -313.0498 -0.028038892 0.21546428 -0.15638961 -0.14319135 -313.0498 0 214400 -313.0498 -313.0498 0.091839802 -0.058794449 0.40233679 -0.068022934 -313.0498 0 214500 -313.0498 -313.0498 -0.0009258569 -0.019099736 -0.0067103196 0.023032485 -313.0498 0 214600 -313.0498 -313.0498 -1.3493335e-05 0.00024837133 -0.00026511127 -2.3740062e-05 -313.0498 0 214629 -313.0498 -313.0498 0.00039623949 0.00011957524 0.00062785572 0.00044128749 -313.0498 0 Loop time of 16.8672 on 1 procs for 942 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 = -313.04917136 -313.049796877 -313.049796877 Force two-norm initial, final = 0.550829 1.01302e-06 Force max component initial, final = 0.352534 7.61556e-07 Final line search alpha, max atom move = 1 7.61556e-07 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 89.54 Neigh | 0.52795 | 0.52795 | 0.52795 | 0.0 | 3.13 Comm | 0.3129 | 0.3129 | 0.3129 | 0.0 | 1.86 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 0.01 Other | | 0.9216 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 214629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214629 -312.99924 -312.99924 129.07807 -306.5282 250.75902 443.00341 -312.99924 0 214700 -313.00049 -313.00049 -50.576488 -96.183668 -57.762583 2.216787 -313.00049 0 214800 -313.00056 -313.00056 0.19701675 -1.0990092 2.6171367 -0.92707723 -313.00056 0 214900 -313.00056 -313.00056 1.7794131 -0.49649137 1.1645593 4.6701714 -313.00056 0 215000 -313.00056 -313.00056 -0.071579207 -0.20393271 -0.1486191 0.13781419 -313.00056 0 215100 -313.00056 -313.00056 -0.085397057 -0.2486119 -0.1617268 0.15414753 -313.00056 0 215200 -313.00056 -313.00056 -0.12580507 -0.23363106 -0.0024077829 -0.14137638 -313.00056 0 215300 -313.00056 -313.00056 -0.002240766 0.040093742 0.002375204 -0.049191245 -313.00056 0 215400 -313.00056 -313.00056 0.0050310437 0.0047771712 0.0085517093 0.0017642507 -313.00056 0 215500 -313.00056 -313.00056 -8.0753737e-05 -6.6713189e-05 -9.7166182e-05 -7.8381839e-05 -313.00056 0 215600 -313.00056 -313.00056 7.1702239e-07 4.169478e-06 -2.1554961e-06 1.3708525e-07 -313.00056 0 215678 -313.00056 -313.00056 -2.9900444e-08 -7.623179e-08 2.3663537e-09 -1.5835894e-08 -313.00056 0 Loop time of 18.6241 on 1 procs for 1049 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 = -312.999244332 -313.000561363 -313.000561363 Force two-norm initial, final = 0.730821 1.58084e-10 Force max component initial, final = 0.53746 9.25374e-11 Final line search alpha, max atom move = 1 9.25374e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.081 | 17.081 | 17.081 | 0.0 | 91.72 Neigh | 0.35746 | 0.35746 | 0.35746 | 0.0 | 1.92 Comm | 0.27375 | 0.27375 | 0.27375 | 0.0 | 1.47 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.022646 | 0.022646 | 0.022646 | 0.0 | 0.12 Other | | 0.8884 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 67 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 : 215678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215678 -312.94682 -312.94682 105.84725 -299.86167 218.23022 399.17321 -312.94682 0 215700 -312.94796 -312.94796 20.825364 19.049446 0.054239804 43.372408 -312.94796 0 215800 -312.94825 -312.94825 -3.4900748 -8.2022377 -3.3950907 1.127104 -312.94825 0 215900 -312.94828 -312.94828 1.8334813 2.6335123 0.4066258 2.4603057 -312.94828 0 216000 -312.94828 -312.94828 2.0742653 1.3835988 1.9408823 2.8983149 -312.94828 0 216100 -312.94828 -312.94828 -0.014302054 -0.0062739478 -0.020134673 -0.016497541 -312.94828 0 216200 -312.94828 -312.94828 0.0043106565 0.0096357816 0.0011669172 0.0021292708 -312.94828 0 216244 -312.94828 -312.94828 6.7281966e-06 -1.1251111e-05 -4.3330999e-06 3.57688e-05 -312.94828 0 Loop time of 10.4394 on 1 procs for 566 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 = -312.946824731 -312.948279752 -312.948279752 Force two-norm initial, final = 0.672759 7.91165e-08 Force max component initial, final = 0.484396 4.34005e-08 Final line search alpha, max atom move = 1 4.34005e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9863 | 8.9863 | 8.9863 | 0.0 | 86.08 Neigh | 0.51736 | 0.51736 | 0.51736 | 0.0 | 4.96 Comm | 0.23637 | 0.23637 | 0.23637 | 0.0 | 2.26 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.037783 | 0.037783 | 0.037783 | 0.0 | 0.36 Other | | 0.6614 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 216244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216244 -312.89791 -312.89791 101.03527 -249.66503 191.9116 360.85923 -312.89791 0 216300 -312.89889 -312.89889 -19.219413 13.838601 -49.689426 -21.807413 -312.89889 0 216400 -312.89897 -312.89897 1.0118097 1.2220625 -1.5930152 3.4063819 -312.89897 0 216500 -312.89898 -312.89898 -0.60934634 -1.163542 -0.1519233 -0.51257376 -312.89898 0 216600 -312.89898 -312.89898 -0.017521528 0.25899092 -0.38001516 0.068459661 -312.89898 0 216700 -312.89898 -312.89898 0.00031386379 -0.0042332763 0.0062613916 -0.0010865239 -312.89898 0 216800 -312.89898 -312.89898 2.8100274e-07 -2.6194591e-06 2.2436834e-06 1.218784e-06 -312.89898 0 216900 -312.89898 -312.89898 9.2647448e-09 1.27841e-07 4.2871584e-08 -1.4291835e-07 -312.89898 0 216928 -312.89898 -312.89898 -3.1037555e-08 -6.1509879e-08 1.3909956e-07 -1.7070234e-07 -312.89898 0 Loop time of 12.5358 on 1 procs for 684 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 = -312.897914093 -312.89897571 -312.89897571 Force two-norm initial, final = 0.593421 2.78814e-10 Force max component initial, final = 0.438005 2.0718e-10 Final line search alpha, max atom move = 1 2.0718e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 87.76 Neigh | 0.46536 | 0.46536 | 0.46536 | 0.0 | 3.71 Comm | 0.32988 | 0.32988 | 0.32988 | 0.0 | 2.63 Output | 0.016561 | 0.016561 | 0.016561 | 0.0 | 0.13 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.01 Other | | 0.7215 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 216928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216928 -312.85632 -312.85632 50.63888 -266.43508 144.65394 273.69778 -312.85632 0 217000 -312.85696 -312.85696 -0.921193 9.7638919 -1.3831132 -11.144358 -312.85696 0 217100 -312.85698 -312.85698 0.61630081 0.12704295 0.34366295 1.3781965 -312.85698 0 217200 -312.85698 -312.85698 0.49163696 0.57772302 -0.26195641 1.1591443 -312.85698 0 217300 -312.85698 -312.85698 0.004096283 0.089656114 0.19468128 -0.27204855 -312.85698 0 217400 -312.85698 -312.85698 -0.0037289623 -0.035378397 0.02112565 0.0030658604 -312.85698 0 217458 -312.85698 -312.85698 -0.0020599898 -0.0022963878 -0.0014685898 -0.0024149919 -312.85698 0 Loop time of 9.51519 on 1 procs for 530 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 = -312.856315733 -312.85697738 -312.85697738 Force two-norm initial, final = 0.505986 4.42755e-06 Force max component initial, final = 0.332269 2.93153e-06 Final line search alpha, max atom move = 1 2.93153e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4925 | 8.4925 | 8.4925 | 0.0 | 89.25 Neigh | 0.26844 | 0.26844 | 0.26844 | 0.0 | 2.82 Comm | 0.17535 | 0.17535 | 0.17535 | 0.0 | 1.84 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.01 Other | | 0.5776 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 217458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217458 -312.82477 -312.82477 51.172072 -232.65255 107.75279 278.41598 -312.82477 0 217500 -312.82521 -312.82521 -6.1119849 -8.923131 -5.8657747 -3.5470492 -312.82521 0 217600 -312.82526 -312.82526 1.301394 -2.6808797 8.5524673 -1.9674056 -312.82526 0 217700 -312.82526 -312.82526 2.3337923 5.4718436 -0.5538145 2.0833478 -312.82526 0 217800 -312.82526 -312.82526 0.19421533 0.2252093 0.23552979 0.1219069 -312.82526 0 217844 -312.82526 -312.82526 -0.0094980797 -0.0043895292 -0.0083334495 -0.01577126 -312.82526 0 Loop time of 7.03604 on 1 procs for 386 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 = -312.824766932 -312.825260864 -312.825260864 Force two-norm initial, final = 0.466352 3.04681e-05 Force max component initial, final = 0.338023 1.91459e-05 Final line search alpha, max atom move = 1 1.91459e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1385 | 6.1385 | 6.1385 | 0.0 | 87.24 Neigh | 0.39671 | 0.39671 | 0.39671 | 0.0 | 5.64 Comm | 0.12181 | 0.12181 | 0.12181 | 0.0 | 1.73 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.01 Other | | 0.3781 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 217844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217844 -312.8051 -312.8051 23.585759 -121.43172 64.158247 128.03075 -312.8051 0 217900 -312.80525 -312.80525 -5.9817738 3.582773 -5.5349634 -15.993131 -312.80525 0 218000 -312.80525 -312.80525 0.18979205 -0.58526986 0.19133271 0.9633133 -312.80525 0 218100 -312.80525 -312.80525 -0.089709644 -0.07860836 -0.056614936 -0.13390564 -312.80525 0 218200 -312.80525 -312.80525 -0.011955933 0.041361396 -0.0085863417 -0.068642855 -312.80525 0 218298 -312.80525 -312.80525 4.747324e-05 -7.9589754e-05 0.00023346952 -1.146005e-05 -312.80525 0 Loop time of 8.00102 on 1 procs for 454 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 = -312.805100063 -312.805254294 -312.805254294 Force two-norm initial, final = 0.233303 6.66298e-07 Force max component initial, final = 0.155453 2.83469e-07 Final line search alpha, max atom move = 1 2.83469e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3473 | 7.3473 | 7.3473 | 0.0 | 91.83 Neigh | 0.13255 | 0.13255 | 0.13255 | 0.0 | 1.66 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 1.60 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.3917 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218298 -312.79865 -312.79865 34.141388 31.166516 22.166366 49.091284 -312.79865 0 218300 -312.79865 -312.79865 -0.24497678 6.2318277 21.672369 -28.639127 -312.79865 0 218400 -312.79868 -312.79868 -1.340155 -2.2356635 -1.3792756 -0.40552597 -312.79868 0 218500 -312.79868 -312.79868 -0.43224796 -0.77595106 -0.6748832 0.15409038 -312.79868 0 218600 -312.79868 -312.79868 0.10049028 0.47242739 0.40847655 -0.57943311 -312.79868 0 218700 -312.79868 -312.79868 0.35210497 -0.06409611 0.69062123 0.42978979 -312.79868 0 218800 -312.79868 -312.79868 -0.01132759 -0.009924698 -0.010273096 -0.013784976 -312.79868 0 218900 -312.79868 -312.79868 -1.6016552e-06 -1.1664903e-05 -7.1568765e-06 1.4016813e-05 -312.79868 0 219000 -312.79868 -312.79868 1.156217e-07 2.9661552e-07 1.5471912e-07 -1.0446955e-07 -312.79868 0 219080 -312.79868 -312.79868 -1.2071029e-08 -1.3147352e-08 -3.9179372e-09 -1.9147799e-08 -312.79868 0 Loop time of 13.6516 on 1 procs for 782 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 = -312.798650354 -312.798678643 -312.798678643 Force two-norm initial, final = 0.0786704 5.09722e-11 Force max component initial, final = 0.059608 2.32504e-11 Final line search alpha, max atom move = 1 2.32504e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.583 | 12.583 | 12.583 | 0.0 | 92.17 Neigh | 0.089841 | 0.089841 | 0.089841 | 0.0 | 0.66 Comm | 0.25964 | 0.25964 | 0.25964 | 0.0 | 1.90 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.01 Other | | 0.717 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 219080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219080 -312.8068 -312.8068 -65.197978 -37.47984 -70.293281 -87.820814 -312.8068 0 219100 -312.80685 -312.80685 3.8587097 6.6001329 3.4490787 1.5269176 -312.80685 0 219200 -312.80685 -312.80685 -1.2048138 -3.0015406 1.7470077 -2.3599085 -312.80685 0 219300 -312.80686 -312.80686 -0.49722982 1.4549275 -2.4506576 -0.49595938 -312.80686 0 219400 -312.80686 -312.80686 2.3924866 1.5512502 3.1147305 2.5114793 -312.80686 0 219500 -312.80686 -312.80686 -0.030824024 0.020243482 0.022827527 -0.13554308 -312.80686 0 219565 -312.80686 -312.80686 -0.0042758018 -0.0070226472 -0.0059395317 0.00013477355 -312.80686 0 Loop time of 8.53781 on 1 procs for 485 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 = -312.806800376 -312.806856428 -312.806856428 Force two-norm initial, final = 0.146032 1.45638e-05 Force max component initial, final = 0.10664 8.52688e-06 Final line search alpha, max atom move = 1 8.52688e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6112 | 7.6112 | 7.6112 | 0.0 | 89.15 Neigh | 0.13917 | 0.13917 | 0.13917 | 0.0 | 1.63 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 1.78 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.02 Other | | 0.6337 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219565 -312.82927 -312.82927 -83.351233 70.472971 -121.31756 -199.20911 -312.82927 0 219600 -312.82949 -312.82949 3.299554 16.458356 1.3704272 -7.9301215 -312.82949 0 219700 -312.82951 -312.82951 -1.0703916 -1.6149266 -1.9687353 0.37248704 -312.82951 0 219800 -312.82951 -312.82951 -0.60089456 -0.75225204 0.79166857 -1.8421002 -312.82951 0 219900 -312.82951 -312.82951 0.078024235 0.1064301 0.099453218 0.028189392 -312.82951 0 220000 -312.82951 -312.82951 -0.0068380658 0.0092292835 -0.055790689 0.026047208 -312.82951 0 220099 -312.82951 -312.82951 0.0014808301 0.0010862095 0.0011627201 0.0021935607 -312.82951 0 Loop time of 9.4945 on 1 procs for 534 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 = -312.829265504 -312.829506005 -312.829506005 Force two-norm initial, final = 0.300668 3.30041e-06 Force max component initial, final = 0.241875 2.66335e-06 Final line search alpha, max atom move = 1 2.66335e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4713 | 8.4713 | 8.4713 | 0.0 | 89.22 Neigh | 0.13084 | 0.13084 | 0.13084 | 0.0 | 1.38 Comm | 0.18249 | 0.18249 | 0.18249 | 0.0 | 1.92 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.23 Other | | 0.6882 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220099 -312.86429 -312.86429 -71.617345 145.97578 -113.08222 -247.7456 -312.86429 0 220100 -312.86434 -312.86434 50.989854 83.114308 17.181498 52.673755 -312.86434 0 220200 -312.86473 -312.86473 -6.1787772 1.0912458 -0.52150571 -19.106072 -312.86473 0 220300 -312.86473 -312.86473 0.23197792 0.078286385 0.84201245 -0.22436509 -312.86473 0 220400 -312.86473 -312.86473 0.091343835 -0.15894468 0.33743959 0.095536596 -312.86473 0 220500 -312.86473 -312.86473 -0.0046123725 -0.049855234 0.037548818 -0.0015307012 -312.86473 0 220600 -312.86473 -312.86473 -0.00023342853 -0.0011042302 -0.0013662129 0.0017701574 -312.86473 0 220700 -312.86473 -312.86473 -3.0269507e-06 3.2699299e-06 -3.6967492e-06 -8.6540327e-06 -312.86473 0 220800 -312.86473 -312.86473 2.6437685e-07 7.5566176e-07 3.5626135e-07 -3.1879255e-07 -312.86473 0 220900 -312.86473 -312.86473 -4.1828238e-11 1.7591381e-08 -1.0549384e-08 -7.167481e-09 -312.86473 0 220920 -312.86473 -312.86473 9.555109e-11 2.481032e-09 -6.5599493e-09 4.3655706e-09 -312.86473 0 Loop time of 14.6819 on 1 procs for 821 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 = -312.864289404 -312.864732164 -312.864732164 Force two-norm initial, final = 0.383236 1.14399e-11 Force max component initial, final = 0.300772 7.96386e-12 Final line search alpha, max atom move = 1 7.96386e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.199 | 13.199 | 13.199 | 0.0 | 89.90 Neigh | 0.39139 | 0.39139 | 0.39139 | 0.0 | 2.67 Comm | 0.34377 | 0.34377 | 0.34377 | 0.0 | 2.34 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.01 Other | | 0.746 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 220920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220920 -312.90889 -312.90889 -55.529958 254.61708 -142.84767 -278.35928 -312.90889 0 221000 -312.90954 -312.90954 -3.8370103 -3.3670558 -7.7612635 -0.38271169 -312.90954 0 221100 -312.90955 -312.90955 0.18318484 0.24426516 -0.015996686 0.32128605 -312.90955 0 221200 -312.90955 -312.90955 0.16119601 0.59181251 -0.42572286 0.31749839 -312.90955 0 221300 -312.90955 -312.90955 -0.0051426077 0.025812567 0.017473347 -0.058713737 -312.90955 0 221392 -312.90955 -312.90955 -0.0002343325 -0.00026817246 0.00053797269 -0.00097279772 -312.90955 0 Loop time of 8.54508 on 1 procs for 472 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 = -312.908892198 -312.909552439 -312.909552439 Force two-norm initial, final = 0.499395 4.56024e-06 Force max component initial, final = 0.337903 1.18099e-06 Final line search alpha, max atom move = 1 1.18099e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4387 | 7.4387 | 7.4387 | 0.0 | 87.05 Neigh | 0.28077 | 0.28077 | 0.28077 | 0.0 | 3.29 Comm | 0.27856 | 0.27856 | 0.27856 | 0.0 | 3.26 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.01 Other | | 0.5459 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 221392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221392 -312.95965 -312.95965 -102.4506 238.31326 -195.62527 -350.03979 -312.95965 0 221400 -312.96029 -312.96029 -26.260795 -6.0214512 -68.057055 -4.7038787 -312.96029 0 221500 -312.96063 -312.96063 -4.601137 -2.5332032 -14.700275 3.430067 -312.96063 0 221600 -312.96063 -312.96063 0.16919836 0.57867159 0.17218412 -0.24326061 -312.96063 0 221700 -312.96064 -312.96064 -0.74213596 -0.94513586 -0.376174 -0.90509802 -312.96064 0 221800 -312.96064 -312.96064 0.18497409 0.42588735 0.52389198 -0.39485707 -312.96064 0 221900 -312.96064 -312.96064 0.036540296 0.031074352 0.090311961 -0.011765426 -312.96064 0 221941 -312.96064 -312.96064 0.0087923763 0.015677191 0.013631105 -0.0029311677 -312.96064 0 Loop time of 10.0244 on 1 procs for 549 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 = -312.959653136 -312.960635096 -312.960635096 Force two-norm initial, final = 0.578101 3.32336e-05 Force max component initial, final = 0.424881 1.9022e-05 Final line search alpha, max atom move = 1 1.9022e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7737 | 8.7737 | 8.7737 | 0.0 | 87.52 Neigh | 0.48376 | 0.48376 | 0.48376 | 0.0 | 4.83 Comm | 0.21618 | 0.21618 | 0.21618 | 0.0 | 2.16 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.017459 | 0.017459 | 0.017459 | 0.0 | 0.17 Other | | 0.5331 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 221941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221941 -313.01329 -313.01329 -92.305411 303.22638 -223.11929 -357.02332 -313.01329 0 222000 -313.01431 -313.01431 -3.4161843 2.9950247 2.3111159 -15.554694 -313.01431 0 222100 -313.01435 -313.01435 3.1540799 3.7165651 5.2532999 0.49237467 -313.01435 0 222200 -313.01435 -313.01435 0.22776679 -0.23421968 -0.33973905 1.2572591 -313.01435 0 222300 -313.01435 -313.01435 -0.45219456 -0.91961986 0.10216242 -0.53912625 -313.01435 0 222400 -313.01435 -313.01435 -0.00014239374 -0.0028573311 -0.0018874002 0.00431755 -313.01435 0 222487 -313.01435 -313.01435 -1.7236448e-07 3.6352281e-06 1.8635177e-05 -2.2787498e-05 -313.01435 0 Loop time of 9.83973 on 1 procs for 546 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 = -313.01328942 -313.01435106 -313.01435106 Force two-norm initial, final = 0.640952 1.32153e-07 Force max component initial, final = 0.433286 3.84299e-08 Final line search alpha, max atom move = 1 3.84299e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7791 | 8.7791 | 8.7791 | 0.0 | 89.22 Neigh | 0.37926 | 0.37926 | 0.37926 | 0.0 | 3.85 Comm | 0.18995 | 0.18995 | 0.18995 | 0.0 | 1.93 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.01 Other | | 0.4901 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 Neighbor list builds = 72 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 : 222487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222487 -313.06298 -313.06298 -59.683973 356.17364 -233.74128 -301.48427 -313.06298 0 222500 -313.06369 -313.06369 -31.215163 -64.548388 -75.73534 46.638239 -313.06369 0 222600 -313.06385 -313.06385 -2.6384828 -4.8906644 -3.7505258 0.72574175 -313.06385 0 222700 -313.06385 -313.06385 -0.028428781 0.065098246 -1.1895217 1.0391371 -313.06385 0 222800 -313.06385 -313.06385 -0.016296451 -0.021980741 -0.024595175 -0.0023134376 -313.06385 0 222900 -313.06385 -313.06385 0.0033949345 0.0018871172 0.0020949073 0.0062027792 -313.06385 0 223000 -313.06385 -313.06385 -1.4669567e-05 -2.6065288e-05 -3.5782949e-06 -1.4365117e-05 -313.06385 0 223100 -313.06385 -313.06385 1.2411734e-08 -2.5045007e-07 1.3148868e-07 1.561966e-07 -313.06385 0 223176 -313.06385 -313.06385 -1.6422328e-08 -2.9255868e-08 -8.9268134e-09 -1.1084302e-08 -313.06385 0 Loop time of 12.3768 on 1 procs for 689 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 = -313.062977403 -313.063854699 -313.063854699 Force two-norm initial, final = 0.64257 4.07322e-11 Force max component initial, final = 0.432198 3.54849e-11 Final line search alpha, max atom move = 1 3.54849e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 89.64 Neigh | 0.30779 | 0.30779 | 0.30779 | 0.0 | 2.49 Comm | 0.30234 | 0.30234 | 0.30234 | 0.0 | 2.44 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.01 Other | | 0.6705 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 223176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223176 -313.10177 -313.10177 -59.164026 309.81355 -248.98436 -238.32126 -313.10177 0 223200 -313.10235 -313.10235 -13.54232 -59.082805 -15.503371 33.959217 -313.10235 0 223300 -313.10247 -313.10247 1.0828042 -2.8253606 -5.7349129 11.808686 -313.10247 0 223400 -313.10249 -313.10249 -2.393149 0.99123986 -5.8395688 -2.331118 -313.10249 0 223500 -313.10249 -313.10249 0.23873103 0.53974458 0.050419271 0.12602925 -313.10249 0 223600 -313.10249 -313.10249 -0.021403921 -0.069012593 -0.02795217 0.032753 -313.10249 0 223700 -313.10249 -313.10249 -0.0089668692 -0.016052531 0.011102941 -0.021951018 -313.10249 0 223800 -313.10249 -313.10249 -0.00014428642 -0.00012173605 9.7164054e-05 -0.00040828726 -313.10249 0 223801 -313.10249 -313.10249 0.0042739102 0.0046854046 0.0035546401 0.0045816859 -313.10249 0 Loop time of 11.7576 on 1 procs for 625 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 = -313.101774385 -313.102489636 -313.102489636 Force two-norm initial, final = 0.569108 9.1998e-06 Force max component initial, final = 0.37591 5.68242e-06 Final line search alpha, max atom move = 1 5.68242e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.219 | 10.219 | 10.219 | 0.0 | 86.92 Neigh | 0.75316 | 0.75316 | 0.75316 | 0.0 | 6.41 Comm | 0.22171 | 0.22171 | 0.22171 | 0.0 | 1.89 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.01 Other | | 0.5615 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223801 -313.12464 -313.12464 -13.749757 332.93857 -244.23208 -129.95576 -313.12464 0 223900 -313.1249 -313.1249 -2.2954797 0.49538169 -4.2156714 -3.1661493 -313.1249 0 224000 -313.1249 -313.1249 -0.34470832 -0.47333033 -0.53065965 -0.030134977 -313.1249 0 224100 -313.1249 -313.1249 0.058486163 -0.028637746 0.038573771 0.16552246 -313.1249 0 224200 -313.1249 -313.1249 -0.13565928 -0.11344718 -0.17528005 -0.1182506 -313.1249 0 224300 -313.1249 -313.1249 0.0018044516 0.007556716 0.0030283129 -0.0051716739 -313.1249 0 224342 -313.1249 -313.1249 0.00064531557 0.0024679964 -0.00069598359 0.00016393389 -313.1249 0 Loop time of 9.6985 on 1 procs for 541 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 = -313.12463848 -313.124899952 -313.124899952 Force two-norm initial, final = 0.527408 3.1253e-06 Force max component initial, final = 0.403913 2.99305e-06 Final line search alpha, max atom move = 1 2.99305e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.791 | 8.791 | 8.791 | 0.0 | 90.64 Neigh | 0.24949 | 0.24949 | 0.24949 | 0.0 | 2.57 Comm | 0.18739 | 0.18739 | 0.18739 | 0.0 | 1.93 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.01 Other | | 0.469 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 224342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224342 -313.12352 -313.12352 -38.298069 230.62346 -253.54022 -91.977444 -313.12352 0 224400 -313.12367 -313.12367 0.89149639 -1.4300021 4.5198677 -0.41537648 -313.12367 0 224500 -313.12368 -313.12368 1.9746002 4.8547909 -5.8514939 6.9205036 -313.12368 0 224600 -313.12368 -313.12368 -0.5725892 -0.77795018 -0.70776593 -0.23205148 -313.12368 0 224700 -313.12368 -313.12368 0.0026476575 0.060613746 -0.063865008 0.011194235 -313.12368 0 224800 -313.12368 -313.12368 0.0041858403 0.0052864525 0.0037868115 0.0034842568 -313.12368 0 224900 -313.12368 -313.12368 1.5900019e-05 2.1245204e-05 -5.7268948e-05 8.37238e-05 -313.12368 0 224999 -313.12368 -313.12368 -1.536761e-07 -2.3337326e-07 -2.5434798e-07 2.6692951e-08 -313.12368 0 Loop time of 11.7607 on 1 procs for 657 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.123520022 -313.123680274 -313.123680274 Force two-norm initial, final = 0.431039 4.5213e-10 Force max component initial, final = 0.307583 3.08623e-10 Final line search alpha, max atom move = 1 3.08623e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 92.26 Neigh | 0.11449 | 0.11449 | 0.11449 | 0.0 | 0.97 Comm | 0.23671 | 0.23671 | 0.23671 | 0.0 | 2.01 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0020814 | 0.0020814 | 0.0020814 | 0.0 | 0.02 Other | | 0.5562 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 224999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224999 -313.09449 -313.09449 63.35677 209.88332 -224.38164 204.56863 -313.09449 0 225000 -313.09456 -313.09456 -61.662207 -19.199778 -81.718979 -84.067864 -313.09456 0 225100 -313.09488 -313.09488 0.93927735 -2.9533405 9.634149 -3.8629765 -313.09488 0 225200 -313.09488 -313.09488 1.5064085 1.8924423 1.633011 0.9937722 -313.09488 0 225300 -313.09488 -313.09488 0.3811852 0.55521312 0.44639471 0.14194776 -313.09488 0 225400 -313.09488 -313.09488 0.00032059809 0.010834631 -0.0081137805 -0.0017590564 -313.09488 0 225488 -313.09488 -313.09488 2.8013604e-05 0.00054340877 -0.00048693816 2.7570197e-05 -313.09488 0 Loop time of 8.75863 on 1 procs for 489 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 = -313.094487691 -313.094880818 -313.094880818 Force two-norm initial, final = 0.453068 8.89453e-07 Force max component initial, final = 0.272195 6.59137e-07 Final line search alpha, max atom move = 1 6.59137e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0545 | 8.0545 | 8.0545 | 0.0 | 91.96 Neigh | 0.13046 | 0.13046 | 0.13046 | 0.0 | 1.49 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 1.46 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.01 Other | | 0.4445 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225488 -313.03704 -313.03704 138.66656 122.56814 -187.62115 481.05268 -313.03704 0 225500 -313.03805 -313.03805 -36.370209 10.136064 -141.09749 21.850797 -313.03805 0 225600 -313.03846 -313.03846 11.529329 43.338636 -22.650017 13.899367 -313.03846 0 225700 -313.03847 -313.03847 0.16376285 -1.8807121 1.0488355 1.3231651 -313.03847 0 225800 -313.03848 -313.03848 -0.46274883 -1.2981913 1.7692344 -1.8592895 -313.03848 0 225900 -313.03848 -313.03848 -0.15559451 -0.1052744 -0.31587551 -0.045633618 -313.03848 0 226000 -313.03848 -313.03848 -0.0060168568 -0.027693322 -0.009035081 0.018677833 -313.03848 0 226100 -313.03848 -313.03848 -1.4483775e-05 -0.00018987007 -0.00011213109 0.00025854983 -313.03848 0 226200 -313.03848 -313.03848 -0.00018497984 -0.00018797346 -0.00018309132 -0.00018387473 -313.03848 0 226223 -313.03848 -313.03848 -3.4935105e-06 -2.5071706e-06 -4.5484695e-06 -3.4248914e-06 -313.03848 0 Loop time of 13.4344 on 1 procs for 735 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 = -313.037043852 -313.038475738 -313.038475738 Force two-norm initial, final = 0.657916 1.40251e-08 Force max component initial, final = 0.58361 5.52019e-09 Final line search alpha, max atom move = 1 5.52019e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.036 | 12.036 | 12.036 | 0.0 | 89.59 Neigh | 0.45412 | 0.45412 | 0.45412 | 0.0 | 3.38 Comm | 0.2689 | 0.2689 | 0.2689 | 0.0 | 2.00 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 0.01 Other | | 0.6736 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226223 -312.95462 -312.95462 130.0282 5.133229 -169.27841 554.22979 -312.95462 0 226300 -312.95705 -312.95705 1.9531072 -4.4261467 -17.745549 28.031018 -312.95705 0 226400 -312.95711 -312.95711 -0.37775526 -1.7203778 0.4189547 0.16815727 -312.95711 0 226500 -312.95711 -312.95711 2.5560032 5.3695629 1.3857661 0.91268057 -312.95711 0 226600 -312.95711 -312.95711 -0.15595994 0.0078108507 0.0074755901 -0.48316625 -312.95711 0 226700 -312.95711 -312.95711 -0.00041024292 0.016693257 -0.010372738 -0.0075512476 -312.95711 0 226728 -312.95711 -312.95711 -0.0008914392 0.01551363 -0.012497642 -0.0056903057 -312.95711 0 Loop time of 9.24466 on 1 procs for 505 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 = -312.95461921 -312.95711242 -312.95711242 Force two-norm initial, final = 0.728034 2.53123e-05 Force max component initial, final = 0.672514 1.88295e-05 Final line search alpha, max atom move = 1 1.88295e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0282 | 8.0282 | 8.0282 | 0.0 | 86.84 Neigh | 0.49461 | 0.49461 | 0.49461 | 0.0 | 5.35 Comm | 0.12658 | 0.12658 | 0.12658 | 0.0 | 1.37 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.23 Other | | 0.5736 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 226728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226728 -312.85202 -312.85202 143.04542 -90.732016 -141.35 661.21827 -312.85202 0 226800 -312.85542 -312.85542 -0.18254054 0.52328351 -4.537203 3.4662979 -312.85542 0 226900 -312.8555 -312.8555 -1.1406336 -2.0026471 0.44863092 -1.8678846 -312.8555 0 227000 -312.85551 -312.85551 -0.1361593 0.092641765 -0.41731576 -0.083803909 -312.85551 0 227100 -312.85551 -312.85551 0.0016630286 0.0018076986 -0.0023399193 0.0055213066 -312.85551 0 227187 -312.85551 -312.85551 -0.00025143224 0.0010307295 0.00036467383 -0.0021497001 -312.85551 0 Loop time of 8.60134 on 1 procs for 459 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 = -312.852015511 -312.855505861 -312.855505861 Force two-norm initial, final = 0.861211 2.98557e-06 Force max component initial, final = 0.802509 2.60861e-06 Final line search alpha, max atom move = 1 2.60861e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4824 | 7.4824 | 7.4824 | 0.0 | 86.99 Neigh | 0.39085 | 0.39085 | 0.39085 | 0.0 | 4.54 Comm | 0.24504 | 0.24504 | 0.24504 | 0.0 | 2.85 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.01 Other | | 0.4819 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 227187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227187 -312.73553 -312.73553 148.9912 -194.57191 -119.57692 761.12243 -312.73553 0 227200 -312.73918 -312.73918 177.9267 133.3416 123.53576 276.90274 -312.73918 0 227300 -312.73996 -312.73996 -3.4631734 -2.9304446 -7.6536592 0.19458349 -312.73996 0 227400 -312.73997 -312.73997 -1.9426433 -2.4309605 -0.81951085 -2.5774586 -312.73997 0 227500 -312.73997 -312.73997 -0.65968261 -0.8088774 0.11289643 -1.2830669 -312.73997 0 227600 -312.73997 -312.73997 -0.084249216 -0.04426741 -0.078579026 -0.12990121 -312.73997 0 227700 -312.73997 -312.73997 0.010608596 -0.0052517164 0.021797775 0.015279731 -312.73997 0 227800 -312.73997 -312.73997 0.0072247438 0.012443473 0.0022518902 0.0069788683 -312.73997 0 227900 -312.73997 -312.73997 0.00270149 0.0017612151 -0.0039400342 0.010283289 -312.73997 0 228000 -312.73997 -312.73997 5.7797185e-07 1.4205403e-06 -3.966667e-07 7.1004192e-07 -312.73997 0 228070 -312.73997 -312.73997 -3.5414528e-07 -5.6563106e-07 -1.8511435e-07 -3.1169044e-07 -312.73997 0 Loop time of 15.9201 on 1 procs for 883 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 = -312.73553496 -312.739968424 -312.739968424 Force two-norm initial, final = 1.00173 8.18644e-10 Force max component initial, final = 0.923984 6.86967e-10 Final line search alpha, max atom move = 1 6.86967e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.265 | 14.265 | 14.265 | 0.0 | 89.60 Neigh | 0.59014 | 0.59014 | 0.59014 | 0.0 | 3.71 Comm | 0.26666 | 0.26666 | 0.26666 | 0.0 | 1.67 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.043289 | 0.043289 | 0.043289 | 0.0 | 0.27 Other | | 0.7551 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 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 : 228070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228070 -312.61258 -312.61258 186.43588 -249.91265 -41.853339 851.07362 -312.61258 0 228100 -312.61747 -312.61747 18.091224 48.454288 -43.768421 49.587804 -312.61747 0 228200 -312.61779 -312.61779 -4.7784294 -10.929748 -1.8784267 -1.5271136 -312.61779 0 228300 -312.61779 -312.61779 1.1238223 0.41287414 1.9156051 1.0429878 -312.61779 0 228400 -312.61779 -312.61779 0.26645496 0.34882507 0.50201897 -0.051479159 -312.61779 0 228500 -312.61779 -312.61779 -0.00514536 0.011279226 -0.024436508 -0.0022787984 -312.61779 0 228600 -312.61779 -312.61779 -0.00011686329 6.9768188e-05 -0.0011094934 0.00068913534 -312.61779 0 228700 -312.61779 -312.61779 -5.0854899e-06 7.225227e-05 -1.8991882e-05 -6.8516857e-05 -312.61779 0 228782 -312.61779 -312.61779 -1.2158966e-07 1.5109422e-06 -1.6223995e-06 -2.5331171e-07 -312.61779 0 Loop time of 12.8133 on 1 procs for 712 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 = -312.612575498 -312.617794645 -312.617794645 Force two-norm initial, final = 1.1168 1.22915e-08 Force max component initial, final = 1.03345 2.5404e-09 Final line search alpha, max atom move = 1 2.5404e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 90.72 Neigh | 0.28407 | 0.28407 | 0.28407 | 0.0 | 2.22 Comm | 0.25881 | 0.25881 | 0.25881 | 0.0 | 2.02 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 0.01 Other | | 0.6439 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 228782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228782 -312.48959 -312.48959 176.24156 -269.09798 -42.099629 839.9223 -312.48959 0 228800 -312.49386 -312.49386 -16.146678 -19.899633 -13.585713 -14.954689 -312.49386 0 228900 -312.49458 -312.49458 0.33337142 2.3455137 -1.1031818 -0.24221758 -312.49458 0 229000 -312.49459 -312.49459 -0.44179809 1.6685787 -3.1293662 0.13539321 -312.49459 0 229100 -312.49459 -312.49459 -0.23347709 0.28672019 -1.0249254 0.037773944 -312.49459 0 229200 -312.49459 -312.49459 -0.16826826 0.17871401 -0.19182346 -0.49169532 -312.49459 0 229300 -312.49459 -312.49459 -0.061615678 0.12154968 -0.083720366 -0.22267635 -312.49459 0 229400 -312.49459 -312.49459 -0.032530014 0.046407995 -0.020653005 -0.12334503 -312.49459 0 229500 -312.49459 -312.49459 -0.024605725 -0.022738148 -0.020893143 -0.030185883 -312.49459 0 229593 -312.49459 -312.49459 3.0705294e-05 9.9900703e-05 -3.9432841e-05 3.1648021e-05 -312.49459 0 Loop time of 14.8218 on 1 procs for 811 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 = -312.489588349 -312.494590065 -312.494590065 Force two-norm initial, final = 1.11134 6.72128e-07 Force max component initial, final = 1.02023 1.57878e-07 Final line search alpha, max atom move = 1 1.57878e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.18 | 13.18 | 13.18 | 0.0 | 88.92 Neigh | 0.42019 | 0.42019 | 0.42019 | 0.0 | 2.83 Comm | 0.31408 | 0.31408 | 0.31408 | 0.0 | 2.12 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022733 | 0.022733 | 0.022733 | 0.0 | 0.15 Other | | 0.8847 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 229593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229593 -312.37161 -312.37161 171.55152 -278.15707 -23.777977 816.5896 -312.37161 0 229600 -312.37481 -312.37481 62.592331 -123.98063 427.21116 -115.45354 -312.37481 0 229700 -312.37614 -312.37614 3.1751556 17.18133 -17.63295 9.977087 -312.37614 0 229800 -312.3762 -312.3762 0.47946051 0.20507262 0.92754623 0.30576267 -312.3762 0 229900 -312.3762 -312.3762 0.13604579 -0.28429116 0.29616337 0.39626515 -312.3762 0 230000 -312.3762 -312.3762 -0.55920397 -0.54678819 -0.48194091 -0.6488828 -312.3762 0 230100 -312.3762 -312.3762 -0.062248792 -0.004980889 -0.65530431 0.47353882 -312.3762 0 230200 -312.3762 -312.3762 0.029815991 0.0056058593 0.20307062 -0.1192285 -312.3762 0 230300 -312.3762 -312.3762 0.16150383 0.27169429 1.0043677 -0.79155045 -312.3762 0 230400 -312.3762 -312.3762 -0.02049047 -0.027113888 -0.014609484 -0.019748039 -312.3762 0 230490 -312.3762 -312.3762 -4.5306776e-05 3.8411502e-06 -8.3140423e-05 -5.6621055e-05 -312.3762 0 Loop time of 16.4089 on 1 procs for 897 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 = -312.371609192 -312.376202402 -312.376202402 Force two-norm initial, final = 1.08518 1.47705e-07 Force max component initial, final = 0.992167 1.01037e-07 Final line search alpha, max atom move = 1 1.01037e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.614 | 14.614 | 14.614 | 0.0 | 89.06 Neigh | 0.72445 | 0.72445 | 0.72445 | 0.0 | 4.41 Comm | 0.28645 | 0.28645 | 0.28645 | 0.0 | 1.75 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0030599 | 0.0030599 | 0.0030599 | 0.0 | 0.02 Other | | 0.7808 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 230490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230490 -312.26359 -312.26359 186.78288 -226.84249 -31.636057 818.82718 -312.26359 0 230500 -312.26681 -312.26681 -24.471069 -51.705337 -16.302284 -5.4055856 -312.26681 0 230600 -312.26796 -312.26796 -0.16845437 -0.61628906 -1.3970201 1.5079461 -312.26796 0 230700 -312.26797 -312.26797 -0.48698489 -0.96747447 -0.68281579 0.18933559 -312.26797 0 230800 -312.26797 -312.26797 0.34079785 0.73834164 1.2822285 -0.99817662 -312.26797 0 230900 -312.26797 -312.26797 0.019845497 -0.047413104 -0.012689536 0.11963913 -312.26797 0 231000 -312.26797 -312.26797 0.00046317745 0.0012918943 2.5913675e-05 7.1724365e-05 -312.26797 0 231100 -312.26797 -312.26797 0.00051071011 0.00092639036 0.00013305763 0.00047268235 -312.26797 0 231200 -312.26797 -312.26797 4.7989638e-07 -5.6330937e-08 1.1222202e-06 3.7379985e-07 -312.26797 0 231275 -312.26797 -312.26797 2.2907373e-08 9.7848904e-08 6.7655171e-08 -9.6781955e-08 -312.26797 0 Loop time of 14.1633 on 1 procs for 785 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 = -312.263586965 -312.267971687 -312.267971687 Force two-norm initial, final = 1.06506 1.87339e-10 Force max component initial, final = 0.995161 1.18982e-10 Final line search alpha, max atom move = 1 1.18982e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.707 | 12.707 | 12.707 | 0.0 | 89.72 Neigh | 0.46284 | 0.46284 | 0.46284 | 0.0 | 3.27 Comm | 0.38027 | 0.38027 | 0.38027 | 0.0 | 2.68 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.15 Modify | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.01 Other | | 0.5904 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 88 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 : 231275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231275 -312.1706 -312.1706 154.46473 -206.00408 -18.87108 688.26934 -312.1706 0 231300 -312.17343 -312.17343 -24.302515 85.120243 -86.385984 -71.641805 -312.17343 0 231400 -312.1738 -312.1738 11.286263 11.451564 9.7612175 12.646007 -312.1738 0 231500 -312.17381 -312.17381 -0.46175514 1.3659076 -2.9074791 0.15630614 -312.17381 0 231600 -312.17382 -312.17382 0.97548068 1.2417455 -0.6645841 2.3492806 -312.17382 0 231700 -312.17382 -312.17382 0.12134902 0.10630783 0.18699205 0.070747187 -312.17382 0 231800 -312.17382 -312.17382 0.03350474 0.046285903 -0.013054348 0.067282665 -312.17382 0 231900 -312.17382 -312.17382 -0.020977144 -0.016096295 0.0024132427 -0.049248379 -312.17382 0 232000 -312.17382 -312.17382 -0.0059412762 -0.0078735287 -0.0081707702 -0.0017795298 -312.17382 0 232100 -312.17382 -312.17382 2.1451447e-06 -1.121736e-06 5.2177429e-06 2.3394272e-06 -312.17382 0 232149 -312.17382 -312.17382 -6.4725509e-09 -1.2164071e-08 -3.564014e-09 -3.6895682e-09 -312.17382 0 Loop time of 15.7414 on 1 procs for 874 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 = -312.17059976 -312.173820617 -312.173820617 Force two-norm initial, final = 0.902216 3.21843e-11 Force max component initial, final = 0.836771 1.47954e-11 Final line search alpha, max atom move = 1 1.47954e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.169 | 14.169 | 14.169 | 0.0 | 90.01 Neigh | 0.54976 | 0.54976 | 0.54976 | 0.0 | 3.49 Comm | 0.21896 | 0.21896 | 0.21896 | 0.0 | 1.39 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0019946 | 0.0019946 | 0.0019946 | 0.0 | 0.01 Other | | 0.8018 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 232149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232149 -312.09359 -312.09359 133.18977 -193.99171 19.242035 574.31897 -312.09359 0 232200 -312.09561 -312.09561 -7.932765 -3.9072222 -5.9225235 -13.968549 -312.09561 0 232300 -312.09568 -312.09568 2.9695758 4.0050916 -3.4060241 8.3096599 -312.09568 0 232400 -312.09568 -312.09568 0.52105459 0.42659756 -1.3182403 2.4548065 -312.09568 0 232500 -312.09568 -312.09568 0.031652725 0.051603292 0.078794128 -0.035439244 -312.09568 0 232600 -312.09568 -312.09568 -0.00032211929 1.0184643e-05 6.7286748e-05 -0.0010438293 -312.09568 0 232679 -312.09568 -312.09568 -0.00023720783 -0.00025946261 -0.00022713804 -0.00022502282 -312.09568 0 Loop time of 9.4451 on 1 procs for 530 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 = -312.093588314 -312.095677299 -312.095677299 Force two-norm initial, final = 0.760543 5.8013e-07 Force max component initial, final = 0.698453 3.15659e-07 Final line search alpha, max atom move = 1 3.15659e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4383 | 8.4383 | 8.4383 | 0.0 | 89.34 Neigh | 0.28615 | 0.28615 | 0.28615 | 0.0 | 3.03 Comm | 0.17866 | 0.17866 | 0.17866 | 0.0 | 1.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.01 Other | | 0.5406 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 232679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232679 -312.03414 -312.03414 109.11685 -90.083356 -33.638462 451.07236 -312.03414 0 232700 -312.03525 -312.03525 26.285246 110.81289 -3.7421751 -28.214981 -312.03525 0 232800 -312.03542 -312.03542 -6.4254431 1.0075613 -11.584775 -8.6991153 -312.03542 0 232900 -312.03543 -312.03543 -1.3455076 0.99059552 -1.1761298 -3.8509884 -312.03543 0 233000 -312.03543 -312.03543 0.72089511 2.5931326 1.4969254 -1.9273727 -312.03543 0 233100 -312.03543 -312.03543 -0.19965067 -0.65401554 -0.10907667 0.1641402 -312.03543 0 233200 -312.03543 -312.03543 -0.2283641 0.081666785 -0.07043781 -0.69632128 -312.03543 0 233300 -312.03543 -312.03543 -0.055318126 -0.069754646 -0.15698238 0.060782649 -312.03543 0 233400 -312.03543 -312.03543 -0.0091382443 0.0058366995 0.00082063949 -0.034072072 -312.03543 0 233500 -312.03543 -312.03543 0.00015153949 0.015492179 -0.0055204473 -0.0095171136 -312.03543 0 233600 -312.03543 -312.03543 -3.3449435e-06 -1.2484318e-06 8.5122741e-06 -1.7298673e-05 -312.03543 0 233700 -312.03543 -312.03543 -8.2671648e-09 2.5996763e-08 -2.7076883e-09 -4.8090569e-08 -312.03543 0 233785 -312.03543 -312.03543 4.9339983e-08 8.0030183e-08 9.4825686e-08 -2.683592e-08 -312.03543 0 Loop time of 19.7539 on 1 procs for 1106 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 = -312.034137579 -312.035433335 -312.035433335 Force two-norm initial, final = 0.579071 1.58545e-10 Force max component initial, final = 0.548691 1.15367e-10 Final line search alpha, max atom move = 1 1.15367e-10 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.637 | 17.637 | 17.637 | 0.0 | 89.28 Neigh | 0.62742 | 0.62742 | 0.62742 | 0.0 | 3.18 Comm | 0.34483 | 0.34483 | 0.34483 | 0.0 | 1.75 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.023037 | 0.023037 | 0.023037 | 0.0 | 0.12 Other | | 1.122 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 233785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233785 -311.99393 -311.99393 28.909182 -130.50609 -34.797947 252.03159 -311.99393 0 233800 -311.99434 -311.99434 6.9977091 10.868847 11.513373 -1.3890927 -311.99434 0 233900 -311.99441 -311.99441 0.16003631 0.212459 0.40371468 -0.13606474 -311.99441 0 234000 -311.99442 -311.99442 -0.11940051 -0.99631072 -0.69016785 1.328277 -311.99442 0 234100 -311.99442 -311.99442 -0.057468504 0.017346141 -0.15364628 -0.036105375 -311.99442 0 234200 -311.99442 -311.99442 0.0010061046 0.001302649 0.0013154556 0.00040020939 -311.99442 0 234272 -311.99442 -311.99442 -2.5357757e-05 4.8669677e-08 -4.776519e-05 -2.835675e-05 -311.99442 0 Loop time of 8.50696 on 1 procs for 487 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 = -311.993933841 -311.994416659 -311.994416659 Force two-norm initial, final = 0.359973 1.36518e-07 Force max component initial, final = 0.306637 5.81169e-08 Final line search alpha, max atom move = 1 5.81169e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6895 | 7.6895 | 7.6895 | 0.0 | 90.39 Neigh | 0.11877 | 0.11877 | 0.11877 | 0.0 | 1.40 Comm | 0.2035 | 0.2035 | 0.2035 | 0.0 | 2.39 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.26 Other | | 0.4731 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 234272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234272 -311.97319 -311.97319 1.8770266 -88.369547 -19.159081 113.15971 -311.97319 0 234300 -311.97333 -311.97333 2.3373192 -11.68904 -7.385941 26.086938 -311.97333 0 234400 -311.97334 -311.97334 -0.72814717 -0.060103067 -0.35567976 -1.7686587 -311.97334 0 234500 -311.97334 -311.97334 -1.2179715 -1.0428522 -1.1741367 -1.4369255 -311.97334 0 234600 -311.97334 -311.97334 0.42324584 0.4129912 0.66729516 0.18945116 -311.97334 0 234700 -311.97334 -311.97334 0.10374183 0.2240502 0.13893817 -0.051762884 -311.97334 0 234800 -311.97334 -311.97334 -0.10656145 -0.079409518 -0.1589567 -0.081318125 -311.97334 0 234900 -311.97334 -311.97334 0.046343363 0.060888196 0.043258084 0.034883809 -311.97334 0 235000 -311.97334 -311.97334 0.00010434364 0.00087066634 -0.00072179949 0.00016416408 -311.97334 0 235100 -311.97334 -311.97334 3.8860152e-06 3.6427618e-06 3.9849578e-06 4.0303259e-06 -311.97334 0 235153 -311.97334 -311.97334 -6.0240517e-07 1.1045851e-06 1.2806958e-06 -4.1924965e-06 -311.97334 0 Loop time of 15.3229 on 1 procs for 881 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 = -311.973187709 -311.973339277 -311.973339277 Force two-norm initial, final = 0.182445 5.51238e-09 Force max component initial, final = 0.137686 5.10105e-09 Final line search alpha, max atom move = 1 5.10105e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.077 | 14.077 | 14.077 | 0.0 | 91.87 Neigh | 0.087566 | 0.087566 | 0.087566 | 0.0 | 0.57 Comm | 0.19919 | 0.19919 | 0.19919 | 0.0 | 1.30 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.022229 | 0.022229 | 0.022229 | 0.0 | 0.15 Other | | 0.9367 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 235153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235153 -311.97286 -311.97286 -53.034809 -92.478699 -4.1874997 -62.438227 -311.97286 0 235200 -311.97288 -311.97288 0.6613091 -2.2761806 2.6727082 1.5873998 -311.97288 0 235300 -311.97288 -311.97288 -0.24686567 0.37800012 -0.013363702 -1.1052334 -311.97288 0 235400 -311.97288 -311.97288 0.096238779 -0.0026732837 -0.4191658 0.71055542 -311.97288 0 235500 -311.97288 -311.97288 -0.025959577 0.042088182 0.19384083 -0.31380775 -311.97288 0 235600 -311.97288 -311.97288 -0.0011561215 -0.02030689 -0.0033896813 0.020228206 -311.97288 0 235700 -311.97288 -311.97288 -0.00022974356 -0.00012534424 -0.000216518 -0.00034736845 -311.97288 0 235790 -311.97288 -311.97288 -6.2668211e-08 8.8118084e-07 -2.9783025e-07 -7.7135523e-07 -311.97288 0 Loop time of 11.0144 on 1 procs for 637 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 = -311.972855871 -311.972877401 -311.972877401 Force two-norm initial, final = 0.136433 3.10017e-09 Force max component initial, final = 0.112528 1.07222e-09 Final line search alpha, max atom move = 1 1.07222e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 93.61 Neigh | 0.065579 | 0.065579 | 0.065579 | 0.0 | 0.60 Comm | 0.097247 | 0.097247 | 0.097247 | 0.0 | 0.88 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.01 Other | | 0.5395 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235790 -311.99268 -311.99268 -40.037516 28.44961 17.122532 -165.68469 -311.99268 0 235800 -311.9928 -311.9928 -1.7140474 38.864629 -27.104143 -16.902629 -311.9928 0 235900 -311.99284 -311.99284 1.276533 3.0274317 0.75008299 0.052084363 -311.99284 0 236000 -311.99284 -311.99284 0.8714698 0.2777929 -0.16773666 2.5043532 -311.99284 0 236100 -311.99284 -311.99284 0.5031757 0.33090407 0.49350428 0.68511877 -311.99284 0 236200 -311.99284 -311.99284 -0.096873461 -0.1802164 -0.053629957 -0.056774024 -311.99284 0 236300 -311.99284 -311.99284 -0.027665924 -0.077433805 0.0163331 -0.021897067 -311.99284 0 236400 -311.99284 -311.99284 0.014332465 0.035152199 0.0041776202 0.0036675751 -311.99284 0 236485 -311.99284 -311.99284 0.0049701428 0.0065959719 0.0018622249 0.0064522316 -311.99284 0 Loop time of 12.1812 on 1 procs for 695 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 = -311.992681083 -311.992838881 -311.992838881 Force two-norm initial, final = 0.211212 1.19113e-05 Force max component initial, final = 0.20159 8.02473e-06 Final line search alpha, max atom move = 1 8.02473e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.166 | 11.166 | 11.166 | 0.0 | 91.67 Neigh | 0.13924 | 0.13924 | 0.13924 | 0.0 | 1.14 Comm | 0.21997 | 0.21997 | 0.21997 | 0.0 | 1.81 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.01 Other | | 0.6543 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 236485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236485 -312.03243 -312.03243 -66.583897 42.887717 35.047124 -277.68653 -312.03243 0 236500 -312.03287 -312.03287 43.660748 79.386917 35.232163 16.363164 -312.03287 0 236600 -312.03295 -312.03295 -5.6564144 4.0261182 -10.80073 -10.194632 -312.03295 0 236700 -312.03295 -312.03295 -0.17560021 0.53344584 -0.52792733 -0.53231913 -312.03295 0 236800 -312.03295 -312.03295 -0.2630164 1.3038038 -0.13733948 -1.9555135 -312.03295 0 236900 -312.03295 -312.03295 -0.026466678 -0.052049343 -0.016302602 -0.011048087 -312.03295 0 237000 -312.03295 -312.03295 0.0063192488 0.0020476801 -0.00026757988 0.017177646 -312.03295 0 237056 -312.03295 -312.03295 0.00065070203 0.0030012096 -0.0024069962 0.0013578927 -312.03295 0 Loop time of 10.2692 on 1 procs for 571 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 = -312.032431939 -312.032954922 -312.032954922 Force two-norm initial, final = 0.356752 6.21449e-06 Force max component initial, final = 0.337841 3.65088e-06 Final line search alpha, max atom move = 1 3.65088e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3049 | 9.3049 | 9.3049 | 0.0 | 90.61 Neigh | 0.41567 | 0.41567 | 0.41567 | 0.0 | 4.05 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 1.74 Output | 0.021284 | 0.021284 | 0.021284 | 0.0 | 0.21 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.01 Other | | 0.3472 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 237056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237056 -312.09108 -312.09108 -64.162261 122.49375 56.08533 -371.06586 -312.09108 0 237100 -312.09206 -312.09206 -5.7988519 -8.5716932 24.953304 -33.778167 -312.09206 0 237200 -312.0921 -312.0921 -1.1512427 0.28857551 -2.0842582 -1.6580454 -312.0921 0 237300 -312.0921 -312.0921 0.15546521 -0.35250615 0.15665304 0.66224876 -312.0921 0 237400 -312.0921 -312.0921 0.29170233 0.22924004 0.18958429 0.45628266 -312.0921 0 237500 -312.0921 -312.0921 -0.042700357 0.042579087 -0.03054507 -0.14013509 -312.0921 0 237600 -312.0921 -312.0921 0.019374017 0.024264721 0.02446764 0.0093896907 -312.0921 0 237623 -312.0921 -312.0921 -0.0016059382 -0.018000715 -0.0060558724 0.019238773 -312.0921 0 Loop time of 10.2274 on 1 procs for 567 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 = -312.091078067 -312.092100622 -312.092100622 Force two-norm initial, final = 0.498133 3.90539e-05 Force max component initial, final = 0.451396 2.34053e-05 Final line search alpha, max atom move = 1 2.34053e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1527 | 9.1527 | 9.1527 | 0.0 | 89.49 Neigh | 0.22719 | 0.22719 | 0.22719 | 0.0 | 2.22 Comm | 0.28372 | 0.28372 | 0.28372 | 0.0 | 2.77 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.01 Other | | 0.5621 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 48 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 : 237623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237623 -312.16762 -312.16762 -100.57269 198.87059 13.664908 -514.25356 -312.16762 0 237700 -312.16956 -312.16956 0.044586552 -1.1065846 1.2010324 0.039311864 -312.16956 0 237800 -312.16959 -312.16959 -1.531377 -3.7128509 1.8896785 -2.7709586 -312.16959 0 237900 -312.16959 -312.16959 0.24405878 0.099789145 0.4761445 0.15624269 -312.16959 0 238000 -312.16959 -312.16959 -0.066760628 -0.093360283 -0.061665248 -0.045256353 -312.16959 0 238018 -312.16959 -312.16959 0.0064424394 0.016409781 -0.017629289 0.020546826 -312.16959 0 Loop time of 7.39031 on 1 procs for 395 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 = -312.167616872 -312.169593977 -312.169593977 Force two-norm initial, final = 0.692701 3.86511e-05 Force max component initial, final = 0.625504 2.49941e-05 Final line search alpha, max atom move = 1 2.49941e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3972 | 6.3972 | 6.3972 | 0.0 | 86.56 Neigh | 0.39697 | 0.39697 | 0.39697 | 0.0 | 5.37 Comm | 0.1574 | 0.1574 | 0.1574 | 0.0 | 2.13 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.021221 | 0.021221 | 0.021221 | 0.0 | 0.29 Other | | 0.4174 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238018 -312.26045 -312.26045 -133.47891 252.33532 -1.0379353 -651.73412 -312.26045 0 238100 -312.26341 -312.26341 -8.0582155 -21.464372 4.6551318 -7.3654066 -312.26341 0 238200 -312.26346 -312.26346 -1.1734671 1.2240209 -3.359423 -1.3849992 -312.26346 0 238300 -312.26346 -312.26346 -1.1749761 -1.3132671 -0.65130058 -1.5603606 -312.26346 0 238400 -312.26346 -312.26346 0.087934561 0.27007492 -0.054566311 0.048295076 -312.26346 0 238500 -312.26346 -312.26346 -0.0052731941 -0.0017957029 -0.0084763728 -0.0055475067 -312.26346 0 238600 -312.26346 -312.26346 5.318381e-05 5.4419752e-05 0.00013408568 -2.8954003e-05 -312.26346 0 238700 -312.26346 -312.26346 -2.8666721e-07 -6.377327e-07 -4.0214691e-07 1.7987799e-07 -312.26346 0 238800 -312.26346 -312.26346 -6.1551141e-08 4.0720415e-08 -3.6403707e-08 -1.8897013e-07 -312.26346 0 238854 -312.26346 -312.26346 5.3349765e-09 7.2747719e-09 7.2963338e-09 1.4338239e-09 -312.26346 0 Loop time of 15.0905 on 1 procs for 836 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 = -312.260453703 -312.263459107 -312.263459107 Force two-norm initial, final = 0.874971 2.66765e-11 Force max component initial, final = 0.79255 8.8711e-12 Final line search alpha, max atom move = 1 8.8711e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.4 | 13.4 | 13.4 | 0.0 | 88.80 Neigh | 0.56132 | 0.56132 | 0.56132 | 0.0 | 3.72 Comm | 0.22964 | 0.22964 | 0.22964 | 0.0 | 1.52 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.01 Other | | 0.8975 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238854 -312.36719 -312.36719 -176.09898 250.26849 -11.848851 -766.71658 -312.36719 0 238900 -312.37082 -312.37082 -3.535565 15.469687 25.626086 -51.702468 -312.37082 0 239000 -312.3711 -312.3711 4.2096059 7.0830232 3.9145754 1.6312191 -312.3711 0 239100 -312.37111 -312.37111 0.10097574 1.8228991 -0.23823147 -1.2817404 -312.37111 0 239200 -312.37111 -312.37111 -0.28648075 -0.58834691 0.29241144 -0.56350679 -312.37111 0 239300 -312.37111 -312.37111 0.0086393805 0.017007472 -0.0056951783 0.014605847 -312.37111 0 239400 -312.37111 -312.37111 -0.0061552237 -0.0075247019 -0.0027602502 -0.0081807189 -312.37111 0 239482 -312.37111 -312.37111 -8.6670902e-05 0.00028894389 -0.00073543495 0.00018647835 -312.37111 0 Loop time of 11.5703 on 1 procs for 628 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 = -312.367194783 -312.37111252 -312.37111252 Force two-norm initial, final = 1.00944 9.91946e-07 Force max component initial, final = 0.932119 8.93905e-07 Final line search alpha, max atom move = 1 8.93905e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.092 | 10.092 | 10.092 | 0.0 | 87.23 Neigh | 0.59485 | 0.59485 | 0.59485 | 0.0 | 5.14 Comm | 0.2053 | 0.2053 | 0.2053 | 0.0 | 1.77 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.15 Other | | 0.6601 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 113 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 : 239482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239482 -312.4838 -312.4838 -145.62565 271.44425 45.307393 -753.62859 -312.4838 0 239500 -312.48719 -312.48719 31.302945 -17.198995 -58.359075 169.46691 -312.48719 0 239600 -312.48801 -312.48801 15.843743 4.4877167 4.6454646 38.398048 -312.48801 0 239700 -312.48808 -312.48808 -1.3818877 -1.1427355 -1.8050903 -1.1978372 -312.48808 0 239800 -312.48808 -312.48808 0.23163003 -0.92751149 1.0064943 0.61590734 -312.48808 0 239900 -312.48808 -312.48808 -0.15109034 -0.33470803 -0.24301995 0.12445694 -312.48808 0 240000 -312.48808 -312.48808 -0.0061387002 -0.0059989683 -0.0070757718 -0.0053413606 -312.48808 0 240100 -312.48808 -312.48808 -0.00048564013 -0.0014773814 -0.0010652161 0.0010856771 -312.48808 0 240200 -312.48808 -312.48808 4.1698472e-06 5.8057941e-06 4.5420255e-06 2.161722e-06 -312.48808 0 240212 -312.48808 -312.48808 4.2006335e-08 3.8648613e-07 2.4924179e-08 -2.8539131e-07 -312.48808 0 Loop time of 13.5001 on 1 procs for 730 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 = -312.483801915 -312.488083633 -312.488083633 Force two-norm initial, final = 1.0085 1.6872e-08 Force max component initial, final = 0.915933 4.68915e-09 Final line search alpha, max atom move = 1 4.68915e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.746 | 11.746 | 11.746 | 0.0 | 87.01 Neigh | 0.81594 | 0.81594 | 0.81594 | 0.0 | 6.04 Comm | 0.26634 | 0.26634 | 0.26634 | 0.0 | 1.97 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.01 Other | | 0.6699 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240212 -312.60534 -312.60534 -163.18983 251.25851 37.896666 -778.72466 -312.60534 0 240300 -312.6099 -312.6099 -30.014825 8.3617909 -5.5293113 -92.876955 -312.6099 0 240400 -312.61004 -312.61004 -0.62140344 -2.5970058 1.5261321 -0.79333662 -312.61004 0 240500 -312.61004 -312.61004 0.34155956 -1.3901198 1.7658407 0.64895781 -312.61004 0 240600 -312.61004 -312.61004 0.23377121 -0.17001552 0.20619829 0.66513084 -312.61004 0 240700 -312.61004 -312.61004 -0.070438214 -0.17471298 0.24256898 -0.27917063 -312.61004 0 240786 -312.61004 -312.61004 0.029346855 -0.0050571069 0.038488876 0.054608796 -312.61004 0 Loop time of 10.5302 on 1 procs for 574 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 = -312.605341871 -312.610040491 -312.610040491 Force two-norm initial, final = 1.03103 8.18817e-05 Force max component initial, final = 0.946175 6.63637e-05 Final line search alpha, max atom move = 1 6.63637e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.159 | 9.159 | 9.159 | 0.0 | 86.98 Neigh | 0.57926 | 0.57926 | 0.57926 | 0.0 | 5.50 Comm | 0.21613 | 0.21613 | 0.21613 | 0.0 | 2.05 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.001677 | 0.001677 | 0.001677 | 0.0 | 0.02 Other | | 0.5739 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 240786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240786 -312.72633 -312.72633 -146.41141 234.69285 85.310185 -759.23726 -312.72633 0 240800 -312.72976 -312.72976 137.60979 226.98543 31.353997 154.48994 -312.72976 0 240900 -312.73091 -312.73091 9.6010953 29.861475 -1.3419994 0.28381031 -312.73091 0 241000 -312.73093 -312.73093 3.7826602 4.9145165 8.9819304 -2.5484662 -312.73093 0 241100 -312.73095 -312.73095 0.62559272 0.11017454 1.9462471 -0.17964351 -312.73095 0 241200 -312.73095 -312.73095 0.04095957 0.07978042 -0.10531579 0.14841408 -312.73095 0 241300 -312.73095 -312.73095 -0.0017909331 -0.001897906 -0.0020769056 -0.0013979878 -312.73095 0 241400 -312.73095 -312.73095 3.7888675e-05 7.3255085e-05 5.4970925e-05 -1.4559983e-05 -312.73095 0 241500 -312.73095 -312.73095 -3.8453247e-07 1.3208051e-06 5.7786488e-06 -8.2530513e-06 -312.73095 0 241561 -312.73095 -312.73095 -3.2811793e-08 -2.8542411e-07 -4.4701198e-07 6.3400072e-07 -312.73095 0 Loop time of 14.0993 on 1 procs for 775 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 = -312.72632756 -312.730947045 -312.730947045 Force two-norm initial, final = 1.00662 1.02003e-09 Force max component initial, final = 0.922245 7.70292e-10 Final line search alpha, max atom move = 1 7.70292e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 87.53 Neigh | 0.49337 | 0.49337 | 0.49337 | 0.0 | 3.50 Comm | 0.37416 | 0.37416 | 0.37416 | 0.0 | 2.65 Output | 0.020704 | 0.020704 | 0.020704 | 0.0 | 0.15 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.01 Other | | 0.8676 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 97 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 : 241561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241561 -312.84002 -312.84002 -162.1478 156.37239 92.386398 -735.20218 -312.84002 0 241600 -312.84404 -312.84404 -11.186303 76.99691 -34.056503 -76.499317 -312.84404 0 241700 -312.84432 -312.84432 -3.1290411 -3.4624845 -4.9911288 -0.93351006 -312.84432 0 241800 -312.84432 -312.84432 -1.0929383 -1.5049993 -0.60948097 -1.1643347 -312.84432 0 241900 -312.84432 -312.84432 -0.09340371 -0.14380955 -0.080401714 -0.055999864 -312.84432 0 242000 -312.84432 -312.84432 0.014407523 0.027166343 0.0061326188 0.0099236073 -312.84432 0 242056 -312.84432 -312.84432 0.0012426895 -0.0072471655 -0.011292945 0.022268179 -312.84432 0 Loop time of 9.03674 on 1 procs for 495 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 = -312.840022895 -312.844322018 -312.844322018 Force two-norm initial, final = 0.953836 3.16796e-05 Force max component initial, final = 0.892833 2.70481e-05 Final line search alpha, max atom move = 1 2.70481e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9213 | 7.9213 | 7.9213 | 0.0 | 87.66 Neigh | 0.31213 | 0.31213 | 0.31213 | 0.0 | 3.45 Comm | 0.17038 | 0.17038 | 0.17038 | 0.0 | 1.89 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.01 Other | | 0.6317 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242056 -312.94088 -312.94088 -199.40167 43.472189 109.71631 -751.39351 -312.94088 0 242100 -312.94451 -312.94451 4.2955236 -1.7400256 9.7523733 4.8742232 -312.94451 0 242200 -312.94474 -312.94474 2.0250237 6.578345 -0.36972976 -0.13354418 -312.94474 0 242300 -312.94474 -312.94474 0.6981588 0.50925992 0.8659788 0.71923768 -312.94474 0 242400 -312.94474 -312.94474 -0.70713854 -0.31171595 -0.7653653 -1.0443344 -312.94474 0 242500 -312.94474 -312.94474 -0.083424321 0.03858053 0.14230144 -0.43115494 -312.94474 0 242525 -312.94474 -312.94474 0.021920903 0.024214799 0.033519563 0.0080283477 -312.94474 0 Loop time of 8.20232 on 1 procs for 469 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 = -312.940879782 -312.944740552 -312.944740552 Force two-norm initial, final = 0.951417 5.67161e-05 Force max component initial, final = 0.912265 4.06815e-05 Final line search alpha, max atom move = 1 4.06815e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2133 | 7.2133 | 7.2133 | 0.0 | 87.94 Neigh | 0.3393 | 0.3393 | 0.3393 | 0.0 | 4.14 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 1.50 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.017298 | 0.017298 | 0.017298 | 0.0 | 0.21 Other | | 0.5088 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 242525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242525 -313.02343 -313.02343 -150.26447 -15.212599 161.63668 -597.21747 -313.02343 0 242600 -313.02597 -313.02597 -0.51313005 -8.266089 -51.34306 58.069759 -313.02597 0 242700 -313.02614 -313.02614 -5.0950402 -15.005244 -9.9012359 9.6213592 -313.02614 0 242800 -313.02615 -313.02615 1.9237709 1.630421 1.237811 2.9030807 -313.02615 0 242900 -313.02615 -313.02615 0.22330582 0.32843681 0.042865409 0.29861523 -313.02615 0 243000 -313.02615 -313.02615 0.21628502 0.15225833 0.81213863 -0.3155419 -313.02615 0 243100 -313.02615 -313.02615 0.06458739 0.15731466 -0.16386606 0.20031357 -313.02615 0 243200 -313.02615 -313.02615 -0.041012998 0.033239643 -0.13164237 -0.024636264 -313.02615 0 243300 -313.02615 -313.02615 -0.026014851 -0.04830557 0.00069886423 -0.030437848 -313.02615 0 243388 -313.02615 -313.02615 3.1555538e-05 -0.00026760122 -0.00057906256 0.00094133039 -313.02615 0 Loop time of 14.9777 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02343412 -313.026151208 -313.026151208 Force two-norm initial, final = 0.773507 1.40331e-06 Force max component initial, final = 0.724868 1.14274e-06 Final line search alpha, max atom move = 1 1.14274e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.127 | 13.127 | 13.127 | 0.0 | 87.64 Neigh | 0.59367 | 0.59367 | 0.59367 | 0.0 | 3.96 Comm | 0.31219 | 0.31219 | 0.31219 | 0.0 | 2.08 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.01 Other | | 0.943 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 143 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243388 -313.08129 -313.08129 -80.609821 -68.627641 239.17422 -412.37604 -313.08129 0 243400 -313.08228 -313.08228 19.876766 -13.408255 62.445239 10.593315 -313.08228 0 243500 -313.0827 -313.0827 -2.7054122 -5.785031 -16.24333 13.912125 -313.0827 0 243600 -313.08273 -313.08273 -0.11821719 -0.046465515 -0.37633443 0.06814839 -313.08273 0 243700 -313.08273 -313.08273 0.28538287 0.30738963 0.28833732 0.26042166 -313.08273 0 243800 -313.08273 -313.08273 -1.3707737e-05 -0.00063860239 0.0034745121 -0.0028770329 -313.08273 0 243900 -313.08273 -313.08273 0.00015843934 -0.00088806859 -0.00049346809 0.0018568547 -313.08273 0 243940 -313.08273 -313.08273 8.3192116e-06 2.4608726e-05 3.432415e-06 -3.0835057e-06 -313.08273 0 Loop time of 9.64632 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.081291974 -313.082732912 -313.082732912 Force two-norm initial, final = 0.59798 9.5943e-08 Force max component initial, final = 0.500383 2.98552e-08 Final line search alpha, max atom move = 1 2.98552e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4115 | 8.4115 | 8.4115 | 0.0 | 87.20 Neigh | 0.48035 | 0.48035 | 0.48035 | 0.0 | 4.98 Comm | 0.24729 | 0.24729 | 0.24729 | 0.0 | 2.56 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.01 Other | | 0.5059 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 243940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243940 -313.11074 -313.11074 -6.5893338 -148.44995 273.70587 -145.02392 -313.11074 0 244000 -313.11109 -313.11109 8.6852437 18.377577 8.13546 -0.45730565 -313.11109 0 244100 -313.11114 -313.11114 3.3412105 5.9349184 8.464453 -4.3757398 -313.11114 0 244200 -313.11115 -313.11115 0.4899144 -0.19226682 -2.0750524 3.7370624 -313.11115 0 244300 -313.11116 -313.11116 0.64287182 3.5797476 -0.28284152 -1.3682907 -313.11116 0 244400 -313.11116 -313.11116 -0.10096325 -0.080139409 -0.090110299 -0.13264006 -313.11116 0 244500 -313.11116 -313.11116 0.0029056023 0.015491815 -0.00042406917 -0.0063509386 -313.11116 0 244600 -313.11116 -313.11116 0.0067386512 -0.00022359738 0.012946547 0.007493004 -313.11116 0 244700 -313.11116 -313.11116 0.0012037608 -0.00011232324 0.0024968251 0.0012267805 -313.11116 0 244800 -313.11116 -313.11116 5.7836549e-08 -1.4377857e-07 3.9261492e-07 -7.5326704e-08 -313.11116 0 244900 -313.11116 -313.11116 1.1312749e-08 3.1661664e-08 -1.3913389e-08 1.6189973e-08 -313.11116 0 245000 -313.11116 -313.11116 7.8350597e-10 2.0735648e-09 4.4309567e-09 -4.1540036e-09 -313.11116 0 245031 -313.11116 -313.11116 8.7596048e-10 2.1574969e-09 -2.1924202e-09 2.6628047e-09 -313.11116 0 Loop time of 18.5175 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.110742803 -313.111159002 -313.111159002 Force two-norm initial, final = 0.421662 5.8313e-12 Force max component initial, final = 0.332051 3.23075e-12 Final line search alpha, max atom move = 1 3.23075e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.663 | 16.663 | 16.663 | 0.0 | 89.98 Neigh | 0.54456 | 0.54456 | 0.54456 | 0.0 | 2.94 Comm | 0.34099 | 0.34099 | 0.34099 | 0.0 | 1.84 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 0.01 Other | | 0.9667 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245031 -313.1121 -313.1121 26.552593 -232.11151 292.85079 18.918495 -313.1121 0 245100 -313.1122 -313.1122 -0.29246352 -0.28100761 -0.27591373 -0.32046921 -313.1122 0 245200 -313.1122 -313.1122 -0.18102674 -0.1800995 -0.14226333 -0.22071738 -313.1122 0 245300 -313.1122 -313.1122 -0.12100656 -0.087540436 -0.14424701 -0.13123224 -313.1122 0 245400 -313.1122 -313.1122 -0.00066915055 -0.011224408 -0.0077920936 0.017009049 -313.1122 0 245500 -313.1122 -313.1122 -1.8631652e-06 4.608563e-06 3.8956012e-06 -1.409366e-05 -313.1122 0 245553 -313.1122 -313.1122 3.7604816e-06 7.87769e-06 9.5908052e-06 -6.1870503e-06 -313.1122 0 Loop time of 8.63699 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.11210246 -313.112197352 -313.112197352 Force two-norm initial, final = 0.454107 1.69596e-08 Force max component initial, final = 0.355253 1.16316e-08 Final line search alpha, max atom move = 1 1.16316e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9376 | 7.9376 | 7.9376 | 0.0 | 91.90 Neigh | 0.040152 | 0.040152 | 0.040152 | 0.0 | 0.46 Comm | 0.32941 | 0.32941 | 0.32941 | 0.0 | 3.81 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.01 Other | | 0.3286 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 245553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245553 -313.08868 -313.08868 -10.105565 -353.42571 219.34773 103.76129 -313.08868 0 245600 -313.08889 -313.08889 1.1194782 4.1584309 -1.9834591 1.1834627 -313.08889 0 245700 -313.0889 -313.0889 -0.22846577 -0.25134952 -0.41173198 -0.022315803 -313.0889 0 245800 -313.0889 -313.0889 0.1026063 0.16473854 -0.12005447 0.26313485 -313.0889 0 245900 -313.0889 -313.0889 0.027753652 0.025554579 0.036099615 0.02160676 -313.0889 0 246000 -313.0889 -313.0889 -0.00044256944 -0.0006261266 -0.000225921 -0.0004756607 -313.0889 0 246013 -313.0889 -313.0889 6.2681106e-06 2.3217435e-05 5.8487622e-06 -1.0261866e-05 -313.0889 0 Loop time of 7.84874 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.088675599 -313.088898299 -313.088898299 Force two-norm initial, final = 0.522092 2.74556e-07 Force max component initial, final = 0.428751 6.80781e-08 Final line search alpha, max atom move = 1 6.80781e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1233 | 7.1233 | 7.1233 | 0.0 | 90.76 Neigh | 0.1987 | 0.1987 | 0.1987 | 0.0 | 2.53 Comm | 0.16535 | 0.16535 | 0.16535 | 0.0 | 2.11 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.01 Other | | 0.3603 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246013 -313.04628 -313.04628 106.08251 66.626167 -49.091208 300.71257 -313.04628 0 246100 -313.04715 -313.04715 -6.4948925 -32.029857 -3.1740223 15.719201 -313.04715 0 246200 -313.0472 -313.0472 -0.49073851 -3.0667399 0.36679953 1.2277248 -313.0472 0 246300 -313.0472 -313.0472 0.13970224 -1.266757 0.47524795 1.2106157 -313.0472 0 246400 -313.0472 -313.0472 -0.020859075 -0.87261054 0.44704469 0.36298862 -313.0472 0 246500 -313.0472 -313.0472 0.022550682 0.26649079 -0.02921175 -0.16962699 -313.0472 0 246600 -313.0472 -313.0472 0.26222913 0.38107031 0.14041266 0.26520443 -313.0472 0 246700 -313.0472 -313.0472 -0.095148314 -0.13717468 0.09040856 -0.23867882 -313.0472 0 246800 -313.0472 -313.0472 -0.015299107 -0.018646127 -0.0086055839 -0.018645611 -313.0472 0 246810 -313.0472 -313.0472 0.030861571 0.063329439 0.046018834 -0.016763561 -313.0472 0 Loop time of 14.0321 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.046282576 -313.047204737 -313.047204737 Force two-norm initial, final = 0.391517 9.73342e-05 Force max component initial, final = 0.364799 7.68446e-05 Final line search alpha, max atom move = 1 7.68446e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.218 | 12.218 | 12.218 | 0.0 | 87.07 Neigh | 0.81214 | 0.81214 | 0.81214 | 0.0 | 5.79 Comm | 0.23924 | 0.23924 | 0.23924 | 0.0 | 1.70 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 0.761 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 246810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246810 -312.99894 -312.99894 86.947211 -319.46692 187.78459 392.52395 -312.99894 0 246900 -312.99994 -312.99994 2.4541991 -11.773037 12.170351 6.9652827 -312.99994 0 247000 -312.99995 -312.99995 0.32120226 0.22512363 0.096849075 0.64163408 -312.99995 0 247100 -312.99995 -312.99995 -0.46219308 -0.48474592 0.071370965 -0.97320429 -312.99995 0 247200 -312.99995 -312.99995 0.10833322 0.08607519 0.14639209 0.092532372 -312.99995 0 247300 -312.99995 -312.99995 -0.024135201 -0.023510759 -0.0057799439 -0.043114901 -312.99995 0 247400 -312.99995 -312.99995 -0.023967241 -0.030010318 -0.021532452 -0.020358952 -312.99995 0 247500 -312.99995 -312.99995 -0.0012466917 -0.0010479634 -0.0013738776 -0.001318234 -312.99995 0 247600 -312.99995 -312.99995 1.6408934e-08 4.4385869e-07 -2.1533533e-07 -1.7929656e-07 -312.99995 0 247700 -312.99995 -312.99995 -9.8368827e-08 -1.8407063e-07 -1.0903632e-07 -1.9995298e-09 -312.99995 0 247762 -312.99995 -312.99995 1.8724943e-09 2.9664766e-09 3.2338126e-09 -5.8280627e-10 -312.99995 0 Loop time of 16.158 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.998940718 -312.999953726 -312.999953726 Force two-norm initial, final = 0.664046 7.60026e-12 Force max component initial, final = 0.476296 3.92371e-12 Final line search alpha, max atom move = 1 3.92371e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.681 | 14.681 | 14.681 | 0.0 | 90.86 Neigh | 0.24699 | 0.24699 | 0.24699 | 0.0 | 1.53 Comm | 0.32413 | 0.32413 | 0.32413 | 0.0 | 2.01 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.022404 | 0.022404 | 0.022404 | 0.0 | 0.14 Other | | 0.8833 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 59 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 : 247762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247762 -312.94377 -312.94377 68.667254 -331.85319 186.98677 350.86818 -312.94377 0 247800 -312.94479 -312.94479 3.089027 0.6026577 6.5892625 2.0751608 -312.94479 0 247900 -312.94484 -312.94484 -0.81450276 -2.1523331 -2.2655918 1.9744167 -312.94484 0 248000 -312.94485 -312.94485 -0.26111963 -0.78854498 0.40921189 -0.4040258 -312.94485 0 248100 -312.94485 -312.94485 -0.0067058827 -0.050606672 0.03902455 -0.0085355254 -312.94485 0 248200 -312.94485 -312.94485 0.0007127855 0.0092595234 -0.0020869655 -0.0050342014 -312.94485 0 248234 -312.94485 -312.94485 5.8445913e-05 -0.00086739123 0.0021239005 -0.0010811715 -312.94485 0 Loop time of 8.16585 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.943771243 -312.944845498 -312.944845498 Force two-norm initial, final = 0.641043 3.43222e-06 Force max component initial, final = 0.425801 2.57726e-06 Final line search alpha, max atom move = 1 2.57726e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0234 | 7.0234 | 7.0234 | 0.0 | 86.01 Neigh | 0.44839 | 0.44839 | 0.44839 | 0.0 | 5.49 Comm | 0.13165 | 0.13165 | 0.13165 | 0.0 | 1.61 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.021381 | 0.021381 | 0.021381 | 0.0 | 0.26 Other | | 0.5409 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 248234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248234 -312.88689 -312.88689 137.56091 -280.98149 197.95463 495.70959 -312.88689 0 248300 -312.88833 -312.88833 -4.0789537 -23.640637 -8.6527831 20.056559 -312.88833 0 248400 -312.88839 -312.88839 -1.1825998 -0.7558869 -2.0473472 -0.74456529 -312.88839 0 248500 -312.88839 -312.88839 -0.25509424 -0.26827559 -0.037876719 -0.45913042 -312.88839 0 248600 -312.88839 -312.88839 -0.18287205 0.012193113 0.069954683 -0.63076394 -312.88839 0 248700 -312.88839 -312.88839 -0.0013571539 -0.0059041 0.00912262 -0.0072899818 -312.88839 0 248786 -312.88839 -312.88839 -0.0018506554 -0.00021260401 0.0025776444 -0.0079170066 -312.88839 0 Loop time of 9.48979 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.886885742 -312.888391502 -312.888391502 Force two-norm initial, final = 0.745262 1.01692e-05 Force max component initial, final = 0.601634 9.60769e-06 Final line search alpha, max atom move = 1 9.60769e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3677 | 8.3677 | 8.3677 | 0.0 | 88.18 Neigh | 0.33313 | 0.33313 | 0.33313 | 0.0 | 3.51 Comm | 0.20527 | 0.20527 | 0.20527 | 0.0 | 2.16 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.017435 | 0.017435 | 0.017435 | 0.0 | 0.18 Other | | 0.5661 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 248786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248786 -312.83417 -312.83417 106.19485 -239.75427 171.09039 387.24843 -312.83417 0 248800 -312.83521 -312.83521 -35.712304 -50.644633 -44.00054 -12.491739 -312.83521 0 248900 -312.8355 -312.8355 -2.9664243 2.6002459 -14.118967 2.619448 -312.8355 0 249000 -312.83552 -312.83552 0.87522355 1.3984789 0.49206308 0.73512862 -312.83552 0 249100 -312.83552 -312.83552 0.3678254 0.04611393 1.2574214 -0.20005909 -312.83552 0 249200 -312.83552 -312.83552 -0.015099422 -0.032216516 0.097999924 -0.11108167 -312.83552 0 249300 -312.83552 -312.83552 -0.054533396 -0.021244552 -0.029506097 -0.11284954 -312.83552 0 249400 -312.83552 -312.83552 -0.046495177 -0.018599627 -0.090670227 -0.030215675 -312.83552 0 249464 -312.83552 -312.83552 -0.010012433 -0.029818674 0.001122027 -0.0013406531 -312.83552 0 Loop time of 11.55 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.834165548 -312.835521466 -312.835521466 Force two-norm initial, final = 0.604303 3.80434e-05 Force max component initial, final = 0.470087 3.62118e-05 Final line search alpha, max atom move = 1 3.62118e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.129 | 10.129 | 10.129 | 0.0 | 87.70 Neigh | 0.39568 | 0.39568 | 0.39568 | 0.0 | 3.43 Comm | 0.28156 | 0.28156 | 0.28156 | 0.0 | 2.44 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021769 | 0.021769 | 0.021769 | 0.0 | 0.19 Other | | 0.7213 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249464 -312.79036 -312.79036 27.113058 -308.08277 127.83287 261.58907 -312.79036 0 249500 -312.791 -312.791 -6.408604 9.3836825 -2.4063764 -26.203118 -312.791 0 249600 -312.79104 -312.79104 -0.5654344 -0.92632545 -1.7872518 1.0172741 -312.79104 0 249700 -312.79104 -312.79104 -0.3450047 -0.11812387 -1.2582787 0.34138846 -312.79104 0 249800 -312.79104 -312.79104 0.10394332 -0.4681614 0.10676125 0.67323011 -312.79104 0 249900 -312.79104 -312.79104 -0.0076616359 -0.011965693 -0.0044576925 -0.0065615226 -312.79104 0 249983 -312.79104 -312.79104 0.0033282789 0.0024781147 0.0054588775 0.0020478445 -312.79104 0 Loop time of 8.82284 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.790363297 -312.791040347 -312.791040347 Force two-norm initial, final = 0.52513 8.30689e-06 Force max component initial, final = 0.37407 6.6275e-06 Final line search alpha, max atom move = 1 6.6275e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7757 | 7.7757 | 7.7757 | 0.0 | 88.13 Neigh | 0.29987 | 0.29987 | 0.29987 | 0.0 | 3.40 Comm | 0.32786 | 0.32786 | 0.32786 | 0.0 | 3.72 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.017318 | 0.017318 | 0.017318 | 0.0 | 0.20 Other | | 0.4019 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 249983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249983 -312.75732 -312.75732 53.198631 -225.62732 95.183121 290.04009 -312.75732 0 250000 -312.75777 -312.75777 9.8540584 -6.6734649 2.1941032 34.041537 -312.75777 0 250100 -312.75784 -312.75784 0.60461153 0.13303758 2.6922429 -1.0114459 -312.75784 0 250200 -312.75784 -312.75784 1.9670461 -0.78087196 1.5266543 5.155356 -312.75784 0 250300 -312.75784 -312.75784 0.039574691 0.22037718 0.17517161 -0.27682472 -312.75784 0 250400 -312.75785 -312.75785 -0.033307856 0.059834181 -0.0031537997 -0.15660395 -312.75785 0 250500 -312.75785 -312.75785 -0.00039031983 0.0021984845 0.00032564971 -0.0036950938 -312.75785 0 250594 -312.75785 -312.75785 -5.5192002e-07 2.3412403e-06 -5.1143818e-06 1.1173814e-06 -312.75785 0 Loop time of 10.3114 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.757317672 -312.757845006 -312.757845006 Force two-norm initial, final = 0.468377 9.91385e-09 Force max component initial, final = 0.352179 6.21005e-09 Final line search alpha, max atom move = 1 6.21005e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2726 | 9.2726 | 9.2726 | 0.0 | 89.93 Neigh | 0.23837 | 0.23837 | 0.23837 | 0.0 | 2.31 Comm | 0.25957 | 0.25957 | 0.25957 | 0.0 | 2.52 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.021666 | 0.021666 | 0.021666 | 0.0 | 0.21 Other | | 0.519 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 44 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 : 250594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250594 -312.73697 -312.73697 24.576204 -116.6717 56.340269 134.06004 -312.73697 0 250600 -312.73708 -312.73708 8.0780813 10.287966 9.1636739 4.7826039 -312.73708 0 250700 -312.73713 -312.73713 -1.0597771 -1.1957183 0.36826584 -2.3518788 -312.73713 0 250800 -312.73713 -312.73713 -0.63307475 -1.5379808 -0.15360101 -0.20764248 -312.73713 0 250900 -312.73713 -312.73713 -0.30425538 -0.7216354 -0.49256783 0.30143708 -312.73713 0 251000 -312.73713 -312.73713 0.1478369 0.14230112 0.10023392 0.20097567 -312.73713 0 251100 -312.73713 -312.73713 0.00097611157 -0.0017119407 -0.0013936268 0.0060339022 -312.73713 0 251200 -312.73713 -312.73713 0.00073696193 0.00086410758 0.00084753734 0.00049924086 -312.73713 0 251300 -312.73713 -312.73713 -1.6468726e-05 -1.6973949e-05 -1.6651626e-05 -1.5780604e-05 -312.73713 0 251331 -312.73713 -312.73713 6.8663821e-07 2.6506695e-06 -1.3447913e-06 7.5403644e-07 -312.73713 0 Loop time of 12.1809 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.736968224 -312.737131638 -312.737131638 Force two-norm initial, final = 0.232162 4.88768e-09 Force max component initial, final = 0.162795 3.21924e-09 Final line search alpha, max atom move = 1 3.21924e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.018 | 11.018 | 11.018 | 0.0 | 90.45 Neigh | 0.097184 | 0.097184 | 0.097184 | 0.0 | 0.80 Comm | 0.21935 | 0.21935 | 0.21935 | 0.0 | 1.80 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.01 Other | | 0.8448 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251331 -312.7306 -312.7306 33.965714 33.12826 18.923513 49.845368 -312.7306 0 251400 -312.73063 -312.73063 -0.13655214 -0.024411377 -0.15494335 -0.2303017 -312.73063 0 251500 -312.73063 -312.73063 -0.24218358 -0.19482022 -0.19147356 -0.34025697 -312.73063 0 251600 -312.73063 -312.73063 0.0068128076 -0.093237341 0.19998053 -0.086304765 -312.73063 0 251700 -312.73063 -312.73063 0.013259357 0.013597061 0.013948618 0.012232391 -312.73063 0 251791 -312.73063 -312.73063 0.0030818996 0.0025199798 0.0040919021 0.0026338169 -312.73063 0 Loop time of 7.63678 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.73060082 -312.730629747 -312.730629747 Force two-norm initial, final = 0.0793861 6.67334e-06 Force max component initial, final = 0.0605316 4.9694e-06 Final line search alpha, max atom move = 1 4.9694e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0352 | 7.0352 | 7.0352 | 0.0 | 92.12 Neigh | 0.049457 | 0.049457 | 0.049457 | 0.0 | 0.65 Comm | 0.061727 | 0.061727 | 0.061727 | 0.0 | 0.81 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.01 Other | | 0.4893 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251791 -312.73913 -312.73913 -38.620359 -35.555124 -19.206926 -61.099025 -312.73913 0 251800 -312.73916 -312.73916 -0.074329948 -0.27271117 -0.066000293 0.11572162 -312.73916 0 251900 -312.73916 -312.73916 -0.15950916 -0.34178842 -0.65216972 0.51543067 -312.73916 0 252000 -312.73916 -312.73916 -0.29683752 0.26295664 0.019436582 -1.1729058 -312.73916 0 252100 -312.73916 -312.73916 -0.46887406 -0.45038298 -0.55313242 -0.40310679 -312.73916 0 252200 -312.73916 -312.73916 0.27331618 0.65398806 -0.11688698 0.28284746 -312.73916 0 252300 -312.73916 -312.73916 0.1009617 -0.019633532 0.14963649 0.17288214 -312.73916 0 252400 -312.73916 -312.73916 0.012945714 0.012718913 0.012757512 0.013360717 -312.73916 0 252432 -312.73916 -312.73916 0.0077550794 0.011382132 -0.0039560157 0.015839122 -312.73916 0 Loop time of 10.5506 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.739131702 -312.739163097 -312.739163097 Force two-norm initial, final = 0.0916037 2.94578e-05 Force max component initial, final = 0.0742014 1.92353e-05 Final line search alpha, max atom move = 1 1.92353e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5814 | 9.5814 | 9.5814 | 0.0 | 90.81 Neigh | 0.092329 | 0.092329 | 0.092329 | 0.0 | 0.88 Comm | 0.22167 | 0.22167 | 0.22167 | 0.0 | 2.10 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.01 Other | | 0.6537 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252432 -312.76262 -312.76262 -57.758725 68.829125 -64.717255 -177.38804 -312.76262 0 252500 -312.76283 -312.76283 -4.0324977 -5.3166744 -3.4159737 -3.3648449 -312.76283 0 252600 -312.76284 -312.76284 0.080393314 -0.14697361 0.25143727 0.13671628 -312.76284 0 252700 -312.76284 -312.76284 0.055489291 0.0081768389 0.090323839 0.067967195 -312.76284 0 252800 -312.76284 -312.76284 0.090671381 -0.4099732 0.54480736 0.13717998 -312.76284 0 252900 -312.76284 -312.76284 0.00020550541 0.00017085132 -0.00041006626 0.00085573115 -312.76284 0 253000 -312.76284 -312.76284 3.4514668e-05 2.139633e-05 4.1961459e-05 4.0186214e-05 -312.76284 0 253100 -312.76284 -312.76284 1.9635521e-08 3.3018103e-07 -9.7211627e-09 -2.615533e-07 -312.76284 0 253200 -312.76284 -312.76284 -1.1707343e-08 -1.0986604e-08 1.8746922e-08 -4.2882346e-08 -312.76284 0 253277 -312.76284 -312.76284 -4.2042383e-09 -2.2066297e-09 -5.6995548e-09 -4.7065306e-09 -312.76284 0 Loop time of 14.1108 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.762623411 -312.762843077 -312.762843077 Force two-norm initial, final = 0.250006 9.89352e-12 Force max component initial, final = 0.215416 6.92113e-12 Final line search alpha, max atom move = 1 6.92113e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.682 | 12.682 | 12.682 | 0.0 | 89.87 Neigh | 0.14536 | 0.14536 | 0.14536 | 0.0 | 1.03 Comm | 0.32872 | 0.32872 | 0.32872 | 0.0 | 2.33 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00174 | 0.00174 | 0.00174 | 0.0 | 0.01 Other | | 0.9529 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253277 -312.79929 -312.79929 -73.781123 141.06996 -101.21014 -261.2032 -312.79929 0 253300 -312.79973 -312.79973 -9.0725739 15.368755 32.974188 -75.560664 -312.79973 0 253400 -312.79978 -312.79978 0.54715119 0.65468051 2.8578065 -1.8710334 -312.79978 0 253500 -312.79978 -312.79978 -0.84065321 -1.2525101 -0.60859396 -0.66085558 -312.79978 0 253600 -312.79978 -312.79978 0.55222363 0.2982004 1.1794102 0.17906034 -312.79978 0 253700 -312.79978 -312.79978 0.038910765 0.029968662 0.043453088 0.043310544 -312.79978 0 253800 -312.79978 -312.79978 1.1267574e-05 -5.5032626e-05 4.8178267e-05 4.0657081e-05 -312.79978 0 253830 -312.79978 -312.79978 -9.6171896e-06 -7.2503086e-06 -7.398493e-08 -2.1527275e-05 -312.79978 0 Loop time of 9.21303 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.799293561 -312.799778379 -312.799778379 Force two-norm initial, final = 0.389731 3.74362e-08 Force max component initial, final = 0.317173 2.61413e-08 Final line search alpha, max atom move = 1 2.61413e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.551 | 8.551 | 8.551 | 0.0 | 92.81 Neigh | 0.11727 | 0.11727 | 0.11727 | 0.0 | 1.27 Comm | 0.16088 | 0.16088 | 0.16088 | 0.0 | 1.75 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.3825 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253830 -312.84625 -312.84625 -58.447826 248.23166 -127.03063 -296.5445 -312.84625 0 253900 -312.84696 -312.84696 -3.8492252 -9.284107 -9.0201432 6.7565748 -312.84696 0 254000 -312.84698 -312.84698 -1.6238985 0.796094 -4.3576989 -1.3100906 -312.84698 0 254100 -312.84698 -312.84698 0.018347777 -0.10164475 1.1189074 -0.96221933 -312.84698 0 254200 -312.84698 -312.84698 -0.013638074 -0.01753845 -0.042714122 0.019338351 -312.84698 0 254300 -312.84698 -312.84698 0.041198739 0.087933147 0.073362649 -0.03769958 -312.84698 0 254400 -312.84698 -312.84698 0.0081219906 -0.12439552 0.043971266 0.10479023 -312.84698 0 254500 -312.84698 -312.84698 -0.01044447 -0.0060978864 -0.0058683139 -0.01936721 -312.84698 0 254600 -312.84698 -312.84698 7.7263206e-06 -4.2510751e-05 3.932709e-05 2.6362623e-05 -312.84698 0 254700 -312.84698 -312.84698 7.771902e-08 -4.5266743e-08 2.3256892e-07 4.5854885e-08 -312.84698 0 254721 -312.84698 -312.84698 2.1083027e-08 1.0544803e-08 1.1039444e-08 4.1664835e-08 -312.84698 0 Loop time of 15.0544 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.846248347 -312.846979255 -312.846979255 Force two-norm initial, final = 0.505061 6.52165e-11 Force max component initial, final = 0.360048 5.05919e-11 Final line search alpha, max atom move = 1 5.05919e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.492 | 13.492 | 13.492 | 0.0 | 89.62 Neigh | 0.40413 | 0.40413 | 0.40413 | 0.0 | 2.68 Comm | 0.26753 | 0.26753 | 0.26753 | 0.0 | 1.78 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.01 Other | | 0.8888 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 254721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254721 -312.90029 -312.90029 -93.052648 233.98314 -165.78681 -347.35427 -312.90029 0 254800 -312.90136 -312.90136 10.551253 -0.3266608 15.236173 16.744248 -312.90136 0 254900 -312.90139 -312.90139 0.50899507 0.47654868 2.2721729 -1.2217363 -312.90139 0 255000 -312.90139 -312.90139 -0.02955905 0.38025165 -0.26748355 -0.20144526 -312.90139 0 255100 -312.90139 -312.90139 0.010494491 0.075426766 -0.022860153 -0.02108314 -312.90139 0 255200 -312.90139 -312.90139 7.6120102e-05 0.0003981556 0.00022646123 -0.00039625653 -312.90139 0 255284 -312.90139 -312.90139 3.526471e-05 -0.00015597725 0.00017257252 8.9198855e-05 -312.90139 0 Loop time of 9.68713 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.900287204 -312.901387296 -312.901387296 Force two-norm initial, final = 0.560533 3.20281e-07 Force max component initial, final = 0.4217 2.09511e-07 Final line search alpha, max atom move = 1 2.09511e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6029 | 8.6029 | 8.6029 | 0.0 | 88.81 Neigh | 0.25685 | 0.25685 | 0.25685 | 0.0 | 2.65 Comm | 0.30755 | 0.30755 | 0.30755 | 0.0 | 3.17 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.01 Other | | 0.5185 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255284 -312.9582 -312.9582 -124.29755 295.27881 -250.57971 -417.59175 -312.9582 0 255300 -312.95921 -312.95921 18.987915 75.065355 -48.880867 30.779257 -312.95921 0 255400 -312.95952 -312.95952 3.5733055 -1.6062232 -0.01326209 12.339402 -312.95952 0 255500 -312.95953 -312.95953 3.8682676 4.1724138 4.3185878 3.1138012 -312.95953 0 255600 -312.95953 -312.95953 -0.090711471 -0.040255161 0.42123539 -0.65311464 -312.95953 0 255700 -312.95953 -312.95953 0.0043628438 0.038086063 -0.067232697 0.042235165 -312.95953 0 255800 -312.95953 -312.95953 -0.020311022 -0.06049142 0.011502007 -0.011943653 -312.95953 0 255829 -312.95953 -312.95953 0.00025782078 -0.0017763219 -0.0049119527 0.0074617369 -312.95953 0 Loop time of 9.48731 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.958195608 -312.95953319 -312.95953319 Force two-norm initial, final = 0.703953 1.27684e-05 Force max component initial, final = 0.506884 9.05794e-06 Final line search alpha, max atom move = 1 9.05794e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1207 | 8.1207 | 8.1207 | 0.0 | 85.60 Neigh | 0.60639 | 0.60639 | 0.60639 | 0.0 | 6.39 Comm | 0.19405 | 0.19405 | 0.19405 | 0.0 | 2.05 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.5649 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 255829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255829 -313.01378 -313.01378 -93.534891 311.57611 -222.32519 -369.85559 -313.01378 0 255900 -313.01487 -313.01487 -10.848726 11.320556 -33.762357 -10.104378 -313.01487 0 256000 -313.01493 -313.01493 0.68145859 1.1390561 -0.26089192 1.1662116 -313.01493 0 256100 -313.01493 -313.01493 0.20937151 -0.27486087 0.7083492 0.19462618 -313.01493 0 256200 -313.01493 -313.01493 0.37588002 0.52243693 -0.27417207 0.8793752 -313.01493 0 256300 -313.01493 -313.01493 0.029566619 0.053570081 -0.034399542 0.069529317 -313.01493 0 256307 -313.01493 -313.01493 -0.0048704931 0.023625785 -0.017355092 -0.020882172 -313.01493 0 Loop time of 8.45226 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.013776261 -313.014931233 -313.014931233 Force two-norm initial, final = 0.657906 4.48003e-05 Force max component initial, final = 0.44886 2.86595e-05 Final line search alpha, max atom move = 1 2.86595e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.385 | 7.385 | 7.385 | 0.0 | 87.37 Neigh | 0.37748 | 0.37748 | 0.37748 | 0.0 | 4.47 Comm | 0.16986 | 0.16986 | 0.16986 | 0.0 | 2.01 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.01 Other | | 0.5187 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 256307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256307 -313.06014 -313.06014 -41.401069 353.58691 -200.56743 -277.22269 -313.06014 0 256400 -313.06089 -313.06089 1.7904439 1.2421021 -0.26200096 4.3912307 -313.06089 0 256500 -313.0609 -313.0609 0.34913124 0.28907268 0.69340557 0.064915471 -313.0609 0 256600 -313.0609 -313.0609 0.00074754916 -0.040643955 -0.021199334 0.064085937 -313.0609 0 256700 -313.0609 -313.0609 0.0011490928 0.016002923 -0.0048111826 -0.0077444617 -313.0609 0 256800 -313.0609 -313.0609 -0.00056457479 -0.00076356592 0.00090839955 -0.001838558 -313.0609 0 256831 -313.0609 -313.0609 4.4464064e-06 0.00011401215 -8.7440269e-05 -1.3232664e-05 -313.0609 0 Loop time of 8.9485 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.060135505 -313.060899087 -313.060899087 Force two-norm initial, final = 0.605542 2.33116e-07 Force max component initial, final = 0.429059 1.38291e-07 Final line search alpha, max atom move = 1 1.38291e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9944 | 7.9944 | 7.9944 | 0.0 | 89.34 Neigh | 0.26957 | 0.26957 | 0.26957 | 0.0 | 3.01 Comm | 0.19464 | 0.19464 | 0.19464 | 0.0 | 2.18 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.4886 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256831 -313.09132 -313.09132 -91.102032 252.67486 -236.47155 -289.5094 -313.09132 0 256900 -313.09183 -313.09183 -9.2591103 -14.382398 1.144972 -14.539905 -313.09183 0 257000 -313.09187 -313.09187 -0.056038837 2.7603763 -5.3428468 2.414354 -313.09187 0 257100 -313.09187 -313.09187 0.095668859 -0.086467891 0.12786759 0.24560688 -313.09187 0 257200 -313.09187 -313.09187 0.047041994 -0.09085692 0.14955078 0.082432123 -313.09187 0 257300 -313.09187 -313.09187 7.2701575e-05 0.00042990504 0.00041400623 -0.00062580655 -313.09187 0 257400 -313.09187 -313.09187 0.00011212526 -3.5448996e-05 -0.00014671149 0.00051853628 -313.09187 0 257500 -313.09187 -313.09187 5.6603706e-07 5.3269774e-06 -3.4269023e-06 -2.0196389e-07 -313.09187 0 257600 -313.09187 -313.09187 6.4385239e-09 -9.4526566e-08 1.1680808e-07 -2.9659425e-09 -313.09187 0 257671 -313.09187 -313.09187 3.8744393e-09 9.3800949e-09 -1.6147911e-08 1.8391134e-08 -313.09187 0 Loop time of 14.0598 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.091320926 -313.091866494 -313.091866494 Force two-norm initial, final = 0.552448 3.78146e-11 Force max component initial, final = 0.351282 2.23166e-11 Final line search alpha, max atom move = 1 2.23166e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.579 | 12.579 | 12.579 | 0.0 | 89.47 Neigh | 0.20458 | 0.20458 | 0.20458 | 0.0 | 1.46 Comm | 0.31606 | 0.31606 | 0.31606 | 0.0 | 2.25 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.15 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.01 Other | | 0.9377 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 257671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257671 -313.09984 -313.09984 -49.443067 225.89234 -224.2349 -149.98663 -313.09984 0 257700 -313.10001 -313.10001 28.076585 25.292081 19.510542 39.427132 -313.10001 0 257800 -313.10004 -313.10004 0.7092108 -0.75490744 3.133003 -0.25046315 -313.10004 0 257900 -313.10004 -313.10004 0.38865027 0.00073908177 -0.30591328 1.471125 -313.10004 0 258000 -313.10004 -313.10004 -0.44616001 -0.67502153 -1.5326787 0.86922019 -313.10004 0 258100 -313.10004 -313.10004 -0.67842561 -0.78808875 -0.86894532 -0.37824278 -313.10004 0 258200 -313.10004 -313.10004 -0.24639254 -0.13470429 0.27773252 -0.88220586 -313.10004 0 258300 -313.10004 -313.10004 -0.29791857 -0.28797664 -0.51602704 -0.089752036 -313.10004 0 258400 -313.10004 -313.10004 -0.085946337 -0.1916579 -0.061012189 -0.0051689237 -313.10004 0 258500 -313.10004 -313.10004 -0.010836198 0.0090983669 -0.011645238 -0.029961724 -313.10004 0 258540 -313.10004 -313.10004 -0.0028164736 -0.0039807567 -0.0012848873 -0.0031837769 -313.10004 0 Loop time of 14.5459 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.099835311 -313.100044536 -313.100044536 Force two-norm initial, final = 0.428002 9.17488e-06 Force max component initial, final = 0.274057 4.828e-06 Final line search alpha, max atom move = 1 4.828e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.186 | 13.186 | 13.186 | 0.0 | 90.65 Neigh | 0.13029 | 0.13029 | 0.13029 | 0.0 | 0.90 Comm | 0.16611 | 0.16611 | 0.16611 | 0.0 | 1.14 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.15 Other | | 1.041 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 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 : 258540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258540 -313.08142 -313.08142 50.242952 205.02346 -195.27925 140.98464 -313.08142 0 258600 -313.08163 -313.08163 5.6561858 8.4479638 12.577216 -4.0566221 -313.08163 0 258700 -313.08164 -313.08164 -1.2310825 -0.77655909 -0.21365769 -2.7030307 -313.08164 0 258800 -313.08164 -313.08164 0.94149671 1.0548132 0.46253231 1.3071446 -313.08164 0 258900 -313.08164 -313.08164 -2.9028254e-05 -0.0015029404 0.001480577 -6.4721319e-05 -313.08164 0 259000 -313.08164 -313.08164 1.350154e-08 6.1552805e-07 -2.5408493e-07 -3.209385e-07 -313.08164 0 259100 -313.08164 -313.08164 1.9260803e-08 5.3838746e-08 4.6763802e-08 -4.2820139e-08 -313.08164 0 259200 -313.08164 -313.08164 -3.021075e-09 3.6833922e-09 7.7472817e-10 -1.3521345e-08 -313.08164 0 259235 -313.08164 -313.08164 4.4876175e-09 -3.7782449e-10 1.0699179e-08 3.1414983e-09 -313.08164 0 Loop time of 11.6458 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.081424382 -313.081641481 -313.081641481 Force two-norm initial, final = 0.386658 1.45029e-11 Force max component initial, final = 0.248722 1.29831e-11 Final line search alpha, max atom move = 1 1.29831e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 91.38 Neigh | 0.14621 | 0.14621 | 0.14621 | 0.0 | 1.26 Comm | 0.31541 | 0.31541 | 0.31541 | 0.0 | 2.71 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.01 Other | | 0.5401 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 259235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259235 -313.0342 -313.0342 85.599727 110.10406 -172.06338 318.7585 -313.0342 0 259300 -313.0351 -313.0351 0.23957171 -1.009183 21.187549 -19.459651 -313.0351 0 259400 -313.03514 -313.03514 -3.4745686 -3.4043771 -4.0549161 -2.9644127 -313.03514 0 259500 -313.03515 -313.03515 -1.5239567 -0.95581393 -0.077183517 -3.5388727 -313.03515 0 259600 -313.03515 -313.03515 -0.34202244 0.1142529 -0.45232875 -0.68799147 -313.03515 0 259700 -313.03515 -313.03515 0.14979305 0.15818597 -0.083472012 0.37466519 -313.03515 0 259800 -313.03515 -313.03515 0.028292752 0.047450674 0.21027944 -0.17285186 -313.03515 0 259900 -313.03515 -313.03515 -0.038551335 -0.028447586 -0.12194476 0.034738343 -313.03515 0 260000 -313.03515 -313.03515 0.0012589041 0.00088264712 0.00087231329 0.002021752 -313.03515 0 260100 -313.03515 -313.03515 2.9125457e-07 1.9337178e-06 2.7821149e-06 -3.842069e-06 -313.03515 0 260121 -313.03515 -313.03515 -3.3749801e-07 8.4854187e-06 -2.784722e-06 -6.7131907e-06 -313.03515 0 Loop time of 15.1467 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 = -313.034197363 -313.035149257 -313.035149257 Force two-norm initial, final = 0.471832 1.50817e-08 Force max component initial, final = 0.386725 1.02958e-08 Final line search alpha, max atom move = 1 1.02958e-08 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.402 | 13.402 | 13.402 | 0.0 | 88.48 Neigh | 0.5117 | 0.5117 | 0.5117 | 0.0 | 3.38 Comm | 0.29311 | 0.29311 | 0.29311 | 0.0 | 1.94 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.022163 | 0.022163 | 0.022163 | 0.0 | 0.15 Other | | 0.9177 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260121 -312.96078 -312.96078 105.21022 1.7347443 -147.09805 460.99398 -312.96078 0 260200 -312.96249 -312.96249 9.7614942 4.1351125 12.981872 12.167498 -312.96249 0 260300 -312.96251 -312.96251 0.78983136 1.458073 -0.089739391 1.0011605 -312.96251 0 260400 -312.96251 -312.96251 -0.15892465 -2.9517318 1.448659 1.0262988 -312.96251 0 260500 -312.96251 -312.96251 -0.055969889 -0.08451585 0.040167425 -0.12356124 -312.96251 0 260600 -312.96251 -312.96251 -0.004658109 -0.073914219 0.028279102 0.03166079 -312.96251 0 260700 -312.96251 -312.96251 -0.043803832 -0.066948148 -0.015711699 -0.04875165 -312.96251 0 260800 -312.96251 -312.96251 2.0577229e-05 0.0010119801 0.011292022 -0.012242271 -312.96251 0 260900 -312.96251 -312.96251 0.00012208311 0.0001265616 0.00013249013 0.00010719759 -312.96251 0 261000 -312.96251 -312.96251 5.5813279e-08 8.6653466e-07 9.2594657e-07 -1.6250414e-06 -312.96251 0 261089 -312.96251 -312.96251 -5.1725233e-10 -8.0401727e-09 1.8606178e-09 4.627798e-09 -312.96251 0 Loop time of 16.3513 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 = -312.96077789 -312.962510203 -312.962510203 Force two-norm initial, final = 0.610434 1.27002e-11 Force max component initial, final = 0.559383 9.75796e-12 Final line search alpha, max atom move = 1 9.75796e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.549 | 14.549 | 14.549 | 0.0 | 88.98 Neigh | 0.34835 | 0.34835 | 0.34835 | 0.0 | 2.13 Comm | 0.4422 | 0.4422 | 0.4422 | 0.0 | 2.70 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0019836 | 0.0019836 | 0.0019836 | 0.0 | 0.01 Other | | 1.009 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 261089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261089 -312.86549 -312.86549 200.50281 -82.483592 -55.434196 739.42622 -312.86549 0 261100 -312.86801 -312.86801 80.585319 101.7188 116.98173 23.055431 -312.86801 0 261200 -312.86897 -312.86897 -9.8277991 -6.9782666 -32.930669 10.425538 -312.86897 0 261300 -312.86898 -312.86898 2.6702638 1.2627218 5.1426866 1.6053832 -312.86898 0 261400 -312.86898 -312.86898 -0.50165141 0.7956254 -1.3280771 -0.97250252 -312.86898 0 261500 -312.86898 -312.86898 -0.49057014 -0.51140858 -0.53473199 -0.42556984 -312.86898 0 261600 -312.86898 -312.86898 -0.11253193 -0.12257948 -0.29443276 0.079416452 -312.86898 0 261700 -312.86898 -312.86898 -0.0049396199 0.022859042 0.0049238893 -0.042601791 -312.86898 0 261800 -312.86898 -312.86898 7.094319e-05 7.3322611e-05 6.8587452e-05 7.0919508e-05 -312.86898 0 261889 -312.86898 -312.86898 2.9272863e-06 6.1150847e-06 6.8219895e-07 1.9845752e-06 -312.86898 0 Loop time of 13.591 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.865486786 -312.868984257 -312.868984257 Force two-norm initial, final = 0.932993 7.87492e-09 Force max component initial, final = 0.897373 7.4249e-09 Final line search alpha, max atom move = 1 7.4249e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.256 | 12.256 | 12.256 | 0.0 | 90.18 Neigh | 0.40206 | 0.40206 | 0.40206 | 0.0 | 2.96 Comm | 0.23462 | 0.23462 | 0.23462 | 0.0 | 1.73 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.16 Other | | 0.6759 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 261889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261889 -312.75662 -312.75662 166.31114 -153.25916 -90.044853 742.23745 -312.75662 0 261900 -312.75978 -312.75978 -94.134849 51.360705 0.38029182 -334.14554 -312.75978 0 262000 -312.76066 -312.76066 -3.3629748 9.9577193 -24.957501 4.9108571 -312.76066 0 262100 -312.76067 -312.76067 0.21294064 -1.6751417 1.4133912 0.90057235 -312.76067 0 262200 -312.76067 -312.76067 0.097248434 0.6940782 -1.1537547 0.75142182 -312.76067 0 262300 -312.76067 -312.76067 0.20924541 0.19599746 0.40640297 0.02533581 -312.76067 0 262400 -312.76067 -312.76067 0.13381396 0.1349263 0.31657995 -0.050064381 -312.76067 0 262500 -312.76067 -312.76067 0.021331775 0.093725447 0.045458452 -0.075188574 -312.76067 0 262600 -312.76067 -312.76067 -0.01756604 -0.060867536 -0.069895499 0.078064915 -312.76067 0 262700 -312.76067 -312.76067 -0.00095622498 -0.0013119272 -0.0012281553 -0.00032859247 -312.76067 0 262800 -312.76067 -312.76067 -6.9068481e-07 -2.5120646e-06 2.6456529e-06 -2.2056427e-06 -312.76067 0 262821 -312.76067 -312.76067 3.6143837e-07 3.7569439e-07 8.2077531e-07 -1.1215458e-07 -312.76067 0 Loop time of 15.7679 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.756617328 -312.760666541 -312.760666541 Force two-norm initial, final = 0.961159 4.43199e-09 Force max component initial, final = 0.901069 1.07168e-09 Final line search alpha, max atom move = 1 1.07168e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.068 | 14.068 | 14.068 | 0.0 | 89.22 Neigh | 0.34383 | 0.34383 | 0.34383 | 0.0 | 2.18 Comm | 0.2864 | 0.2864 | 0.2864 | 0.0 | 1.82 Output | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.13 Modify | 0.038538 | 0.038538 | 0.038538 | 0.0 | 0.24 Other | | 1.01 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262821 -312.63946 -312.63946 191.98472 -198.71735 -38.337927 813.00945 -312.63946 0 262900 -312.64413 -312.64413 2.844985 6.4860381 -0.53483548 2.5837523 -312.64413 0 263000 -312.64417 -312.64417 -2.4033327 2.1105236 -5.1296743 -4.1908473 -312.64417 0 263100 -312.64417 -312.64417 -0.52059973 -0.96560496 -0.027042935 -0.56915131 -312.64417 0 263200 -312.64417 -312.64417 0.0037063499 0.016623101 -0.0056175935 0.00011354237 -312.64417 0 263300 -312.64417 -312.64417 -0.012379551 -0.032342186 -0.0054493217 0.00065285372 -312.64417 0 263362 -312.64417 -312.64417 -0.0010293807 0.0017289842 -0.00051966182 -0.0042974646 -312.64417 0 Loop time of 9.3447 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.639461448 -312.644172093 -312.644172093 Force two-norm initial, final = 1.05459 5.70722e-06 Force max component initial, final = 0.987226 5.21744e-06 Final line search alpha, max atom move = 1 5.21744e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0641 | 8.0641 | 8.0641 | 0.0 | 86.30 Neigh | 0.47265 | 0.47265 | 0.47265 | 0.0 | 5.06 Comm | 0.20888 | 0.20888 | 0.20888 | 0.0 | 2.24 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.01 Other | | 0.5977 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 74 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 : 263362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263362 -312.52112 -312.52112 169.10293 -272.63943 -25.740081 805.68829 -312.52112 0 263400 -312.52547 -312.52547 -12.376335 -13.716234 4.307379 -27.720151 -312.52547 0 263500 -312.52575 -312.52575 0.38178495 -2.1429933 7.6621124 -4.3737642 -312.52575 0 263600 -312.52576 -312.52576 1.6110223 2.5302495 -2.7885095 5.0913268 -312.52576 0 263700 -312.52576 -312.52576 0.15123006 0.58664778 -0.1254436 -0.0075139892 -312.52576 0 263800 -312.52576 -312.52576 0.27529824 0.27138948 0.26363682 0.29086842 -312.52576 0 263900 -312.52576 -312.52576 -0.044619867 -0.048959954 -0.13188767 0.046988028 -312.52576 0 264000 -312.52576 -312.52576 -0.014515152 0.0088393357 0.0090499433 -0.061434736 -312.52576 0 264100 -312.52576 -312.52576 -0.088117245 -0.046021769 -0.066550681 -0.15177929 -312.52576 0 264200 -312.52576 -312.52576 -8.6704834e-06 -3.6029862e-05 -4.7610821e-05 5.7629233e-05 -312.52576 0 264238 -312.52576 -312.52576 -3.1177228e-07 -2.0860064e-06 -2.6295294e-07 1.4136425e-06 -312.52576 0 Loop time of 15.2019 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.521115922 -312.525763381 -312.525763381 Force two-norm initial, final = 1.0708 9.27886e-09 Force max component initial, final = 0.978616 2.53505e-09 Final line search alpha, max atom move = 1 2.53505e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 86.43 Neigh | 0.88886 | 0.88886 | 0.88886 | 0.0 | 5.85 Comm | 0.25131 | 0.25131 | 0.25131 | 0.0 | 1.65 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 0.01 Other | | 0.9201 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 264238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264238 -312.40644 -312.40644 153.17675 -292.8222 -32.731908 785.08435 -312.40644 0 264300 -312.41063 -312.41063 -1.8071472 -12.820955 4.8779719 2.5215412 -312.41063 0 264400 -312.41072 -312.41072 -2.8811803 -5.5721686 1.21839 -4.2897623 -312.41072 0 264500 -312.41072 -312.41072 1.0579802 0.39630849 1.4481193 1.3295128 -312.41072 0 264600 -312.41072 -312.41072 -1.0913448 -2.4200688 0.52684328 -1.3808089 -312.41072 0 264700 -312.41072 -312.41072 0.021684494 0.032083647 0.031688537 0.0012812968 -312.41072 0 264800 -312.41072 -312.41072 0.0052617335 -0.0044347974 0.0092711048 0.010948893 -312.41072 0 264812 -312.41072 -312.41072 0.00026344552 -0.009776733 0.0056554875 0.0049115821 -312.41072 0 Loop time of 9.80991 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.406435129 -312.410721295 -312.410721295 Force two-norm initial, final = 1.05379 1.82375e-05 Force max component initial, final = 0.953842 1.18842e-05 Final line search alpha, max atom move = 1 1.18842e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5183 | 8.5183 | 8.5183 | 0.0 | 86.83 Neigh | 0.3141 | 0.3141 | 0.3141 | 0.0 | 3.20 Comm | 0.20577 | 0.20577 | 0.20577 | 0.0 | 2.10 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.22 Other | | 0.7499 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 264812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264812 -312.30076 -312.30076 183.15158 -229.77631 -18.090577 797.32162 -312.30076 0 264900 -312.3048 -312.3048 -8.715918 -5.2852263 -11.034597 -9.8279304 -312.3048 0 265000 -312.3049 -312.3049 -0.42996774 2.0329346 -7.0166189 3.693781 -312.3049 0 265100 -312.30491 -312.30491 0.68065639 -1.3605238 1.2833839 2.1191091 -312.30491 0 265200 -312.30491 -312.30491 -0.014394702 -0.025254334 -0.0029865405 -0.014943232 -312.30491 0 265300 -312.30491 -312.30491 -0.00019543815 -0.00064945931 0.00028342219 -0.00022027733 -312.30491 0 265389 -312.30491 -312.30491 1.1949514e-06 -4.6327652e-06 1.2310551e-06 6.9865642e-06 -312.30491 0 Loop time of 10.371 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.300760128 -312.304907592 -312.304907592 Force two-norm initial, final = 1.03942 1.60724e-08 Force max component initial, final = 0.968951 8.48935e-09 Final line search alpha, max atom move = 1 8.48935e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6213 | 8.6213 | 8.6213 | 0.0 | 83.13 Neigh | 0.94097 | 0.94097 | 0.94097 | 0.0 | 9.07 Comm | 0.25289 | 0.25289 | 0.25289 | 0.0 | 2.44 Output | 0.020581 | 0.020581 | 0.020581 | 0.0 | 0.20 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.01 Other | | 0.5341 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 265389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265389 -312.20957 -312.20957 138.1306 -214.26469 -38.333084 666.98959 -312.20957 0 265400 -312.21184 -312.21184 -40.190247 -184.60152 14.943187 49.087593 -312.21184 0 265500 -312.21251 -312.21251 3.2382276 -9.3173647 19.857693 -0.8256459 -312.21251 0 265600 -312.21254 -312.21254 1.6126622 3.9866438 7.2010878 -6.3497451 -312.21254 0 265700 -312.21255 -312.21255 0.15209604 0.57673851 0.46921248 -0.58966287 -312.21255 0 265800 -312.21255 -312.21255 0.024526532 -0.16752154 -0.093048905 0.33415004 -312.21255 0 265900 -312.21255 -312.21255 -0.10617286 -0.13690726 -0.17066862 -0.010942687 -312.21255 0 266000 -312.21255 -312.21255 0.00037237829 -0.0056445975 0.0057152397 0.0010464927 -312.21255 0 266100 -312.21255 -312.21255 2.8930833e-06 2.6988275e-06 2.7478102e-06 3.2326121e-06 -312.21255 0 266169 -312.21255 -312.21255 -1.0170696e-06 -6.5054914e-07 -1.4254355e-06 -9.7522422e-07 -312.21255 0 Loop time of 13.4154 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.209570399 -312.212550514 -312.212550514 Force two-norm initial, final = 0.880414 2.38934e-09 Force max component initial, final = 0.810832 1.73322e-09 Final line search alpha, max atom move = 1 1.73322e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.899 | 11.899 | 11.899 | 0.0 | 88.70 Neigh | 0.60565 | 0.60565 | 0.60565 | 0.0 | 4.51 Comm | 0.19142 | 0.19142 | 0.19142 | 0.0 | 1.43 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.01 Other | | 0.7173 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266169 -312.13428 -312.13428 143.16608 -192.67229 -4.8105078 626.98103 -312.13428 0 266200 -312.13629 -312.13629 10.133198 -5.5896599 25.511393 10.47786 -312.13629 0 266300 -312.13648 -312.13648 -3.3974643 -5.0992164 -3.209936 -1.8832404 -312.13648 0 266400 -312.13648 -312.13648 -1.0379327 -2.6289344 -2.069751 1.5848873 -312.13648 0 266500 -312.13648 -312.13648 0.1381999 0.1247528 0.64848237 -0.35863547 -312.13648 0 266600 -312.13648 -312.13648 -0.01310062 -0.012307817 -0.011268165 -0.015725877 -312.13648 0 266700 -312.13648 -312.13648 0.0029349028 0.0050426603 0.0015232712 0.002238777 -312.13648 0 266795 -312.13648 -312.13648 0.00015442365 6.6813376e-05 0.00023236281 0.00016409475 -312.13648 0 Loop time of 10.6298 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.134281253 -312.136480213 -312.136480213 Force two-norm initial, final = 0.818716 3.82233e-07 Force max component initial, final = 0.762386 2.82604e-07 Final line search alpha, max atom move = 1 2.82604e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4519 | 9.4519 | 9.4519 | 0.0 | 88.92 Neigh | 0.40224 | 0.40224 | 0.40224 | 0.0 | 3.78 Comm | 0.29822 | 0.29822 | 0.29822 | 0.0 | 2.81 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.042009 | 0.042009 | 0.042009 | 0.0 | 0.40 Other | | 0.4353 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 266795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266795 -312.07681 -312.07681 119.20847 -116.41555 29.91769 444.12327 -312.07681 0 266800 -312.07761 -312.07761 -67.562368 -0.39558295 -108.38113 -93.910395 -312.07761 0 266900 -312.07805 -312.07805 0.47939007 8.4937948 -13.756536 6.7009116 -312.07805 0 267000 -312.07806 -312.07806 0.040634097 0.42168314 0.24428366 -0.5440645 -312.07806 0 267100 -312.07806 -312.07806 0.042396482 0.18261811 -0.25353224 0.19810358 -312.07806 0 267200 -312.07806 -312.07806 0.0012547644 0.0024878421 0.0030055035 -0.0017290523 -312.07806 0 267300 -312.07806 -312.07806 0.00053620574 0.00044285172 0.00050171239 0.00066405311 -312.07806 0 267304 -312.07806 -312.07806 0.00093882883 0.00098452317 0.00076870473 0.0010632586 -312.07806 0 Loop time of 8.6155 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.076807601 -312.078058155 -312.078058155 Force two-norm initial, final = 0.577331 2.00936e-06 Force max component initial, final = 0.540175 1.29318e-06 Final line search alpha, max atom move = 1 1.29318e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8653 | 7.8653 | 7.8653 | 0.0 | 91.29 Neigh | 0.24118 | 0.24118 | 0.24118 | 0.0 | 2.80 Comm | 0.14828 | 0.14828 | 0.14828 | 0.0 | 1.72 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.021328 | 0.021328 | 0.021328 | 0.0 | 0.25 Other | | 0.3392 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 52 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 : 267304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267304 -312.03739 -312.03739 41.057778 -126.31411 0.33814923 249.14929 -312.03739 0 267400 -312.03787 -312.03787 -2.8700174 -2.0657494 -12.15248 5.6081768 -312.03787 0 267500 -312.03787 -312.03787 -1.5470087 -0.39246371 -3.1710205 -1.0775419 -312.03787 0 267600 -312.03787 -312.03787 0.41386694 0.65129355 0.12924828 0.461059 -312.03787 0 267700 -312.03787 -312.03787 0.049736865 0.059118095 0.086658368 0.0034341335 -312.03787 0 267800 -312.03787 -312.03787 0.041302003 0.088728973 0.031135547 0.0040414904 -312.03787 0 267900 -312.03787 -312.03787 -0.00070719329 0.00045736742 -0.0030909122 0.00051196489 -312.03787 0 268000 -312.03787 -312.03787 1.3067548e-05 0.00032845746 4.7694568e-05 -0.00033694939 -312.03787 0 268005 -312.03787 -312.03787 -6.4118283e-05 -0.00027694974 0.00035635217 -0.00027175727 -312.03787 0 Loop time of 11.5654 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.037394139 -312.037874171 -312.037874171 Force two-norm initial, final = 0.35206 6.63281e-07 Force max component initial, final = 0.303093 4.33524e-07 Final line search alpha, max atom move = 1 4.33524e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.565 | 10.565 | 10.565 | 0.0 | 91.35 Neigh | 0.1059 | 0.1059 | 0.1059 | 0.0 | 0.92 Comm | 0.234 | 0.234 | 0.234 | 0.0 | 2.02 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.01 Other | | 0.6592 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268005 -312.01764 -312.01764 -13.288104 -106.55417 -36.532797 103.22265 -312.01764 0 268100 -312.01774 -312.01774 -0.5456257 -0.77376568 -0.95276553 0.089654111 -312.01774 0 268200 -312.01774 -312.01774 -0.13895967 -0.42918946 -0.025251883 0.037562333 -312.01774 0 268300 -312.01774 -312.01774 -0.012464717 -0.032228444 -0.0089729947 0.0038072866 -312.01774 0 268386 -312.01774 -312.01774 -0.00010763359 -0.0012338426 -0.0012489065 0.0021598483 -312.01774 0 Loop time of 6.33355 on 1 procs for 381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.01764129 -312.017741288 -312.017741288 Force two-norm initial, final = 0.190956 3.40076e-06 Force max component initial, final = 0.129634 2.62751e-06 Final line search alpha, max atom move = 1 2.62751e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6317 | 5.6317 | 5.6317 | 0.0 | 88.92 Neigh | 0.12082 | 0.12082 | 0.12082 | 0.0 | 1.91 Comm | 0.094736 | 0.094736 | 0.094736 | 0.0 | 1.50 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.01 Other | | 0.4855 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268386 -312.01754 -312.01754 -26.491593 -45.013345 -2.6549436 -31.806489 -312.01754 0 268400 -312.01756 -312.01756 -2.0421456 1.0726588 -1.9713408 -5.2277548 -312.01756 0 268500 -312.01757 -312.01757 -1.0477731 -1.6156067 -0.042452464 -1.4852602 -312.01757 0 268600 -312.01757 -312.01757 -0.12312137 -0.050739632 -0.28843957 -0.030184897 -312.01757 0 268700 -312.01757 -312.01757 -0.13813123 -0.61584425 -0.055802995 0.25725354 -312.01757 0 268800 -312.01757 -312.01757 -0.00061368463 0.0066549774 -0.00010538174 -0.0083906496 -312.01757 0 268900 -312.01757 -312.01757 -2.8388475e-06 -1.3213131e-05 -5.6336153e-05 6.1032741e-05 -312.01757 0 268952 -312.01757 -312.01757 -2.2717916e-08 -5.2315117e-09 -4.1660127e-08 -2.126211e-08 -312.01757 0 Loop time of 9.32512 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.01754331 -312.01756926 -312.01756926 Force two-norm initial, final = 0.0690641 1.92412e-09 Force max component initial, final = 0.0547632 4.33792e-10 Final line search alpha, max atom move = 1 4.33792e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5515 | 8.5515 | 8.5515 | 0.0 | 91.70 Neigh | 0.023315 | 0.023315 | 0.023315 | 0.0 | 0.25 Comm | 0.14042 | 0.14042 | 0.14042 | 0.0 | 1.51 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.01 Other | | 0.6085 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268952 -312.03713 -312.03713 -39.249097 13.540578 34.14 -165.42787 -312.03713 0 269000 -312.03728 -312.03728 0.76256062 4.4532441 -0.91348277 -1.2520794 -312.03728 0 269100 -312.03729 -312.03729 0.63934032 0.87660024 1.002079 0.039341708 -312.03729 0 269200 -312.03729 -312.03729 -0.018525405 -0.23647733 0.08257314 0.098327976 -312.03729 0 269300 -312.03729 -312.03729 -0.058864404 -0.019302006 -0.16990934 0.012618134 -312.03729 0 269400 -312.03729 -312.03729 -0.00027646533 0.0035364712 -0.0088066886 0.0044408214 -312.03729 0 269500 -312.03729 -312.03729 7.9217679e-05 -7.8082856e-05 0.00022269749 9.3038408e-05 -312.03729 0 269566 -312.03729 -312.03729 -4.7566348e-06 4.8138447e-07 7.2697396e-06 -2.2021028e-05 -312.03729 0 Loop time of 10.2985 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.037130162 -312.037289382 -312.037289382 Force two-norm initial, final = 0.211803 6.60921e-08 Force max component initial, final = 0.201252 2.67902e-08 Final line search alpha, max atom move = 1 2.67902e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3245 | 9.3245 | 9.3245 | 0.0 | 90.54 Neigh | 0.21091 | 0.21091 | 0.21091 | 0.0 | 2.05 Comm | 0.27086 | 0.27086 | 0.27086 | 0.0 | 2.63 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.01 Other | | 0.4907 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269566 -312.07684 -312.07684 -66.36546 75.038474 1.5286739 -275.66353 -312.07684 0 269600 -312.0773 -312.0773 3.6786398 31.429567 -30.035019 9.6413723 -312.0773 0 269700 -312.07736 -312.07736 0.24611518 -1.0769576 2.1232751 -0.307972 -312.07736 0 269800 -312.07736 -312.07736 -0.14101895 -0.045477959 -0.209545 -0.16803388 -312.07736 0 269900 -312.07736 -312.07736 0.081432871 -0.0078063031 0.22680315 0.025301767 -312.07736 0 270000 -312.07736 -312.07736 0.0066664083 -0.0014575753 -0.022637955 0.044094755 -312.07736 0 270100 -312.07736 -312.07736 -0.00020953667 -1.6588059e-05 -0.00020980464 -0.00040221732 -312.07736 0 270200 -312.07736 -312.07736 1.1525939e-05 5.6115503e-08 1.8649324e-05 1.5872378e-05 -312.07736 0 270300 -312.07736 -312.07736 1.3738136e-07 -3.6030102e-07 -2.3368024e-07 1.0061253e-06 -312.07736 0 270400 -312.07736 -312.07736 1.6306813e-09 -9.6788931e-09 9.5777392e-09 4.9931979e-09 -312.07736 0 270474 -312.07736 -312.07736 9.0537485e-10 -1.653315e-10 1.2431617e-09 1.6382944e-09 -312.07736 0 Loop time of 15.3151 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.076836464 -312.0773578 -312.0773578 Force two-norm initial, final = 0.359625 3.22543e-12 Force max component initial, final = 0.335337 1.99299e-12 Final line search alpha, max atom move = 1 1.99299e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.091 | 14.091 | 14.091 | 0.0 | 92.01 Neigh | 0.33395 | 0.33395 | 0.33395 | 0.0 | 2.18 Comm | 0.3414 | 0.3414 | 0.3414 | 0.0 | 2.23 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 0.01 Other | | 0.5462 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 270474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270474 -312.13451 -312.13451 -88.94171 127.92483 3.3635509 -398.11351 -312.13451 0 270500 -312.13548 -312.13548 30.94666 27.573427 70.17869 -4.9121376 -312.13548 0 270600 -312.13569 -312.13569 -5.7246931 33.751796 -17.958097 -32.967778 -312.13569 0 270700 -312.13571 -312.13571 -1.1092167 0.34893358 -1.514321 -2.1622626 -312.13571 0 270800 -312.13571 -312.13571 -2.4686504 -1.8448564 -1.5671092 -3.9939857 -312.13571 0 270900 -312.13571 -312.13571 0.1058704 0.35685745 -0.53550499 0.49625875 -312.13571 0 271000 -312.13571 -312.13571 0.0050494679 0.049501508 -0.0020605716 -0.032292532 -312.13571 0 271100 -312.13571 -312.13571 -0.00014723085 0.00060392505 -0.00054194489 -0.00050367272 -312.13571 0 271193 -312.13571 -312.13571 1.5366842e-07 3.5354224e-06 1.4980973e-05 -1.805539e-05 -312.13571 0 Loop time of 12.2693 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.134512382 -312.135712965 -312.135712965 Force two-norm initial, final = 0.526025 3.11985e-08 Force max component initial, final = 0.484238 2.1962e-08 Final line search alpha, max atom move = 1 2.1962e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 88.56 Neigh | 0.38997 | 0.38997 | 0.38997 | 0.0 | 3.18 Comm | 0.29259 | 0.29259 | 0.29259 | 0.0 | 2.38 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.18 Other | | 0.699 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 88 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 : 271193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271193 -312.21042 -312.21042 -85.327406 232.41357 47.138093 -535.53388 -312.21042 0 271200 -312.21167 -312.21167 15.52413 -12.398955 57.839019 1.1323257 -312.21167 0 271300 -312.21236 -312.21236 -13.052354 -23.784036 -4.7720398 -10.600985 -312.21236 0 271400 -312.21238 -312.21238 1.8581227 -0.3520942 4.9751074 0.95135498 -312.21238 0 271500 -312.21238 -312.21238 -0.52742459 0.23457557 -1.7593808 -0.057468522 -312.21238 0 271600 -312.21238 -312.21238 -0.33063884 -0.3990156 -0.14945322 -0.44344768 -312.21238 0 271700 -312.21238 -312.21238 0.017031698 0.0073800312 0.088804079 -0.045089015 -312.21238 0 271800 -312.21238 -312.21238 0.066559568 0.044804848 -0.0051873686 0.16006122 -312.21238 0 271900 -312.21238 -312.21238 -0.0052965655 -0.0040875305 -0.0034307785 -0.0083713874 -312.21238 0 271912 -312.21238 -312.21238 0.003994475 0.0025228851 0.0020906775 0.0073698624 -312.21238 0 Loop time of 12.3181 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.210424238 -312.212380324 -312.212380324 Force two-norm initial, final = 0.731906 1.63864e-05 Force max component initial, final = 0.651247 8.96333e-06 Final line search alpha, max atom move = 1 8.96333e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.551 | 10.551 | 10.551 | 0.0 | 85.65 Neigh | 0.55744 | 0.55744 | 0.55744 | 0.0 | 4.53 Comm | 0.19944 | 0.19944 | 0.19944 | 0.0 | 1.62 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.042138 | 0.042138 | 0.042138 | 0.0 | 0.34 Other | | 0.9678 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 102 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 : 271912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271912 -312.30277 -312.30277 -119.21919 264.2902 18.869111 -640.81687 -312.30277 0 272000 -312.30548 -312.30548 -5.1784143 1.0145651 -3.7851257 -12.764682 -312.30548 0 272100 -312.30553 -312.30553 -1.2206545 -3.8042393 -2.1841111 2.3263871 -312.30553 0 272200 -312.30553 -312.30553 -0.80140563 1.2853238 -1.4192277 -2.270313 -312.30553 0 272300 -312.30553 -312.30553 0.017059155 0.020817369 0.076275481 -0.045915385 -312.30553 0 272400 -312.30553 -312.30553 0.0095975521 0.040305912 -0.27239551 0.26088226 -312.30553 0 272500 -312.30553 -312.30553 0.078021674 0.027240462 0.088422508 0.11840205 -312.30553 0 272600 -312.30553 -312.30553 0.081510723 0.21715419 0.10053044 -0.073152465 -312.30553 0 272700 -312.30553 -312.30553 0.000843852 1.1120793e-05 0.00051945202 0.0020009832 -312.30553 0 272800 -312.30553 -312.30553 -3.8998942e-05 1.3334859e-05 2.8402629e-05 -0.00015873431 -312.30553 0 272900 -312.30553 -312.30553 -9.0578417e-07 -1.4195979e-05 6.8590464e-06 4.6195797e-06 -312.30553 0 273000 -312.30553 -312.30553 2.8947201e-09 -5.6643254e-08 -1.600725e-09 6.6928139e-08 -312.30553 0 273100 -312.30553 -312.30553 8.4701587e-09 2.3116491e-08 -3.5393903e-09 5.8333753e-09 -312.30553 0 273141 -312.30553 -312.30553 2.6735032e-09 1.1465958e-09 9.1195718e-09 -2.2456582e-09 -312.30553 0 Loop time of 20.6514 on 1 procs for 1229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.302768351 -312.30553152 -312.30553152 Force two-norm initial, final = 0.867437 1.18841e-11 Force max component initial, final = 0.779108 1.10859e-11 Final line search alpha, max atom move = 1 1.10859e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.663 | 18.663 | 18.663 | 0.0 | 90.37 Neigh | 0.46084 | 0.46084 | 0.46084 | 0.0 | 2.23 Comm | 0.36345 | 0.36345 | 0.36345 | 0.0 | 1.76 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.043288 | 0.043288 | 0.043288 | 0.0 | 0.21 Other | | 1.12 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273141 -312.40798 -312.40798 -133.99263 266.07936 17.788075 -685.84532 -312.40798 0 273200 -312.41129 -312.41129 18.960947 14.218938 17.296289 25.367615 -312.41129 0 273300 -312.41143 -312.41143 -0.36666174 9.8923179 -3.8578818 -7.1344213 -312.41143 0 273400 -312.41143 -312.41143 1.1932878 -0.34808133 0.84831247 3.0796322 -312.41143 0 273500 -312.41143 -312.41143 0.12101913 -0.073847123 0.19267728 0.24422723 -312.41143 0 273600 -312.41143 -312.41143 -0.12930573 -0.069245023 -0.17456373 -0.14410843 -312.41143 0 273700 -312.41143 -312.41143 -0.00063233267 -9.2295481e-05 -0.00095232983 -0.00085237269 -312.41143 0 273731 -312.41143 -312.41143 0.00016758707 0.0003099064 -2.4718324e-05 0.00021757313 -312.41143 0 Loop time of 10.2405 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.407978408 -312.411432996 -312.411432996 Force two-norm initial, final = 0.924173 4.70413e-07 Force max component initial, final = 0.833674 3.76531e-07 Final line search alpha, max atom move = 1 3.76531e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8841 | 8.8841 | 8.8841 | 0.0 | 86.75 Neigh | 0.54501 | 0.54501 | 0.54501 | 0.0 | 5.32 Comm | 0.25442 | 0.25442 | 0.25442 | 0.0 | 2.48 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.01 Other | | 0.5555 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 273731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273731 -312.52132 -312.52132 -141.60162 274.94096 31.487805 -731.23362 -312.52132 0 273800 -312.52521 -312.52521 23.133408 17.052495 17.21509 35.132637 -312.52521 0 273900 -312.52536 -312.52536 2.8697554 4.4587612 -0.11765775 4.2681626 -312.52536 0 274000 -312.52536 -312.52536 1.036946 2.5512552 -1.371882 1.9314647 -312.52536 0 274100 -312.52536 -312.52536 -0.10088554 0.37756492 -0.35989133 -0.32033019 -312.52536 0 274200 -312.52536 -312.52536 -0.19995039 -0.036714774 -0.31611977 -0.24701663 -312.52536 0 274300 -312.52536 -312.52536 0.0065613525 0.00038900479 0.0086604808 0.010634572 -312.52536 0 274400 -312.52536 -312.52536 -0.0039230665 0.0016547902 -0.0069693864 -0.0064546033 -312.52536 0 274500 -312.52536 -312.52536 7.005656e-05 0.00015278689 -1.3078187e-05 7.0460976e-05 -312.52536 0 274600 -312.52536 -312.52536 -1.7127229e-08 5.4699556e-09 3.7234162e-09 -6.0575059e-08 -312.52536 0 274638 -312.52536 -312.52536 -2.8472736e-08 1.2305249e-08 -2.9614568e-08 -6.810889e-08 -312.52536 0 Loop time of 15.4368 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.521315609 -312.525364715 -312.525364715 Force two-norm initial, final = 0.98262 9.16919e-11 Force max component initial, final = 0.888635 8.27846e-11 Final line search alpha, max atom move = 1 8.27846e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.506 | 13.506 | 13.506 | 0.0 | 87.49 Neigh | 0.61011 | 0.61011 | 0.61011 | 0.0 | 3.95 Comm | 0.3393 | 0.3393 | 0.3393 | 0.0 | 2.20 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.018126 | 0.018126 | 0.018126 | 0.0 | 0.12 Other | | 0.9626 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 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 : 274638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274638 -312.63824 -312.63824 -156.81738 254.50233 23.775486 -748.72997 -312.63824 0 274700 -312.64239 -312.64239 4.4922616 15.283477 20.986536 -22.793228 -312.64239 0 274800 -312.6426 -312.6426 5.8762661 8.5784484 0.76440354 8.2859463 -312.6426 0 274900 -312.64262 -312.64262 1.4318385 3.4850139 2.1974109 -1.3869094 -312.64262 0 275000 -312.64262 -312.64262 -0.010988353 -0.068602134 -0.087025156 0.12266223 -312.64262 0 275100 -312.64262 -312.64262 -0.027966576 0.054754538 0.05420419 -0.19285846 -312.64262 0 275200 -312.64262 -312.64262 -0.029528289 -0.024368716 0.024897229 -0.08911338 -312.64262 0 275300 -312.64262 -312.64262 0.097300007 0.007261747 0.028218089 0.25642019 -312.64262 0 275400 -312.64262 -312.64262 -0.034991239 -0.048180548 -0.053327334 -0.0034658345 -312.64262 0 275499 -312.64262 -312.64262 6.9107553e-06 -3.7042456e-05 -9.232085e-08 5.7867043e-05 -312.64262 0 Loop time of 15.0115 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.638242178 -312.64262271 -312.64262271 Force two-norm initial, final = 0.995669 2.57447e-07 Force max component initial, final = 0.909674 7.03189e-08 Final line search alpha, max atom move = 1 7.03189e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.816 | 12.816 | 12.816 | 0.0 | 85.37 Neigh | 0.94152 | 0.94152 | 0.94152 | 0.0 | 6.27 Comm | 0.26013 | 0.26013 | 0.26013 | 0.0 | 1.73 Output | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.14 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.15 Other | | 0.9513 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 275499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275499 -312.75348 -312.75348 -152.53684 224.92707 43.269007 -725.8066 -312.75348 0 275500 -312.75376 -312.75376 106.65479 135.59546 79.303506 105.0654 -312.75376 0 275600 -312.75764 -312.75764 5.5984721 18.848828 17.559499 -19.612911 -312.75764 0 275700 -312.75773 -312.75773 2.5643315 2.3438704 -3.1134732 8.4625974 -312.75773 0 275800 -312.75773 -312.75773 1.4312273 4.0236135 2.1470366 -1.8769683 -312.75773 0 275900 -312.75773 -312.75773 0.10643061 0.2722023 -0.29339391 0.34048344 -312.75773 0 276000 -312.75773 -312.75773 -0.060202249 -0.32493852 0.00041671646 0.14391505 -312.75773 0 276100 -312.75773 -312.75773 -0.015996017 -0.045387751 0.028513388 -0.031113687 -312.75773 0 276200 -312.75773 -312.75773 0.017367598 0.020566318 0.022513549 0.0090229287 -312.75773 0 276300 -312.75773 -312.75773 -7.6601337e-07 2.0936299e-06 3.1187234e-06 -7.5103934e-06 -312.75773 0 276400 -312.75773 -312.75773 5.7991304e-08 -7.1237691e-08 9.0271462e-08 1.5494014e-07 -312.75773 0 276500 -312.75773 -312.75773 -2.2526273e-08 -5.6690838e-08 -2.4708877e-08 1.3820897e-08 -312.75773 0 276567 -312.75773 -312.75773 6.836129e-10 -1.2733925e-08 -3.6270893e-09 1.8411853e-08 -312.75773 0 Loop time of 18.0609 on 1 procs for 1068 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.753479148 -312.757729806 -312.757729806 Force two-norm initial, final = 0.958981 2.88098e-11 Force max component initial, final = 0.881593 2.23682e-11 Final line search alpha, max atom move = 1 2.23682e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.897 | 15.897 | 15.897 | 0.0 | 88.02 Neigh | 0.47137 | 0.47137 | 0.47137 | 0.0 | 2.61 Comm | 0.25391 | 0.25391 | 0.25391 | 0.0 | 1.41 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0021155 | 0.0021155 | 0.0021155 | 0.0 | 0.01 Other | | 1.436 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 98 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 : 276567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276567 -312.86044 -312.86044 -154.24196 155.20226 72.942506 -690.87064 -312.86044 0 276600 -312.8638 -312.8638 3.9117604 -23.333352 74.284798 -39.216164 -312.8638 0 276700 -312.86422 -312.86422 9.5386683 7.6565824 20.549596 0.40982684 -312.86422 0 276800 -312.86426 -312.86426 -0.18003617 5.3088571 -3.7385081 -2.1104575 -312.86426 0 276900 -312.86427 -312.86427 1.3777725 0.48768647 5.4445605 -1.7989295 -312.86427 0 277000 -312.86427 -312.86427 -0.1541484 -1.2154122 2.5349362 -1.7819692 -312.86427 0 277100 -312.86427 -312.86427 0.07510659 -0.047505526 -0.40205524 0.67488053 -312.86427 0 277200 -312.86427 -312.86427 -0.016699538 -0.0088222493 0.0013916746 -0.042668039 -312.86427 0 277220 -312.86427 -312.86427 -0.0011426509 -0.0073737076 -0.012610708 0.016556463 -312.86427 0 Loop time of 11.3733 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 = -312.860443998 -312.864270374 -312.864270374 Force two-norm initial, final = 0.896487 3.91884e-05 Force max component initial, final = 0.838952 2.01092e-05 Final line search alpha, max atom move = 1 2.01092e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8902 | 9.8902 | 9.8902 | 0.0 | 86.96 Neigh | 0.61597 | 0.61597 | 0.61597 | 0.0 | 5.42 Comm | 0.17666 | 0.17666 | 0.17666 | 0.0 | 1.55 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.01 Other | | 0.6888 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277220 -312.95365 -312.95365 -164.17038 51.682635 90.240083 -634.43385 -312.95365 0 277300 -312.95657 -312.95657 -9.1901284 -41.409855 -7.2926073 21.132077 -312.95657 0 277400 -312.95668 -312.95668 1.568683 2.6042246 2.0460484 0.055775919 -312.95668 0 277500 -312.95668 -312.95668 -1.0305496 -0.9462563 -0.46603347 -1.6793591 -312.95668 0 277600 -312.95668 -312.95668 0.37116544 0.49719846 0.23580268 0.38049518 -312.95668 0 277700 -312.95668 -312.95668 -0.017644609 -0.015459948 -0.017113459 -0.020360421 -312.95668 0 277784 -312.95668 -312.95668 0.00066894856 0.0014179455 0.00015354229 0.00043535785 -312.95668 0 Loop time of 9.69977 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.953646849 -312.956684579 -312.956684579 Force two-norm initial, final = 0.807494 2.05269e-06 Force max component initial, final = 0.770207 1.72079e-06 Final line search alpha, max atom move = 1 1.72079e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4255 | 8.4255 | 8.4255 | 0.0 | 86.86 Neigh | 0.35674 | 0.35674 | 0.35674 | 0.0 | 3.68 Comm | 0.25153 | 0.25153 | 0.25153 | 0.0 | 2.59 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.01 Other | | 0.6647 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 277784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277784 -313.02617 -313.02617 -139.26538 -18.79319 138.84556 -537.84851 -313.02617 0 277800 -313.0276 -313.0276 -31.305128 -52.53485 -2.4691872 -38.911348 -313.0276 0 277900 -313.02813 -313.02813 -1.3390461 -9.8273805 -14.193102 20.003344 -313.02813 0 278000 -313.02818 -313.02818 0.31725399 0.69487516 -0.37885559 0.6357424 -313.02818 0 278100 -313.02819 -313.02819 0.45281945 -1.0917093 -0.54928375 2.9994514 -313.02819 0 278200 -313.02819 -313.02819 -0.034830037 0.11432918 -0.090908142 -0.12791115 -313.02819 0 278300 -313.02819 -313.02819 -0.00098602673 -0.0010740728 -0.0010581679 -0.0008258395 -313.02819 0 278400 -313.02819 -313.02819 -0.00045071624 -0.00081274869 -0.00025070499 -0.00028869503 -313.02819 0 278500 -313.02819 -313.02819 -2.0834231e-06 -2.5799092e-06 -1.570059e-06 -2.100301e-06 -313.02819 0 278583 -313.02819 -313.02819 2.2200495e-08 7.2600294e-08 6.4352682e-09 -1.2434076e-08 -313.02819 0 Loop time of 13.739 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.026173276 -313.028186402 -313.028186402 Force two-norm initial, final = 0.694049 1.07527e-10 Force max component initial, final = 0.652795 8.80954e-11 Final line search alpha, max atom move = 1 8.80954e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.106 | 12.106 | 12.106 | 0.0 | 88.11 Neigh | 0.45654 | 0.45654 | 0.45654 | 0.0 | 3.32 Comm | 0.24074 | 0.24074 | 0.24074 | 0.0 | 1.75 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.042559 | 0.042559 | 0.042559 | 0.0 | 0.31 Other | | 0.8932 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278583 -313.07214 -313.07214 -53.098948 -68.520659 182.1485 -272.92469 -313.07214 0 278600 -313.07268 -313.07268 25.126695 -4.7011558 10.859953 69.221287 -313.07268 0 278700 -313.07292 -313.07292 -0.57846672 -0.52142161 -1.3146921 0.10071356 -313.07292 0 278800 -313.07292 -313.07292 0.48093983 0.36813079 -0.29145424 1.3661429 -313.07292 0 278900 -313.07292 -313.07292 0.14540543 0.39065305 0.2724141 -0.22685086 -313.07292 0 279000 -313.07292 -313.07292 0.062309252 0.13768507 -0.039077204 0.088319887 -313.07292 0 279100 -313.07292 -313.07292 -0.010140153 -0.045793806 -0.096751154 0.1121245 -313.07292 0 279200 -313.07292 -313.07292 -0.0014223659 -0.0010255815 -0.0019244075 -0.0013171087 -313.07292 0 279300 -313.07292 -313.07292 -5.033051e-05 -6.5210612e-05 -3.9705727e-05 -4.6075192e-05 -313.07292 0 279400 -313.07292 -313.07292 1.4198537e-09 -1.6719958e-08 2.2888034e-08 -1.9085154e-09 -313.07292 0 279500 -313.07292 -313.07292 2.2197266e-09 4.4613224e-09 -1.4059357e-09 3.6037932e-09 -313.07292 0 279516 -313.07292 -313.07292 3.2093554e-09 8.1898041e-09 2.9008525e-10 1.1481768e-09 -313.07292 0 Loop time of 15.8438 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.072136916 -313.072924985 -313.072924985 Force two-norm initial, final = 0.419222 1.08527e-11 Force max component initial, final = 0.331187 9.93733e-12 Final line search alpha, max atom move = 1 9.93733e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.364 | 14.364 | 14.364 | 0.0 | 90.66 Neigh | 0.37954 | 0.37954 | 0.37954 | 0.0 | 2.40 Comm | 0.38793 | 0.38793 | 0.38793 | 0.0 | 2.45 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 0.01 Other | | 0.7101 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 279516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279516 -313.08922 -313.08922 -18.803145 -148.17191 232.35456 -140.59208 -313.08922 0 279600 -313.0894 -313.0894 -4.9642102 -5.9979381 -2.3729895 -6.5217031 -313.0894 0 279700 -313.0894 -313.0894 -0.73372101 -0.40941049 -0.72365545 -1.0680971 -313.0894 0 279800 -313.08941 -313.08941 -0.065036045 0.054118661 0.089791392 -0.33901819 -313.08941 0 279900 -313.08941 -313.08941 0.40828434 0.72307029 0.58258012 -0.080797401 -313.08941 0 279961 -313.08941 -313.08941 -0.0050278098 -0.0045854174 -0.002826237 -0.007671775 -313.08941 0 Loop time of 7.79361 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.089217167 -313.089405231 -313.089405231 Force two-norm initial, final = 0.377892 2.27589e-05 Force max component initial, final = 0.281919 9.30896e-06 Final line search alpha, max atom move = 1 9.30896e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7593 | 6.7593 | 6.7593 | 0.0 | 86.73 Neigh | 0.48818 | 0.48818 | 0.48818 | 0.0 | 6.26 Comm | 0.18792 | 0.18792 | 0.18792 | 0.0 | 2.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.01 Other | | 0.3572 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 279961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279961 -313.07891 -313.07891 0.77855014 -244.25879 257.49007 -10.895632 -313.07891 0 280000 -313.07903 -313.07903 -4.8508023 -5.4001622 -9.7212655 0.56902068 -313.07903 0 280100 -313.07904 -313.07904 -2.7071588 -0.11607578 -5.8821214 -2.1232792 -313.07904 0 280200 -313.07904 -313.07904 0.26993672 -2.7747611 2.5902293 0.99434195 -313.07904 0 280300 -313.07904 -313.07904 0.65672668 0.82178767 1.0396393 0.10875306 -313.07904 0 280400 -313.07904 -313.07904 -0.36304903 -0.52456659 -0.52083906 -0.043741453 -313.07904 0 280500 -313.07904 -313.07904 -0.45931078 -0.72083179 -0.74144443 0.084343865 -313.07904 0 280600 -313.07904 -313.07904 -0.27578631 -0.4726293 -0.48643282 0.13170318 -313.07904 0 280700 -313.07904 -313.07904 0.2008649 0.047867003 0.037427998 0.5172997 -313.07904 0 280800 -313.07904 -313.07904 0.19009244 0.030874681 0.02229525 0.51710738 -313.07904 0 280900 -313.07904 -313.07904 0.16770059 0.066552263 0.060565707 0.3759838 -313.07904 0 281000 -313.07904 -313.07904 0.099056594 0.036270406 0.032568758 0.22833062 -313.07904 0 281100 -313.07904 -313.07904 0.035166826 0.040565648 0.040867669 0.024067161 -313.07904 0 281200 -313.07904 -313.07904 -2.8580802e-06 6.1354097e-05 4.1908065e-05 -0.0001118364 -313.07904 0 281260 -313.07904 -313.07904 -5.2657777e-07 1.8726733e-07 -1.1914586e-06 -5.7554203e-07 -313.07904 0 Loop time of 21.6581 on 1 procs for 1299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.078909557 -313.079044265 -313.079044265 Force two-norm initial, final = 0.431586 1.68018e-09 Force max component initial, final = 0.312403 1.44518e-09 Final line search alpha, max atom move = 1 1.44518e-09 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.699 | 19.699 | 19.699 | 0.0 | 90.96 Neigh | 0.21279 | 0.21279 | 0.21279 | 0.0 | 0.98 Comm | 0.33975 | 0.33975 | 0.33975 | 0.0 | 1.57 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.0026138 | 0.0026138 | 0.0026138 | 0.0 | 0.01 Other | | 1.403 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 281260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281260 -313.04575 -313.04575 42.404835 -275.11182 234.25949 168.06684 -313.04575 0 281300 -313.04628 -313.04628 -2.1582814 2.3887203 -4.3493167 -4.5142476 -313.04628 0 281400 -313.04633 -313.04633 5.8970691 6.4128862 8.3181002 2.960221 -313.04633 0 281500 -313.04633 -313.04633 0.63435473 1.8234675 2.2505525 -2.1709558 -313.04633 0 281600 -313.04633 -313.04633 -0.8194851 -0.45416432 -0.3663775 -1.6379135 -313.04633 0 281700 -313.04633 -313.04633 0.4892625 0.84251247 0.078926279 0.54634874 -313.04633 0 281772 -313.04633 -313.04633 -0.045251308 -0.033634605 -0.037428884 -0.064690433 -313.04633 0 Loop time of 8.6551 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.045753026 -313.046334823 -313.046334823 Force two-norm initial, final = 0.488617 0.000114769 Force max component initial, final = 0.333783 7.84818e-05 Final line search alpha, max atom move = 1 7.84818e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8759 | 7.8759 | 7.8759 | 0.0 | 91.00 Neigh | 0.21354 | 0.21354 | 0.21354 | 0.0 | 2.47 Comm | 0.13958 | 0.13958 | 0.13958 | 0.0 | 1.61 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.4248 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 281772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281772 -313.0013 -313.0013 54.470714 -8.5041544 -108.48031 280.39661 -313.0013 0 281800 -313.00188 -313.00188 -23.73976 -18.78106 -24.743736 -27.694483 -313.00188 0 281900 -313.00196 -313.00196 0.12550204 0.056348085 0.7028602 -0.38270216 -313.00196 0 282000 -313.00196 -313.00196 0.64417428 0.90473803 0.53369559 0.49408922 -313.00196 0 282100 -313.00196 -313.00196 -0.23922933 -0.15867041 -0.2775101 -0.28150748 -313.00196 0 282200 -313.00196 -313.00196 0.00045420708 -0.00070629628 0.0066959436 -0.0046270261 -313.00196 0 282300 -313.00196 -313.00196 0.00016838983 0.00027754812 0.00025335753 -2.5736153e-05 -313.00196 0 282400 -313.00196 -313.00196 8.3518772e-08 -3.1160195e-07 -5.5311825e-07 1.1152765e-06 -313.00196 0 282409 -313.00196 -313.00196 -9.0489086e-07 1.0971665e-06 -1.580064e-07 -3.6538327e-06 -313.00196 0 Loop time of 10.74 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.001300001 -313.001960344 -313.001960344 Force two-norm initial, final = 0.378979 4.75009e-09 Force max component initial, final = 0.340239 4.43317e-09 Final line search alpha, max atom move = 1 4.43317e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7184 | 9.7184 | 9.7184 | 0.0 | 90.49 Neigh | 0.23631 | 0.23631 | 0.23631 | 0.0 | 2.20 Comm | 0.26484 | 0.26484 | 0.26484 | 0.0 | 2.47 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.01 Other | | 0.5188 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 52 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 : 282409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282409 -312.94554 -312.94554 137.03414 -271.99548 204.63116 478.46675 -312.94554 0 282500 -312.94696 -312.94696 -0.96927533 4.5733349 -24.197582 16.716421 -312.94696 0 282600 -312.94698 -312.94698 -0.8906922 1.1397824 -1.3619062 -2.4499528 -312.94698 0 282700 -312.94698 -312.94698 -1.3703473 -0.020460533 -1.4383512 -2.6522303 -312.94698 0 282800 -312.94698 -312.94698 0.28195322 0.49487886 -0.11260573 0.46358652 -312.94698 0 282900 -312.94698 -312.94698 -0.00072410486 -0.0030624563 0.017457264 -0.016567122 -312.94698 0 282974 -312.94698 -312.94698 -0.00016815016 -0.0039970466 -0.0032987229 0.0067913191 -312.94698 0 Loop time of 9.63902 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.94554087 -312.946982851 -312.946982851 Force two-norm initial, final = 0.724782 1.21509e-05 Force max component initial, final = 0.580626 8.24048e-06 Final line search alpha, max atom move = 1 8.24048e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6262 | 8.6262 | 8.6262 | 0.0 | 89.49 Neigh | 0.36882 | 0.36882 | 0.36882 | 0.0 | 3.83 Comm | 0.16861 | 0.16861 | 0.16861 | 0.0 | 1.75 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.01743 | 0.01743 | 0.01743 | 0.0 | 0.18 Other | | 0.4578 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282974 -312.88395 -312.88395 104.41206 -331.24419 152.87744 491.60293 -312.88395 0 283000 -312.88536 -312.88536 69.93336 5.4720444 40.928687 163.39935 -312.88536 0 283100 -312.88555 -312.88555 0.18252742 0.32965398 1.1860218 -0.96809348 -312.88555 0 283200 -312.88556 -312.88556 -0.4037138 1.8289056 -1.0617385 -1.9783085 -312.88556 0 283300 -312.88556 -312.88556 -0.73279203 -2.0461853 -1.1489357 0.99674489 -312.88556 0 283400 -312.88556 -312.88556 0.074501473 0.078752829 0.036956082 0.10779551 -312.88556 0 283485 -312.88556 -312.88556 -0.00031308518 -0.00036432053 -0.00026477234 -0.00031016267 -312.88556 0 Loop time of 8.78822 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.883946063 -312.885556044 -312.885556044 Force two-norm initial, final = 0.757031 2.92016e-06 Force max component initial, final = 0.59668 5.79579e-07 Final line search alpha, max atom move = 1 5.79579e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8284 | 7.8284 | 7.8284 | 0.0 | 89.08 Neigh | 0.31947 | 0.31947 | 0.31947 | 0.0 | 3.64 Comm | 0.18609 | 0.18609 | 0.18609 | 0.0 | 2.12 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.01 Other | | 0.4531 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283485 -312.82246 -312.82246 77.275497 -304.66395 136.74763 399.74282 -312.82246 0 283500 -312.82357 -312.82357 -4.754047 -1.8136617 -12.034433 -0.41404643 -312.82357 0 283600 -312.82378 -312.82378 -0.25447831 -2.2264033 1.34021 0.12275843 -312.82378 0 283700 -312.82378 -312.82378 -1.3598307 -0.73888333 -2.1849148 -1.155694 -312.82378 0 283800 -312.82378 -312.82378 -0.3914244 -0.30372007 -0.40656716 -0.46398597 -312.82378 0 283900 -312.82378 -312.82378 -0.47298243 -0.28064704 -0.60225897 -0.53604126 -312.82378 0 284000 -312.82378 -312.82378 -0.26392645 -0.020044864 -0.13776233 -0.63397215 -312.82378 0 284100 -312.82378 -312.82378 -0.069881291 -0.27052799 -0.0045109956 0.065395112 -312.82378 0 284200 -312.82378 -312.82378 -0.0071179945 0.017681724 0.0067316009 -0.045767309 -312.82378 0 284300 -312.82378 -312.82378 -0.03334721 -0.056486241 -0.037456408 -0.0060989814 -312.82378 0 284400 -312.82378 -312.82378 -0.0032486776 -0.00059534231 -0.0053634012 -0.0037872892 -312.82378 0 284500 -312.82378 -312.82378 -0.0044641552 -0.0026347316 -0.0042797357 -0.0064779983 -312.82378 0 284600 -312.82378 -312.82378 0.00010766576 -0.00014004222 0.00014651487 0.00031652463 -312.82378 0 284609 -312.82378 -312.82378 5.0265283e-08 -6.8346561e-07 1.0838761e-06 -2.4961467e-07 -312.82378 0 Loop time of 18.7322 on 1 procs for 1124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -312.822455275 -312.823781645 -312.823781645 Force two-norm initial, final = 0.648463 1.65559e-08 Force max component initial, final = 0.485257 2.65196e-09 Final line search alpha, max atom move = 0.5 1.32598e-09 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 92.44 Neigh | 0.21046 | 0.21046 | 0.21046 | 0.0 | 1.12 Comm | 0.28538 | 0.28538 | 0.28538 | 0.0 | 1.52 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0022824 | 0.0022824 | 0.0022824 | 0.0 | 0.01 Other | | 0.9185 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 284609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284609 -312.76588 -312.76588 164.78204 -168.44129 151.18737 511.60004 -312.76588 0 284700 -312.76738 -312.76738 -3.205978 -0.0064169181 -5.8757012 -3.7358159 -312.76738 0 284800 -312.7674 -312.7674 -1.1435466 -1.7947608 -1.4899876 -0.14589125 -312.7674 0 284900 -312.7674 -312.7674 -0.09916679 -1.6017443 1.8545806 -0.55033672 -312.7674 0 285000 -312.7674 -312.7674 0.044294662 0.033181941 0.0029207236 0.096781322 -312.7674 0 285089 -312.7674 -312.7674 -0.00049751734 -0.00077369216 -0.0005513397 -0.00016752017 -312.7674 0 Loop time of 8.30106 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.765883442 -312.767402767 -312.767402767 Force two-norm initial, final = 0.694151 2.86377e-06 Force max component initial, final = 0.621114 9.39681e-07 Final line search alpha, max atom move = 1 9.39681e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3749 | 7.3749 | 7.3749 | 0.0 | 88.84 Neigh | 0.32783 | 0.32783 | 0.32783 | 0.0 | 3.95 Comm | 0.22114 | 0.22114 | 0.22114 | 0.0 | 2.66 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.01 Other | | 0.3761 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 285089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285089 -312.71965 -312.71965 30.691775 -299.57714 111.03511 280.61736 -312.71965 0 285100 -312.72025 -312.72025 12.77061 15.08863 12.140985 11.082216 -312.72025 0 285200 -312.72043 -312.72043 1.2014942 3.6477979 -10.794518 10.751202 -312.72043 0 285300 -312.72045 -312.72045 -0.48911075 -1.0800831 1.5519792 -1.9392283 -312.72045 0 285400 -312.72045 -312.72045 0.60826584 1.8299894 -0.71056299 0.7053711 -312.72045 0 285500 -312.72045 -312.72045 -0.20515929 0.36128568 -0.89335984 -0.083403708 -312.72045 0 285600 -312.72045 -312.72045 -0.0066316296 0.014317071 -0.011004798 -0.023207161 -312.72045 0 285700 -312.72045 -312.72045 0.0046394233 0.007111619 0.0070389955 -0.00023234464 -312.72045 0 285800 -312.72045 -312.72045 0.00097855423 0.0009860191 0.00091967269 0.0010299709 -312.72045 0 285809 -312.72045 -312.72045 -0.001030955 -0.0012463391 -0.0012086591 -0.00063786689 -312.72045 0 Loop time of 12.3616 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.71965485 -312.720446585 -312.720446585 Force two-norm initial, final = 0.528011 2.25117e-06 Force max component initial, final = 0.36379 1.51396e-06 Final line search alpha, max atom move = 1 1.51396e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 88.07 Neigh | 0.49329 | 0.49329 | 0.49329 | 0.0 | 3.99 Comm | 0.19912 | 0.19912 | 0.19912 | 0.0 | 1.61 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.18 Other | | 0.7605 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 93 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 : 285809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285809 -312.68526 -312.68526 41.783825 -223.85202 81.70695 267.49654 -312.68526 0 285900 -312.68574 -312.68574 -1.5463963 3.5734707 0.68365712 -8.8963168 -312.68574 0 286000 -312.68575 -312.68575 -1.1956915 -0.95118835 -3.8559632 1.2200771 -312.68575 0 286100 -312.68575 -312.68575 -0.27918974 -0.94071976 -0.9202532 1.0234037 -312.68575 0 286200 -312.68575 -312.68575 0.10126749 0.030420938 -0.040223556 0.3136051 -312.68575 0 286300 -312.68575 -312.68575 0.0017785694 0.0015797037 0.00091440841 0.0028415959 -312.68575 0 286400 -312.68575 -312.68575 1.6971617e-05 6.9975966e-06 3.8155465e-05 5.7617908e-06 -312.68575 0 286500 -312.68575 -312.68575 9.9876782e-07 1.1593412e-06 8.2989756e-07 1.0070647e-06 -312.68575 0 286575 -312.68575 -312.68575 -2.0428695e-07 -2.0764869e-07 -2.2782094e-07 -1.7739123e-07 -312.68575 0 Loop time of 12.9298 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.68525695 -312.685752236 -312.685752236 Force two-norm initial, final = 0.443665 4.35234e-10 Force max component initial, final = 0.324857 2.76668e-10 Final line search alpha, max atom move = 1 2.76668e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.772 | 11.772 | 11.772 | 0.0 | 91.04 Neigh | 0.2813 | 0.2813 | 0.2813 | 0.0 | 2.18 Comm | 0.29321 | 0.29321 | 0.29321 | 0.0 | 2.27 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.01 Other | | 0.5818 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286575 -312.66418 -312.66418 25.554603 -111.91969 48.507516 140.07598 -312.66418 0 286600 -312.66434 -312.66434 2.984079 -10.707318 9.744186 9.9153686 -312.66434 0 286700 -312.66435 -312.66435 -0.37796544 -1.2865914 -0.16846385 0.32115889 -312.66435 0 286800 -312.66435 -312.66435 -0.11372013 0.28594819 -0.27755307 -0.34955551 -312.66435 0 286900 -312.66435 -312.66435 0.017293417 0.0084725619 0.023518454 0.019889235 -312.66435 0 287000 -312.66435 -312.66435 2.5243745e-06 9.1443265e-05 2.7068121e-06 -8.6576954e-05 -312.66435 0 287081 -312.66435 -312.66435 1.2621969e-06 1.5139482e-06 9.6147625e-07 1.3111664e-06 -312.66435 0 Loop time of 8.46242 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.664179439 -312.664352294 -312.664352294 Force two-norm initial, final = 0.231779 2.73974e-09 Force max component initial, final = 0.170124 1.83895e-09 Final line search alpha, max atom move = 1 1.83895e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6884 | 7.6884 | 7.6884 | 0.0 | 90.85 Neigh | 0.16127 | 0.16127 | 0.16127 | 0.0 | 1.91 Comm | 0.16656 | 0.16656 | 0.16656 | 0.0 | 1.97 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.01 Other | | 0.4449 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287081 -312.65793 -312.65793 33.749207 34.972349 15.813795 50.461477 -312.65793 0 287100 -312.65795 -312.65795 9.3796835 7.6246051 14.032009 6.4824359 -312.65795 0 287200 -312.65795 -312.65795 1.7234016 2.5842022 1.2180102 1.3679925 -312.65795 0 287300 -312.65795 -312.65795 0.47231168 0.036878993 0.42473099 0.95532507 -312.65795 0 287400 -312.65795 -312.65795 0.11357715 0.22879805 0.13822143 -0.026288034 -312.65795 0 287500 -312.65796 -312.65796 0.0038265774 0.022887235 -0.019923719 0.0085162169 -312.65796 0 287600 -312.65796 -312.65796 0.00061917754 0.001820299 -0.003007505 0.0030447386 -312.65796 0 287700 -312.65796 -312.65796 9.5665445e-05 0.00068980698 -0.00047366157 7.0850924e-05 -312.65796 0 287800 -312.65796 -312.65796 0.00012012718 0.00019459733 6.5353805e-05 0.00010043041 -312.65796 0 287900 -312.65796 -312.65796 -7.8900118e-10 -1.3854095e-08 6.1003915e-09 5.3867e-09 -312.65796 0 287911 -312.65796 -312.65796 2.058626e-08 2.9835649e-08 2.2294878e-08 9.6282548e-09 -312.65796 0 Loop time of 13.6248 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.657925559 -312.657955021 -312.657955021 Force two-norm initial, final = 0.0801946 4.86016e-11 Force max component initial, final = 0.0612887 3.6238e-11 Final line search alpha, max atom move = 1 3.6238e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.449 | 12.449 | 12.449 | 0.0 | 91.37 Neigh | 0.070963 | 0.070963 | 0.070963 | 0.0 | 0.52 Comm | 0.23963 | 0.23963 | 0.23963 | 0.0 | 1.76 Output | 0.020734 | 0.020734 | 0.020734 | 0.0 | 0.15 Modify | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.16 Other | | 0.8223 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 287911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287911 -312.66696 -312.66696 -39.202178 -34.286506 -17.770097 -65.54993 -312.66696 0 288000 -312.667 -312.667 1.8160375 1.3156649 -0.25135151 4.3837992 -312.667 0 288100 -312.667 -312.667 0.3781697 0.82986294 -0.13070492 0.43535109 -312.667 0 288200 -312.667 -312.667 0.16472557 0.081440442 0.30973388 0.1030024 -312.667 0 288300 -312.667 -312.667 -0.021068952 0.011982084 0.013306726 -0.088495668 -312.667 0 288400 -312.667 -312.667 -0.081122217 -0.088828601 -0.073778723 -0.080759326 -312.667 0 288500 -312.667 -312.667 -1.8179418e-05 8.3797473e-05 5.5399531e-05 -0.00019373526 -312.667 0 288600 -312.667 -312.667 -4.2901122e-07 -4.0887956e-07 -4.2750994e-07 -4.5064416e-07 -312.667 0 288625 -312.667 -312.667 4.6256718e-07 6.8320673e-07 4.9280545e-07 2.1168936e-07 -312.667 0 Loop time of 11.8447 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.666961648 -312.666997137 -312.666997137 Force two-norm initial, final = 0.0953137 1.06975e-09 Force max component initial, final = 0.0796183 8.29814e-10 Final line search alpha, max atom move = 1 8.29814e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 92.21 Neigh | 0.053158 | 0.053158 | 0.053158 | 0.0 | 0.45 Comm | 0.20992 | 0.20992 | 0.20992 | 0.0 | 1.77 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.01 Other | | 0.6582 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288625 -312.69179 -312.69179 -59.655724 66.753025 -58.257372 -187.46282 -312.69179 0 288700 -312.69202 -312.69202 9.5297553 0.20295058 22.518312 5.868003 -312.69202 0 288800 -312.69203 -312.69203 0.80030457 2.3837868 2.8336146 -2.8164877 -312.69203 0 288900 -312.69203 -312.69203 -0.21004189 -0.13427306 -0.19281499 -0.30303761 -312.69203 0 289000 -312.69203 -312.69203 0.0056097226 0.00080051469 -0.0010875631 0.017116216 -312.69203 0 289100 -312.69203 -312.69203 1.9686632e-05 -0.0002913837 -0.00033248 0.00068292359 -312.69203 0 289129 -312.69203 -312.69203 2.2795063e-05 3.0525794e-05 3.3054001e-05 4.8053935e-06 -312.69203 0 Loop time of 8.75949 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.691792909 -312.692034578 -312.692034578 Force two-norm initial, final = 0.258265 7.9663e-08 Force max component initial, final = 0.227684 4.01439e-08 Final line search alpha, max atom move = 1 4.01439e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7452 | 7.7452 | 7.7452 | 0.0 | 88.42 Neigh | 0.40988 | 0.40988 | 0.40988 | 0.0 | 4.68 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 1.76 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.01 Other | | 0.4492 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 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 : 289129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289129 -312.73052 -312.73052 -76.609412 136.88176 -90.173872 -276.53612 -312.73052 0 289200 -312.73103 -312.73103 -13.206392 -11.051025 -14.470761 -14.097389 -312.73103 0 289300 -312.73105 -312.73105 0.71621195 2.3106124 -0.040516244 -0.12146032 -312.73105 0 289400 -312.73105 -312.73105 2.4343958 2.5815714 1.0068797 3.7147362 -312.73105 0 289500 -312.73105 -312.73105 0.021997828 0.10274832 0.013767204 -0.05052204 -312.73105 0 289600 -312.73105 -312.73105 -0.1075886 -0.20057534 -0.022944365 -0.099246106 -312.73105 0 289700 -312.73105 -312.73105 -0.016436122 -0.032154381 0.065287094 -0.08244108 -312.73105 0 289800 -312.73105 -312.73105 -0.00024663275 0.0050055864 0.0012721212 -0.0070176059 -312.73105 0 289900 -312.73105 -312.73105 -0.0031074246 -0.0051418426 -0.00058236818 -0.0035980632 -312.73105 0 290000 -312.73105 -312.73105 5.3661648e-09 7.2794246e-08 -1.6221393e-08 -4.0474359e-08 -312.73105 0 290100 -312.73105 -312.73105 1.122607e-08 1.3745968e-08 1.350947e-08 6.422772e-09 -312.73105 0 290152 -312.73105 -312.73105 3.1343933e-09 4.1616271e-09 3.8193244e-09 1.4222284e-09 -312.73105 0 Loop time of 17.271 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.730515246 -312.731049445 -312.731049445 Force two-norm initial, final = 0.400085 7.16571e-12 Force max component initial, final = 0.335838 5.0529e-12 Final line search alpha, max atom move = 1 5.0529e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.524 | 15.524 | 15.524 | 0.0 | 89.89 Neigh | 0.4136 | 0.4136 | 0.4136 | 0.0 | 2.39 Comm | 0.25442 | 0.25442 | 0.25442 | 0.0 | 1.47 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0021057 | 0.0021057 | 0.0021057 | 0.0 | 0.01 Other | | 1.076 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 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 : 290152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290152 -312.78022 -312.78022 -62.045311 242.71214 -111.8852 -316.96286 -312.78022 0 290200 -312.78098 -312.78098 20.836535 -1.3506418 31.336243 32.524006 -312.78098 0 290300 -312.78103 -312.78103 1.6569757 2.7745132 2.2252439 -0.02883007 -312.78103 0 290400 -312.78104 -312.78104 0.39275988 0.56876823 0.92247491 -0.31296351 -312.78104 0 290500 -312.78104 -312.78104 0.18513045 0.53816593 -0.1570966 0.17432203 -312.78104 0 290600 -312.78104 -312.78104 -0.00076342121 -0.0041997491 -0.0023119923 0.0042214777 -312.78104 0 290700 -312.78104 -312.78104 -4.4462788e-05 1.390336e-05 -4.3969347e-05 -0.00010332238 -312.78104 0 290724 -312.78104 -312.78104 -1.466183e-05 -8.9975049e-05 9.3195864e-05 -4.7206307e-05 -312.78104 0 Loop time of 9.92581 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.780222111 -312.781035873 -312.781035873 Force two-norm initial, final = 0.515465 1.70583e-07 Force max component initial, final = 0.38489 1.1317e-07 Final line search alpha, max atom move = 1 1.1317e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.729 | 8.729 | 8.729 | 0.0 | 87.94 Neigh | 0.34507 | 0.34507 | 0.34507 | 0.0 | 3.48 Comm | 0.244 | 0.244 | 0.244 | 0.0 | 2.46 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.021563 | 0.021563 | 0.021563 | 0.0 | 0.22 Other | | 0.586 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 Neighbor list builds = 86 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 : 290724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290724 -312.83821 -312.83821 -98.314719 225.66334 -146.31264 -374.29486 -312.83821 0 290800 -312.83934 -312.83934 -8.9647341 -2.5952528 -13.537528 -10.761422 -312.83934 0 290900 -312.83936 -312.83936 0.051046163 -0.24011161 -0.11744197 0.51069207 -312.83936 0 291000 -312.83936 -312.83936 0.045007387 0.081411633 0.59056619 -0.53695566 -312.83936 0 291100 -312.83936 -312.83936 0.030039842 0.12240035 0.099007742 -0.13128857 -312.83936 0 291200 -312.83936 -312.83936 0.0040741776 0.0024412043 0.0062786634 0.0035026652 -312.83936 0 291300 -312.83936 -312.83936 -7.2017672e-05 0.00012805207 -0.00062336676 0.00027926167 -312.83936 0 291400 -312.83936 -312.83936 3.5013869e-06 -2.3687751e-05 4.4866964e-05 -1.0675051e-05 -312.83936 0 291500 -312.83936 -312.83936 6.3105299e-10 -1.3414235e-09 -6.6740944e-09 9.9086769e-09 -312.83936 0 291600 -312.83936 -312.83936 4.1173963e-09 1.1330287e-08 -1.3133659e-08 1.4155561e-08 -312.83936 0 291601 -312.83936 -312.83936 2.4200756e-09 1.397773e-09 5.0337756e-09 8.286783e-10 -312.83936 0 Loop time of 14.5648 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.838207137 -312.839355998 -312.839355998 Force two-norm initial, final = 0.574963 1.02067e-11 Force max component initial, final = 0.454464 6.11185e-12 Final line search alpha, max atom move = 1 6.11185e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 91.61 Neigh | 0.23616 | 0.23616 | 0.23616 | 0.0 | 1.62 Comm | 0.20302 | 0.20302 | 0.20302 | 0.0 | 1.39 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.01 Other | | 0.7804 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 41 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 : 291601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291601 -312.90038 -312.90038 -102.44922 288.35094 -176.63708 -419.06153 -312.90038 0 291700 -312.90176 -312.90176 -8.3036532 -5.936303 -26.037352 7.0626954 -312.90176 0 291800 -312.90178 -312.90178 -0.62894378 -2.0327663 3.0536021 -2.9076671 -312.90178 0 291900 -312.90179 -312.90179 -0.67543009 -0.24856427 -0.74204379 -1.0356822 -312.90179 0 292000 -312.90179 -312.90179 -0.0061346639 0.0016773842 -0.012773137 -0.0073082387 -312.90179 0 292094 -312.90179 -312.90179 9.5884153e-05 0.0014709542 -0.00026212152 -0.00092118019 -312.90179 0 Loop time of 8.511 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.900383006 -312.901785237 -312.901785237 Force two-norm initial, final = 0.668744 2.14212e-06 Force max component initial, final = 0.508744 1.78499e-06 Final line search alpha, max atom move = 1 1.78499e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4088 | 7.4088 | 7.4088 | 0.0 | 87.05 Neigh | 0.50145 | 0.50145 | 0.50145 | 0.0 | 5.89 Comm | 0.22642 | 0.22642 | 0.22642 | 0.0 | 2.66 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.01 Other | | 0.3731 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292094 -312.9616 -312.9616 -86.92298 324.58083 -180.4226 -404.92717 -312.9616 0 292100 -312.96248 -312.96248 -65.02614 -58.662579 -14.988303 -121.42754 -312.96248 0 292200 -312.96295 -312.96295 1.2847617 1.5874146 1.1813742 1.0854963 -312.96295 0 292300 -312.96296 -312.96296 0.72352043 0.2612136 -0.043868658 1.9532163 -312.96296 0 292400 -312.96296 -312.96296 0.101211 0.14348834 0.094607322 0.065537335 -312.96296 0 292500 -312.96296 -312.96296 -0.012256532 -0.024792265 -0.002131893 -0.0098454375 -312.96296 0 292600 -312.96296 -312.96296 -5.3623837e-07 -2.4336168e-05 4.9619607e-06 1.7765492e-05 -312.96296 0 292700 -312.96296 -312.96296 3.0909972e-08 2.9200666e-08 2.6922449e-07 -2.0569524e-07 -312.96296 0 292731 -312.96296 -312.96296 -1.0615012e-07 1.9307151e-07 -1.2842309e-07 -3.8309878e-07 -312.96296 0 Loop time of 10.5681 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.961600965 -312.96295783 -312.96295783 Force two-norm initial, final = 0.68083 5.44992e-10 Force max component initial, final = 0.49151 4.65075e-10 Final line search alpha, max atom move = 1 4.65075e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4622 | 9.4622 | 9.4622 | 0.0 | 89.54 Neigh | 0.25758 | 0.25758 | 0.25758 | 0.0 | 2.44 Comm | 0.22309 | 0.22309 | 0.22309 | 0.0 | 2.11 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.01 Other | | 0.6236 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292731 -313.01561 -313.01561 -64.359385 322.39346 -186.34007 -329.13154 -313.01561 0 292800 -313.01659 -313.01659 9.9485499 17.117285 10.36781 2.3605548 -313.01659 0 292900 -313.01662 -313.01662 0.91245438 0.80017118 0.22637706 1.7108149 -313.01662 0 293000 -313.01662 -313.01662 -1.0703725 -0.91902267 -1.4250051 -0.86708981 -313.01662 0 293100 -313.01662 -313.01662 0.0010051863 -0.013934268 0.0094824247 0.0074674018 -313.01662 0 293200 -313.01662 -313.01662 0.0011972216 0.0017560681 0.00074068559 0.001094911 -313.01662 0 293300 -313.01662 -313.01662 2.3855217e-05 -5.198739e-06 -0.00010103247 0.00017779686 -313.01662 0 293400 -313.01662 -313.01662 8.9219095e-08 3.2875012e-07 4.3971878e-07 -5.0081161e-07 -313.01662 0 293423 -313.01662 -313.01662 -4.4116169e-07 5.0221196e-06 -4.4828058e-06 -1.8627989e-06 -313.01662 0 Loop time of 11.6493 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.015614482 -313.016618711 -313.016618711 Force two-norm initial, final = 0.614783 8.52545e-09 Force max component initial, final = 0.399456 6.09263e-09 Final line search alpha, max atom move = 1 6.09263e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.521 | 10.521 | 10.521 | 0.0 | 90.31 Neigh | 0.30755 | 0.30755 | 0.30755 | 0.0 | 2.64 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.97 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.19 Other | | 0.6854 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293423 -313.05539 -313.05539 -100.99935 246.54781 -205.44563 -344.10022 -313.05539 0 293500 -313.05611 -313.05611 -2.8515304 13.994582 1.279109 -23.828283 -313.05611 0 293600 -313.05616 -313.05616 -1.7897449 3.9939535 -5.4394867 -3.9237016 -313.05616 0 293700 -313.05616 -313.05616 0.20213727 -0.40817013 0.76248109 0.25210085 -313.05616 0 293800 -313.05616 -313.05616 -0.073211447 -0.076079584 0.020749225 -0.16430398 -313.05616 0 293900 -313.05616 -313.05616 0.11943147 0.34187611 0.37581979 -0.3594015 -313.05616 0 294000 -313.05616 -313.05616 0.0033557059 0.012939804 0.0020150296 -0.0048877159 -313.05616 0 294100 -313.05616 -313.05616 0.0078714823 0.012917134 0.0064270666 0.0042702466 -313.05616 0 294200 -313.05616 -313.05616 -8.6743718e-06 -8.4085616e-06 -9.0325674e-06 -8.5819862e-06 -313.05616 0 294300 -313.05616 -313.05616 -1.4764486e-08 -5.2652106e-09 -2.4935826e-08 -1.4092422e-08 -313.05616 0 294353 -313.05616 -313.05616 -9.5796862e-10 -1.5362072e-08 2.5964426e-09 9.8917234e-09 -313.05616 0 Loop time of 15.9784 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.055387786 -313.05615973 -313.05615973 Force two-norm initial, final = 0.578607 2.35692e-11 Force max component initial, final = 0.417584 1.86348e-11 Final line search alpha, max atom move = 1 1.86348e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.989 | 13.989 | 13.989 | 0.0 | 87.55 Neigh | 0.53753 | 0.53753 | 0.53753 | 0.0 | 3.36 Comm | 0.42369 | 0.42369 | 0.42369 | 0.0 | 2.65 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 0.01 Other | | 1.026 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 294353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294353 -313.07408 -313.07408 -47.972703 227.20637 -192.37132 -178.75316 -313.07408 0 294400 -313.07435 -313.07435 3.1096329 3.5508634 4.2469454 1.5310898 -313.07435 0 294500 -313.07438 -313.07438 0.74925674 1.1536236 -2.9897352 4.0838818 -313.07438 0 294600 -313.07438 -313.07438 0.076359666 0.47092083 -0.56109156 0.31924972 -313.07438 0 294700 -313.07438 -313.07438 -0.34213423 -0.56111017 -0.35740652 -0.10788601 -313.07438 0 294800 -313.07438 -313.07438 0.1673214 -0.011547369 0.32804292 0.18546864 -313.07438 0 294891 -313.07438 -313.07438 -0.0012822711 0.00086897532 -0.0032030487 -0.00151274 -313.07438 0 Loop time of 9.21027 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.074083598 -313.074380015 -313.074380015 Force two-norm initial, final = 0.424242 6.51004e-06 Force max component initial, final = 0.275688 3.88695e-06 Final line search alpha, max atom move = 1 3.88695e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2684 | 8.2684 | 8.2684 | 0.0 | 89.77 Neigh | 0.22637 | 0.22637 | 0.22637 | 0.0 | 2.46 Comm | 0.14621 | 0.14621 | 0.14621 | 0.0 | 1.59 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.23 Other | | 0.5477 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 54 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 : 294891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294891 -313.06726 -313.06726 35.865646 199.67116 -163.74386 71.669631 -313.06726 0 294900 -313.06734 -313.06734 -19.467937 15.924748 -35.418195 -38.910363 -313.06734 0 295000 -313.06736 -313.06736 0.64003301 -1.0266201 6.1801104 -3.2333912 -313.06736 0 295100 -313.06736 -313.06736 -0.43750727 -1.6994644 0.2231444 0.16379823 -313.06736 0 295200 -313.06736 -313.06736 -0.38006017 -0.024961482 -0.49217791 -0.62304112 -313.06736 0 295300 -313.06736 -313.06736 -0.055771579 -0.032123824 -0.070097614 -0.0650933 -313.06736 0 295399 -313.06736 -313.06736 -0.0011052399 -0.003138729 0.003992965 -0.0041699556 -313.06736 0 Loop time of 8.65566 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.067262111 -313.067364742 -313.067364742 Force two-norm initial, final = 0.326265 8.07264e-06 Force max component initial, final = 0.242257 5.05937e-06 Final line search alpha, max atom move = 1 5.05937e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.802 | 7.802 | 7.802 | 0.0 | 90.14 Neigh | 0.18131 | 0.18131 | 0.18131 | 0.0 | 2.09 Comm | 0.18824 | 0.18824 | 0.18824 | 0.0 | 2.17 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.021419 | 0.021419 | 0.021419 | 0.0 | 0.25 Other | | 0.4625 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295399 -313.03173 -313.03173 70.852912 106.44841 -141.66979 247.78012 -313.03173 0 295400 -313.03177 -313.03177 -55.475478 -24.716882 -78.76293 -62.946622 -313.03177 0 295500 -313.0322 -313.0322 -0.15453835 0.069811248 -0.14569011 -0.3877362 -313.0322 0 295600 -313.0322 -313.0322 0.22977596 0.11579309 0.13119277 0.44234202 -313.0322 0 295700 -313.0322 -313.0322 -0.0075631783 -0.019866873 -0.0068196267 0.0039969652 -313.0322 0 295800 -313.0322 -313.0322 0.0001524381 1.4095958e-05 0.00045310851 -9.8901607e-06 -313.0322 0 295822 -313.0322 -313.0322 -0.00018245499 6.0480226e-05 4.5549984e-05 -0.00065339519 -313.0322 0 Loop time of 7.27022 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031726181 -313.032202809 -313.032202809 Force two-norm initial, final = 0.378782 1.4036e-06 Force max component initial, final = 0.300641 7.92745e-07 Final line search alpha, max atom move = 1 7.92745e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.453 | 6.453 | 6.453 | 0.0 | 88.76 Neigh | 0.2733 | 0.2733 | 0.2733 | 0.0 | 3.76 Comm | 0.094904 | 0.094904 | 0.094904 | 0.0 | 1.31 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.021259 | 0.021259 | 0.021259 | 0.0 | 0.29 Other | | 0.4276 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 295822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295822 -312.9684 -312.9684 119.31414 -16.863597 -117.29876 492.10479 -312.9684 0 295900 -312.96994 -312.96994 -14.833455 -27.322334 -3.9880531 -13.189978 -312.96994 0 296000 -312.96997 -312.96997 -2.1996764 -2.3730727 -4.5274483 0.30149165 -312.96997 0 296100 -312.96997 -312.96997 0.79622597 1.4954534 0.95798009 -0.064755565 -312.96997 0 296200 -312.96997 -312.96997 0.033943581 0.034252872 0.032709134 0.034868739 -312.96997 0 296300 -312.96997 -312.96997 -2.1636056e-05 -0.00016290985 -7.1163058e-05 0.00016916474 -312.96997 0 296308 -312.96997 -312.96997 -0.0024217345 -0.0025224328 -0.0027713652 -0.0019714055 -312.96997 0 Loop time of 8.42139 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.968395571 -312.969967669 -312.969967669 Force two-norm initial, final = 0.631461 5.15992e-06 Force max component initial, final = 0.597148 3.36377e-06 Final line search alpha, max atom move = 1 3.36377e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4162 | 7.4162 | 7.4162 | 0.0 | 88.06 Neigh | 0.3119 | 0.3119 | 0.3119 | 0.0 | 3.70 Comm | 0.23356 | 0.23356 | 0.23356 | 0.0 | 2.77 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.017286 | 0.017286 | 0.017286 | 0.0 | 0.21 Other | | 0.4423 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 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 : 296308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296308 -312.88241 -312.88241 175.89785 -55.696592 -69.001126 652.39127 -312.88241 0 296400 -312.88514 -312.88514 -5.7522559 -15.155155 -12.302952 10.20134 -312.88514 0 296500 -312.88516 -312.88516 -1.2147552 3.0594013 -1.614805 -5.088862 -312.88516 0 296600 -312.88516 -312.88516 -0.3884604 -0.42795628 -0.31949843 -0.41792649 -312.88516 0 296700 -312.88516 -312.88516 4.7654489e-05 -0.0015625133 0.0051862818 -0.003480805 -312.88516 0 296748 -312.88516 -312.88516 -3.1845618e-06 -1.8494889e-06 -8.3681908e-06 6.6399446e-07 -312.88516 0 Loop time of 7.60164 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.882407507 -312.885164626 -312.885164626 Force two-norm initial, final = 0.82405 6.86817e-08 Force max component initial, final = 0.791779 1.32767e-08 Final line search alpha, max atom move = 1 1.32767e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6753 | 6.6753 | 6.6753 | 0.0 | 87.81 Neigh | 0.29699 | 0.29699 | 0.29699 | 0.0 | 3.91 Comm | 0.16562 | 0.16562 | 0.16562 | 0.0 | 2.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.01 Other | | 0.4627 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 296748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296748 -312.78084 -312.78084 156.43118 -154.3276 -65.264486 688.88564 -312.78084 0 296800 -312.78421 -312.78421 30.806523 34.217738 8.8444708 49.35736 -312.78421 0 296900 -312.78435 -312.78435 -0.5406671 -2.1728183 2.2589742 -1.7081573 -312.78435 0 297000 -312.78435 -312.78435 -0.64797499 -1.316911 -0.2282002 -0.39881376 -312.78435 0 297100 -312.78435 -312.78435 -0.12706616 -0.35417284 0.73120917 -0.7582348 -312.78435 0 297200 -312.78435 -312.78435 -0.37034229 -0.58954909 -0.16331849 -0.35815929 -312.78435 0 297300 -312.78435 -312.78435 0.096791796 0.04743673 0.15393695 0.08900171 -312.78435 0 297400 -312.78435 -312.78435 -0.013759768 -0.0032834705 -0.019875719 -0.018120115 -312.78435 0 297500 -312.78435 -312.78435 6.5949923e-05 1.9361581e-05 0.00010886543 6.9622755e-05 -312.78435 0 297600 -312.78435 -312.78435 9.9667889e-08 1.1527309e-07 2.1429757e-07 -3.0566991e-08 -312.78435 0 297601 -312.78435 -312.78435 -3.0195966e-07 -3.8795135e-07 6.5436215e-08 -5.8336385e-07 -312.78435 0 Loop time of 14.8886 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.78084391 -312.784353184 -312.784353184 Force two-norm initial, final = 0.892659 8.6378e-10 Force max component initial, final = 0.836276 7.08049e-10 Final line search alpha, max atom move = 1 7.08049e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.855 | 12.855 | 12.855 | 0.0 | 86.34 Neigh | 0.76114 | 0.76114 | 0.76114 | 0.0 | 5.11 Comm | 0.30784 | 0.30784 | 0.30784 | 0.0 | 2.07 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.042578 | 0.042578 | 0.042578 | 0.0 | 0.29 Other | | 0.9213 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 297601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297601 -312.6701 -312.6701 196.37613 -190.26731 8.1330929 771.26261 -312.6701 0 297700 -312.67434 -312.67434 -3.1667297 -3.5714224 -1.0305231 -4.8982437 -312.67434 0 297800 -312.67437 -312.67437 1.353591 0.19404752 2.0486196 1.818106 -312.67437 0 297900 -312.67437 -312.67437 0.4963767 1.6123685 0.21119427 -0.3344327 -312.67437 0 298000 -312.67437 -312.67437 0.062267897 0.076742338 0.15290389 -0.042842536 -312.67437 0 298100 -312.67437 -312.67437 0.00018024341 -0.00052623071 0.00046047465 0.00060648627 -312.67437 0 298200 -312.67437 -312.67437 1.919013e-05 2.4580869e-05 7.4281874e-06 2.5561333e-05 -312.67437 0 298300 -312.67437 -312.67437 3.9018519e-07 2.19877e-06 -6.8565282e-07 -3.4256161e-07 -312.67437 0 298377 -312.67437 -312.67437 -1.6595303e-07 3.3346888e-08 1.7881677e-07 -7.1002273e-07 -312.67437 0 Loop time of 13.1678 on 1 procs for 776 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.670098309 -312.674369152 -312.674369152 Force two-norm initial, final = 0.999937 8.92096e-10 Force max component initial, final = 0.936491 8.62003e-10 Final line search alpha, max atom move = 1 8.62003e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.877 | 11.877 | 11.877 | 0.0 | 90.20 Neigh | 0.35572 | 0.35572 | 0.35572 | 0.0 | 2.70 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 1.12 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.01 Other | | 0.7854 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 298377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298377 -312.55683 -312.55683 148.3268 -287.23288 -31.038967 763.25224 -312.55683 0 298400 -312.56061 -312.56061 -95.644379 -59.649402 -132.75906 -94.524678 -312.56061 0 298500 -312.56104 -312.56104 1.1370883 0.86532615 11.767597 -9.2216579 -312.56104 0 298600 -312.56105 -312.56105 1.6108371 -1.4737698 1.3911784 4.9151028 -312.56105 0 298700 -312.56105 -312.56105 0.66758697 0.03089323 0.38962117 1.5822465 -312.56105 0 298800 -312.56105 -312.56105 0.0081828951 0.0092424917 0.013633084 0.0016731099 -312.56105 0 298880 -312.56105 -312.56105 0.011144991 0.001699213 0.0078746279 0.023861131 -312.56105 0 Loop time of 8.72515 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.556829477 -312.561048211 -312.561048211 Force two-norm initial, final = 1.02619 3.0751e-05 Force max component initial, final = 0.927032 2.89755e-05 Final line search alpha, max atom move = 1 2.89755e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7172 | 7.7172 | 7.7172 | 0.0 | 88.45 Neigh | 0.383 | 0.383 | 0.383 | 0.0 | 4.39 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 1.53 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.01 Other | | 0.49 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 298880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298880 -312.44581 -312.44581 147.6965 -296.43012 -14.837775 754.3574 -312.44581 0 298900 -312.44943 -312.44943 -136.8822 -195.23893 -141.30381 -74.103873 -312.44943 0 299000 -312.44981 -312.44981 0.58095566 -4.221582 -1.8197428 7.7841918 -312.44981 0 299100 -312.44981 -312.44981 -0.76244241 -1.7818726 0.56462126 -1.0700759 -312.44981 0 299200 -312.44981 -312.44981 -0.027889849 -0.092322405 -0.05330103 0.06195389 -312.44981 0 299300 -312.44981 -312.44981 -0.0059758546 0.052272855 -0.014663668 -0.05553675 -312.44981 0 299400 -312.44981 -312.44981 -0.0028618031 -0.0038556844 -0.001775273 -0.0029544521 -312.44981 0 299469 -312.44981 -312.44981 2.8807206e-05 0.00014783197 -4.789074e-05 -1.3519614e-05 -312.44981 0 Loop time of 9.97794 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.44581451 -312.449814626 -312.449814626 Force two-norm initial, final = 1.0184 2.3315e-07 Force max component initial, final = 0.916442 1.79684e-07 Final line search alpha, max atom move = 1 1.79684e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9727 | 8.9727 | 8.9727 | 0.0 | 89.93 Neigh | 0.19264 | 0.19264 | 0.19264 | 0.0 | 1.93 Comm | 0.18533 | 0.18533 | 0.18533 | 0.0 | 1.86 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.01 Other | | 0.6259 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 299469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299469 -312.34318 -312.34318 151.49688 -245.83316 -63.986159 764.30996 -312.34318 0 299500 -312.34658 -312.34658 0.1958288 -7.6561574 3.1298173 5.1138265 -312.34658 0 299600 -312.34697 -312.34697 0.3228607 -0.83511582 -0.060390034 1.8640879 -312.34697 0 299700 -312.34697 -312.34697 -0.19954661 0.43376919 1.4384563 -2.4708654 -312.34697 0 299800 -312.34698 -312.34698 0.22382852 1.0720569 -0.3619474 -0.038623908 -312.34698 0 299900 -312.34698 -312.34698 0.0017823274 -0.0081813515 -0.0086614486 0.022189782 -312.34698 0 299927 -312.34698 -312.34698 0.0019454177 0.0032551826 0.0064245279 -0.0038434574 -312.34698 0 Loop time of 8.0706 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.343184222 -312.346975863 -312.346975863 Force two-norm initial, final = 1.00783 2.6538e-05 Force max component initial, final = 0.928755 7.80893e-06 Final line search alpha, max atom move = 1 7.80893e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1269 | 7.1269 | 7.1269 | 0.0 | 88.31 Neigh | 0.3526 | 0.3526 | 0.3526 | 0.0 | 4.37 Comm | 0.18479 | 0.18479 | 0.18479 | 0.0 | 2.29 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.26 Other | | 0.3848 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 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 : 299927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299927 -312.2543 -312.2543 174.2994 -193.12006 31.966623 684.05164 -312.2543 0 300000 -312.25724 -312.25724 6.6607027 -2.5706528 12.234902 10.317859 -312.25724 0 300100 -312.25729 -312.25729 0.29111154 2.6073624 -3.8624931 2.1284654 -312.25729 0 300200 -312.25729 -312.25729 -1.1141058 -1.7050487 -1.9335953 0.29632678 -312.25729 0 300300 -312.25729 -312.25729 0.033913017 -0.073399679 -0.030693781 0.20583251 -312.25729 0 300400 -312.25729 -312.25729 0.00063401656 0.00094340878 0.00023507893 0.00072356197 -312.25729 0 300500 -312.25729 -312.25729 2.2359077e-05 3.1202989e-05 1.4212955e-05 2.1661287e-05 -312.25729 0 300511 -312.25729 -312.25729 -0.00021479761 -0.00030916637 -0.00026433765 -7.08888e-05 -312.25729 0 Loop time of 10.0929 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.254304927 -312.257292906 -312.257292906 Force two-norm initial, final = 0.891532 5.05718e-07 Force max component initial, final = 0.831465 3.75961e-07 Final line search alpha, max atom move = 1 3.75961e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7054 | 8.7054 | 8.7054 | 0.0 | 86.25 Neigh | 0.4796 | 0.4796 | 0.4796 | 0.0 | 4.75 Comm | 0.24052 | 0.24052 | 0.24052 | 0.0 | 2.38 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.01 Other | | 0.666 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 300511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300511 -312.18107 -312.18107 166.89281 -156.38229 37.3649 619.69581 -312.18107 0 300600 -312.18324 -312.18324 1.389849 5.6310449 -2.5240982 1.0626001 -312.18324 0 300700 -312.18326 -312.18326 -2.9596065 -4.3427235 -1.9675311 -2.5685649 -312.18326 0 300800 -312.18326 -312.18326 -2.3572574 -1.3675978 -2.7325196 -2.9716548 -312.18326 0 300900 -312.18326 -312.18326 -0.025019332 0.10102808 0.049803054 -0.22588913 -312.18326 0 301000 -312.18326 -312.18326 0.037162703 0.024910394 0.063832398 0.022745316 -312.18326 0 301042 -312.18326 -312.18326 0.00039381363 -9.2483972e-05 0.00045046751 0.00082345734 -312.18326 0 Loop time of 9.08246 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.18107302 -312.183263321 -312.183263321 Force two-norm initial, final = 0.799733 1.38393e-06 Force max component initial, final = 0.753464 1.00116e-06 Final line search alpha, max atom move = 1 1.00116e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0592 | 8.0592 | 8.0592 | 0.0 | 88.73 Neigh | 0.27183 | 0.27183 | 0.27183 | 0.0 | 2.99 Comm | 0.18742 | 0.18742 | 0.18742 | 0.0 | 2.06 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.23 Modify | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.24 Other | | 0.522 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 63 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 : 301042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301042 -312.12513 -312.12513 89.994913 -137.02842 7.4259217 399.58723 -312.12513 0 301100 -312.12618 -312.12618 0.50250021 -5.6854317 3.1806919 4.0122404 -312.12618 0 301200 -312.12621 -312.12621 1.8086966 0.38294138 2.637233 2.4059156 -312.12621 0 301300 -312.12621 -312.12621 0.0062394308 -0.0063504421 0.022729936 0.0023387982 -312.12621 0 301400 -312.12621 -312.12621 0.00019764529 -0.0019881966 -0.012040586 0.014621718 -312.12621 0 301500 -312.12621 -312.12621 -2.1446185e-07 1.018185e-05 -1.4038451e-05 3.213215e-06 -312.12621 0 301600 -312.12621 -312.12621 -7.5398384e-09 5.1094343e-09 -1.2136756e-08 -1.5592193e-08 -312.12621 0 301642 -312.12621 -312.12621 4.1270501e-09 7.173172e-09 1.9247432e-09 3.2832351e-09 -312.12621 0 Loop time of 10.1672 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.12512616 -312.126208937 -312.126208937 Force two-norm initial, final = 0.531318 1.26393e-11 Force max component initial, final = 0.485972 8.72604e-12 Final line search alpha, max atom move = 1 8.72604e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.053 | 9.053 | 9.053 | 0.0 | 89.04 Neigh | 0.30803 | 0.30803 | 0.30803 | 0.0 | 3.03 Comm | 0.25117 | 0.25117 | 0.25117 | 0.0 | 2.47 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.021635 | 0.021635 | 0.021635 | 0.0 | 0.21 Other | | 0.5332 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 301642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301642 -312.08666 -312.08666 25.826794 -145.24011 -13.712499 236.433 -312.08666 0 301700 -312.08709 -312.08709 22.141849 8.1737461 37.329664 20.922137 -312.08709 0 301800 -312.0871 -312.0871 0.12649211 0.73368053 0.35508409 -0.70928829 -312.0871 0 301900 -312.08711 -312.08711 0.35089545 0.166228 0.5515082 0.33495016 -312.08711 0 302000 -312.08711 -312.08711 -0.021137976 -0.0085872642 -0.033481681 -0.021344982 -312.08711 0 302100 -312.08711 -312.08711 9.3122822e-06 9.6132666e-05 -6.5762307e-05 -2.4335129e-06 -312.08711 0 302175 -312.08711 -312.08711 -1.9839344e-05 -4.0488302e-06 -3.353172e-05 -2.1937481e-05 -312.08711 0 Loop time of 8.86228 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.086659584 -312.087105448 -312.087105448 Force two-norm initial, final = 0.349302 5.38458e-08 Force max component initial, final = 0.28759 4.07882e-08 Final line search alpha, max atom move = 1 4.07882e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.929 | 7.929 | 7.929 | 0.0 | 89.47 Neigh | 0.21734 | 0.21734 | 0.21734 | 0.0 | 2.45 Comm | 0.12365 | 0.12365 | 0.12365 | 0.0 | 1.40 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.01 Other | | 0.591 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 302175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302175 -312.06792 -312.06792 -1.6900622 -90.899513 -16.105664 101.93499 -312.06792 0 302200 -312.06801 -312.06801 1.1541712 -7.2071771 15.842228 -5.1725378 -312.06801 0 302300 -312.06801 -312.06801 0.96913739 0.80922591 0.7298362 1.3683501 -312.06801 0 302400 -312.06801 -312.06801 0.74476909 0.1304247 1.4992595 0.6046231 -312.06801 0 302500 -312.06801 -312.06801 0.57661404 0.10325516 0.55692474 1.0696622 -312.06801 0 302600 -312.06801 -312.06801 0.21209263 0.20304687 0.39998218 0.033248854 -312.06801 0 302700 -312.06801 -312.06801 0.12983934 -0.012427981 0.15628936 0.24565665 -312.06801 0 302800 -312.06801 -312.06801 0.034265201 0.030225162 0.023048735 0.049521707 -312.06801 0 302900 -312.06801 -312.06801 0.00090863903 -0.00028598074 0.0017612228 0.0012506751 -312.06801 0 302981 -312.06801 -312.06801 -2.6341656e-05 1.859805e-05 0.00030288172 -0.00040050474 -312.06801 0 Loop time of 13.236 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.067917315 -312.068013677 -312.068013677 Force two-norm initial, final = 0.172746 9.32181e-07 Force max component initial, final = 0.123998 4.87166e-07 Final line search alpha, max atom move = 1 4.87166e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.141 | 12.141 | 12.141 | 0.0 | 91.73 Neigh | 0.048906 | 0.048906 | 0.048906 | 0.0 | 0.37 Comm | 0.21435 | 0.21435 | 0.21435 | 0.0 | 1.62 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.01 Other | | 0.8298 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302981 -312.06805 -312.06805 -26.653582 -43.393669 -2.6887265 -33.878351 -312.06805 0 303000 -312.06807 -312.06807 -9.8676349 -2.3333928 -16.977483 -10.292029 -312.06807 0 303100 -312.06807 -312.06807 0.30193051 -0.070225492 1.8444295 -0.86841252 -312.06807 0 303200 -312.06807 -312.06807 0.1920236 0.35748265 0.29080545 -0.072217295 -312.06807 0 303300 -312.06807 -312.06807 -0.029787821 -0.05392102 -0.017807219 -0.017635224 -312.06807 0 303400 -312.06807 -312.06807 0.00069678331 0.00091810972 0.0011586835 1.3556724e-05 -312.06807 0 303500 -312.06807 -312.06807 5.7085407e-07 5.4084247e-07 5.6891981e-07 6.0279993e-07 -312.06807 0 303564 -312.06807 -312.06807 2.0014813e-08 8.2206356e-08 -1.4168058e-07 1.1951866e-07 -312.06807 0 Loop time of 9.59197 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.068046784 -312.068072732 -312.068072732 Force two-norm initial, final = 0.0689709 2.82554e-10 Force max component initial, final = 0.0527862 1.72339e-10 Final line search alpha, max atom move = 1 1.72339e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7173 | 8.7173 | 8.7173 | 0.0 | 90.88 Neigh | 0.11674 | 0.11674 | 0.11674 | 0.0 | 1.22 Comm | 0.12125 | 0.12125 | 0.12125 | 0.0 | 1.26 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.6354 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303564 -312.08733 -312.08733 -51.805181 -0.29959869 13.975084 -169.09103 -312.08733 0 303600 -312.08749 -312.08749 20.863365 15.276208 24.024567 23.289319 -312.08749 0 303700 -312.0875 -312.0875 0.016745249 0.82851676 0.92004044 -1.6983214 -312.0875 0 303800 -312.0875 -312.0875 0.66632123 0.93851486 0.50965793 0.5507909 -312.0875 0 303900 -312.0875 -312.0875 0.25144367 0.24727893 0.27864926 0.22840281 -312.0875 0 304000 -312.0875 -312.0875 -0.0018635557 -0.034351193 0.0031865478 0.025573978 -312.0875 0 304100 -312.0875 -312.0875 -0.00035163644 -0.00081192776 -0.00035004429 0.00010706273 -312.0875 0 304104 -312.0875 -312.0875 -0.0013449775 -0.0041994627 -0.0022689748 0.0024335051 -312.0875 0 Loop time of 9.03598 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 = -312.087333766 -312.087500825 -312.087500825 Force two-norm initial, final = 0.212302 6.85665e-06 Force max component initial, final = 0.205683 5.10786e-06 Final line search alpha, max atom move = 1 5.10786e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2019 | 8.2019 | 8.2019 | 0.0 | 90.77 Neigh | 0.18114 | 0.18114 | 0.18114 | 0.0 | 2.00 Comm | 0.23421 | 0.23421 | 0.23421 | 0.0 | 2.59 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.01741 | 0.01741 | 0.01741 | 0.0 | 0.19 Other | | 0.4011 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304104 -312.12675 -312.12675 -52.232337 95.356928 16.130382 -268.18432 -312.12675 0 304200 -312.12732 -312.12732 -5.4849919 1.2668417 -11.881518 -5.8402999 -312.12732 0 304300 -312.12733 -312.12733 0.66772741 1.5483802 1.0698935 -0.61509147 -312.12733 0 304400 -312.12733 -312.12733 -1.8048751 -3.0284645 -2.1926343 -0.19352636 -312.12733 0 304500 -312.12733 -312.12733 -0.06804437 -0.035377681 0.2802298 -0.44898523 -312.12733 0 304600 -312.12733 -312.12733 -2.0492483 -2.6275176 -2.9141872 -0.60604023 -312.12733 0 304700 -312.12733 -312.12733 -0.011449303 -0.037723967 0.014170334 -0.010794276 -312.12733 0 304800 -312.12733 -312.12733 0.0032968757 0.019853396 0.0058411364 -0.015803905 -312.12733 0 304836 -312.12733 -312.12733 0.0045561257 0.0069133169 0.013082512 -0.0063274519 -312.12733 0 Loop time of 12.3644 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.126749627 -312.127330837 -312.127330837 Force two-norm initial, final = 0.358386 1.96715e-05 Force max component initial, final = 0.326193 1.59104e-05 Final line search alpha, max atom move = 1 1.59104e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.028 | 11.028 | 11.028 | 0.0 | 89.20 Neigh | 0.38654 | 0.38654 | 0.38654 | 0.0 | 3.13 Comm | 0.17696 | 0.17696 | 0.17696 | 0.0 | 1.43 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.01 Other | | 0.7706 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 304836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304836 -312.18443 -312.18443 -129.13549 120.51003 -45.001612 -462.91489 -312.18443 0 304900 -312.18571 -312.18571 21.169064 11.181 16.24375 36.082442 -312.18571 0 305000 -312.18575 -312.18575 -1.031353 -0.48573261 -4.1936585 1.5853321 -312.18575 0 305100 -312.18575 -312.18575 -0.02385514 0.39739021 -0.77133722 0.30238159 -312.18575 0 305200 -312.18575 -312.18575 -0.020455807 -0.19696616 0.13352483 0.002073903 -312.18575 0 305300 -312.18575 -312.18575 -0.094799493 0.080644907 -0.26347911 -0.10156428 -312.18575 0 305400 -312.18575 -312.18575 -0.1180503 -0.21714436 -0.1135062 -0.023500342 -312.18575 0 305500 -312.18575 -312.18575 -0.010818693 0.00036581005 0.012435358 -0.045257247 -312.18575 0 305600 -312.18575 -312.18575 -1.9951525e-05 -0.0023822495 0.0013693623 0.00095303257 -312.18575 0 305700 -312.18575 -312.18575 9.7806238e-07 -3.0360086e-06 5.390978e-06 5.7921774e-07 -312.18575 0 305800 -312.18575 -312.18575 -1.2689948e-08 -1.411848e-08 -1.4489473e-08 -9.4618906e-09 -312.18575 0 305813 -312.18575 -312.18575 9.7863726e-09 -1.1712507e-08 2.2078187e-08 1.8993438e-08 -312.18575 0 Loop time of 16.3855 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.18443165 -312.185750749 -312.185750749 Force two-norm initial, final = 0.600052 3.94146e-11 Force max component initial, final = 0.562969 2.68462e-11 Final line search alpha, max atom move = 1 2.68462e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.716 | 14.716 | 14.716 | 0.0 | 89.81 Neigh | 0.30845 | 0.30845 | 0.30845 | 0.0 | 1.88 Comm | 0.38943 | 0.38943 | 0.38943 | 0.0 | 2.38 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.022339 | 0.022339 | 0.022339 | 0.0 | 0.14 Other | | 0.9489 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 305813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305813 -312.25987 -312.25987 -164.91112 163.26924 -48.34374 -609.65887 -312.25987 0 305900 -312.26206 -312.26206 -26.121844 -23.238826 -33.798723 -21.327982 -312.26206 0 306000 -312.26216 -312.26216 -0.46955272 2.1508747 -6.379389 2.8198561 -312.26216 0 306100 -312.26216 -312.26216 -0.77843954 -1.2311849 -1.704383 0.60024926 -312.26216 0 306200 -312.26216 -312.26216 0.23799017 0.13288103 0.35853022 0.22255925 -312.26216 0 306300 -312.26216 -312.26216 -0.11030537 -0.16238056 -0.061031373 -0.10750417 -312.26216 0 306400 -312.26216 -312.26216 0.043228074 0.067760946 0.042977775 0.018945501 -312.26216 0 306500 -312.26216 -312.26216 -0.0054725322 -0.0043321704 -0.010154507 -0.001930919 -312.26216 0 306600 -312.26216 -312.26216 1.715366e-06 1.8171315e-06 -1.3719414e-06 4.7009078e-06 -312.26216 0 306675 -312.26216 -312.26216 -1.7794991e-09 -1.8943049e-07 2.1560445e-07 -3.1512457e-08 -312.26216 0 Loop time of 14.9832 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.259871992 -312.262163704 -312.262163704 Force two-norm initial, final = 0.789855 4.53361e-10 Force max component initial, final = 0.741272 2.62095e-10 Final line search alpha, max atom move = 1 2.62095e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 86.89 Neigh | 0.74816 | 0.74816 | 0.74816 | 0.0 | 4.99 Comm | 0.22208 | 0.22208 | 0.22208 | 0.0 | 1.48 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 0.01 Other | | 0.992 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 306675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306675 -312.35089 -312.35089 -89.212247 277.83107 20.595001 -566.06281 -312.35089 0 306700 -312.35312 -312.35312 39.469094 5.877182 47.312285 65.217816 -312.35312 0 306800 -312.35332 -312.35332 0.92639826 -1.6295842 0.19058662 4.2181923 -312.35332 0 306900 -312.35333 -312.35333 -0.99064847 2.3801683 -2.4294527 -2.922661 -312.35333 0 307000 -312.35333 -312.35333 -0.26325723 -0.3015404 0.1567361 -0.64496741 -312.35333 0 307100 -312.35333 -312.35333 -0.0044641419 -0.0032330144 -0.0025247138 -0.0076346976 -312.35333 0 307200 -312.35333 -312.35333 -0.00019152998 7.8825704e-05 -2.3671353e-05 -0.0006297443 -312.35333 0 307300 -312.35333 -312.35333 -8.5426916e-08 -5.0697897e-07 -4.1512824e-07 6.6582646e-07 -312.35333 0 307400 -312.35333 -312.35333 -5.8677422e-08 1.1249789e-07 -2.3650111e-07 -5.2029045e-08 -312.35333 0 307424 -312.35333 -312.35333 -5.7882171e-08 -3.9907704e-08 -8.6039396e-08 -4.7699415e-08 -312.35333 0 Loop time of 12.7852 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.350887903 -312.353325758 -312.353325758 Force two-norm initial, final = 0.79237 1.30976e-10 Force max component initial, final = 0.688065 1.04572e-10 Final line search alpha, max atom move = 1 1.04572e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 88.77 Neigh | 0.43588 | 0.43588 | 0.43588 | 0.0 | 3.41 Comm | 0.26543 | 0.26543 | 0.26543 | 0.0 | 2.08 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.038221 | 0.038221 | 0.038221 | 0.0 | 0.30 Other | | 0.6962 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 84 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 : 307424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307424 -312.45307 -312.45307 -75.733381 313.69357 84.930567 -625.82428 -312.45307 0 307500 -312.45609 -312.45609 23.883128 14.99127 47.009564 9.648551 -312.45609 0 307600 -312.45613 -312.45613 -0.049356658 2.6271637 -0.75703517 -2.0181985 -312.45613 0 307700 -312.45613 -312.45613 -1.4666103 -0.99133273 -1.6750534 -1.7334446 -312.45613 0 307800 -312.45613 -312.45613 -0.0091865896 -0.0078350785 0.047179351 -0.066904041 -312.45613 0 307900 -312.45613 -312.45613 -0.00076289662 -0.0030368707 0.0019281462 -0.0011799653 -312.45613 0 308000 -312.45613 -312.45613 -2.7532607e-05 0.00010745517 0.0001312218 -0.00032127479 -312.45613 0 308100 -312.45613 -312.45613 -3.4676744e-07 1.0417626e-06 1.4076006e-06 -3.4896655e-06 -312.45613 0 308200 -312.45613 -312.45613 -3.4715042e-08 -2.9732854e-07 -1.6852166e-07 3.6170507e-07 -312.45613 0 308300 -312.45613 -312.45613 -8.2805944e-09 -1.1898292e-08 -1.2183108e-08 -7.6038327e-10 -312.45613 0 308380 -312.45613 -312.45613 -6.7513977e-09 -6.4049849e-09 -6.8743373e-09 -6.9748708e-09 -312.45613 0 Loop time of 16.0922 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.453072909 -312.456131685 -312.456131685 Force two-norm initial, final = 0.885138 1.52408e-11 Force max component initial, final = 0.760578 8.47855e-12 Final line search alpha, max atom move = 1 8.47855e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.598 | 14.598 | 14.598 | 0.0 | 90.72 Neigh | 0.29269 | 0.29269 | 0.29269 | 0.0 | 1.82 Comm | 0.27418 | 0.27418 | 0.27418 | 0.0 | 1.70 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.01 Other | | 0.9249 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 308380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308380 -312.56266 -312.56266 -136.84579 278.96563 15.435433 -704.93842 -312.56266 0 308400 -312.56576 -312.56576 -38.905725 -99.330732 -18.814564 1.4281222 -312.56576 0 308500 -312.56643 -312.56643 9.5008655 26.696998 22.633672 -20.828073 -312.56643 0 308600 -312.56645 -312.56645 -1.8606853 -0.63500041 -2.2926131 -2.6544424 -312.56645 0 308700 -312.56645 -312.56645 0.074774941 0.84142717 -0.24477193 -0.37233042 -312.56645 0 308800 -312.56646 -312.56646 -0.015072485 0.29014521 -0.16445678 -0.17090589 -312.56646 0 308900 -312.56646 -312.56646 0.0016660177 -0.0098530711 0.025284047 -0.010432923 -312.56646 0 309000 -312.56646 -312.56646 0.0031787849 0.03210629 -0.012486937 -0.010082997 -312.56646 0 309040 -312.56646 -312.56646 -0.007864705 -0.014102055 -0.017404097 0.0079120368 -312.56646 0 Loop time of 11.3214 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 = -312.562655197 -312.566455146 -312.566455146 Force two-norm initial, final = 0.952763 3.11351e-05 Force max component initial, final = 0.856596 2.11449e-05 Final line search alpha, max atom move = 1 2.11449e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9838 | 9.9838 | 9.9838 | 0.0 | 88.19 Neigh | 0.44699 | 0.44699 | 0.44699 | 0.0 | 3.95 Comm | 0.28098 | 0.28098 | 0.28098 | 0.0 | 2.48 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.01 Other | | 0.6081 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 87 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 : 309040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309040 -312.67461 -312.67461 -136.85455 268.79871 31.086306 -710.44866 -312.67461 0 309100 -312.67839 -312.67839 -13.119491 12.159137 -9.6505254 -41.867083 -312.67839 0 309200 -312.67858 -312.67858 -6.74154 -23.440425 7.8151513 -4.5993457 -312.67858 0 309300 -312.67859 -312.67859 2.1431624 5.9034858 4.277979 -3.7519775 -312.67859 0 309400 -312.67859 -312.67859 3.2229338 2.5266269 5.7259939 1.4161805 -312.67859 0 309500 -312.67859 -312.67859 0.059919556 0.38777002 -0.089293018 -0.11871833 -312.67859 0 309600 -312.67859 -312.67859 0.066095369 0.12840537 0.067829379 0.0020513614 -312.67859 0 309700 -312.6786 -312.6786 0.049325631 -0.051560291 -0.059152519 0.2586897 -312.6786 0 309800 -312.6786 -312.6786 -0.05925518 -0.027889433 -0.066869173 -0.083006934 -312.6786 0 309900 -312.6786 -312.6786 0.00015187146 0.00010226018 0.00024542527 0.00010792894 -312.6786 0 309976 -312.6786 -312.6786 2.7169206e-05 3.5387569e-05 4.3058659e-05 3.0613907e-06 -312.6786 0 Loop time of 16.1853 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.674611887 -312.678595025 -312.678595025 Force two-norm initial, final = 0.956086 1.05359e-07 Force max component initial, final = 0.863089 5.23011e-08 Final line search alpha, max atom move = 1 5.23011e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.317 | 14.317 | 14.317 | 0.0 | 88.45 Neigh | 0.73833 | 0.73833 | 0.73833 | 0.0 | 4.56 Comm | 0.25798 | 0.25798 | 0.25798 | 0.0 | 1.59 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.14 Other | | 0.8497 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 309976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309976 -312.7829 -312.7829 -170.40697 196.85622 5.188287 -713.26543 -312.7829 0 310000 -312.78622 -312.78622 -19.987328 -99.142492 73.144734 -33.964226 -312.78622 0 310100 -312.78686 -312.78686 5.1992329 7.2923893 -3.9026066 12.207916 -312.78686 0 310200 -312.78689 -312.78689 -0.68799463 -2.0525977 -0.46012269 0.44873649 -312.78689 0 310300 -312.78689 -312.78689 -1.6593865 -1.0618629 -0.97353233 -2.9427643 -312.78689 0 310400 -312.78689 -312.78689 -0.065717823 -0.028763648 -0.001409179 -0.16698064 -312.78689 0 310477 -312.78689 -312.78689 -3.5190568e-05 -0.00060443363 2.4595093e-05 0.00047426683 -312.78689 0 Loop time of 8.81076 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.782896583 -312.786894615 -312.786894615 Force two-norm initial, final = 0.931082 2.1211e-06 Force max component initial, final = 0.866313 7.33752e-07 Final line search alpha, max atom move = 1 7.33752e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6101 | 7.6101 | 7.6101 | 0.0 | 86.37 Neigh | 0.5718 | 0.5718 | 0.5718 | 0.0 | 6.49 Comm | 0.10991 | 0.10991 | 0.10991 | 0.0 | 1.25 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.24 Other | | 0.4973 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 310477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310477 -312.88221 -312.88221 -144.85455 154.78913 51.196535 -640.54931 -312.88221 0 310500 -312.88498 -312.88498 -76.283383 -184.29721 -51.202825 6.6498917 -312.88498 0 310600 -312.88572 -312.88572 -8.1929222 6.8387995 -16.304103 -15.113463 -312.88572 0 310700 -312.88573 -312.88573 -0.92522098 -1.5304852 -0.62593152 -0.61924625 -312.88573 0 310800 -312.88573 -312.88573 0.042629562 0.057502538 0.024545162 0.045840985 -312.88573 0 310900 -312.88573 -312.88573 0.0011872312 -0.0049202933 -0.0041463022 0.012628289 -312.88573 0 311000 -312.88573 -312.88573 2.927863e-07 2.4672154e-06 -7.7485092e-07 -8.1400559e-07 -312.88573 0 311100 -312.88573 -312.88573 -2.757971e-09 7.0248193e-09 -3.2554905e-08 1.7256172e-08 -312.88573 0 311200 -312.88573 -312.88573 2.0823423e-09 -3.1126268e-09 1.0362724e-08 -1.0030705e-09 -312.88573 0 311224 -312.88573 -312.88573 -2.1669902e-10 5.3906164e-10 1.012846e-10 -1.2904433e-09 -312.88573 0 Loop time of 12.6642 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.882208749 -312.885731589 -312.885731589 Force two-norm initial, final = 0.832319 3.18891e-12 Force max component initial, final = 0.777773 1.56719e-12 Final line search alpha, max atom move = 1 1.56719e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.12 | 11.12 | 11.12 | 0.0 | 87.81 Neigh | 0.37962 | 0.37962 | 0.37962 | 0.0 | 3.00 Comm | 0.28428 | 0.28428 | 0.28428 | 0.0 | 2.24 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.042288 | 0.042288 | 0.042288 | 0.0 | 0.33 Other | | 0.8376 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 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 : 311224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311224 -312.9665 -312.9665 -126.87894 58.231064 76.878157 -515.74603 -312.9665 0 311300 -312.96868 -312.96868 3.9362157 17.921626 -1.1826244 -4.9303545 -312.96868 0 311400 -312.96874 -312.96874 -2.4652307 -0.91739261 0.12953386 -6.6078334 -312.96874 0 311500 -312.96874 -312.96874 0.26983341 0.69081386 0.26131109 -0.14262471 -312.96874 0 311600 -312.96874 -312.96874 0.0025008387 -0.00050804492 0.0097695848 -0.0017590239 -312.96874 0 311700 -312.96874 -312.96874 0.00014186316 -0.012493971 0.015653727 -0.0027341658 -312.96874 0 311705 -312.96874 -312.96874 0.00093282764 0.0010292731 0.00085279705 0.00091641281 -312.96874 0 Loop time of 8.48901 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.966497754 -312.968740084 -312.968740084 Force two-norm initial, final = 0.663256 2.65219e-06 Force max component initial, final = 0.62606 1.24906e-06 Final line search alpha, max atom move = 1 1.24906e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3436 | 7.3436 | 7.3436 | 0.0 | 86.51 Neigh | 0.50449 | 0.50449 | 0.50449 | 0.0 | 5.94 Comm | 0.13377 | 0.13377 | 0.13377 | 0.0 | 1.58 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.01 Other | | 0.506 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311705 -313.02772 -313.02772 -113.06533 4.8966606 123.29197 -467.38463 -313.02772 0 311800 -313.02915 -313.02915 -5.2824857 -16.869479 -8.170579 9.1926006 -313.02915 0 311900 -313.0292 -313.0292 1.9445499 3.7335261 2.849701 -0.74957727 -313.0292 0 312000 -313.0292 -313.0292 0.21211553 -0.62925311 -1.4177619 2.6833616 -313.0292 0 312100 -313.0292 -313.0292 -0.069249552 -0.12516487 0.15317715 -0.23576093 -313.0292 0 312200 -313.0292 -313.0292 0.055986157 0.16259267 -0.05496965 0.060335453 -313.0292 0 312300 -313.0292 -313.0292 -0.10837063 -0.14186625 -0.02386445 -0.15938119 -313.0292 0 312400 -313.0292 -313.0292 -0.14549209 -0.17384574 -0.095253728 -0.16737681 -313.0292 0 312500 -313.0292 -313.0292 0.0012702625 0.0027998744 0.0052717953 -0.004260882 -313.0292 0 312600 -313.0292 -313.0292 0.00010692951 0.00076943008 0.00059223524 -0.0010408768 -313.0292 0 312700 -313.0292 -313.0292 5.4481736e-07 1.3557325e-06 1.5965658e-07 1.1906303e-07 -313.0292 0 312725 -313.0292 -313.0292 -1.0157116e-06 -2.0613583e-06 -5.7420439e-08 -9.2835609e-07 -313.0292 0 Loop time of 17.4201 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.027724551 -313.029202002 -313.029202002 Force two-norm initial, final = 0.60267 2.81469e-09 Force max component initial, final = 0.567248 2.50128e-09 Final line search alpha, max atom move = 1 2.50128e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.59 | 15.59 | 15.59 | 0.0 | 89.49 Neigh | 0.5834 | 0.5834 | 0.5834 | 0.0 | 3.35 Comm | 0.39126 | 0.39126 | 0.39126 | 0.0 | 2.25 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0021057 | 0.0021057 | 0.0021057 | 0.0 | 0.01 Other | | 0.8529 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 109 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 : 312725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312725 -313.06142 -313.06142 -38.748316 -70.893254 154.69867 -200.05036 -313.06142 0 312800 -313.0618 -313.0618 0.20761706 -2.4982602 2.2933641 0.82774724 -313.0618 0 312900 -313.0618 -313.0618 -0.71177221 -0.52639607 -1.1920672 -0.41685338 -313.0618 0 313000 -313.0618 -313.0618 0.69932726 3.2474901 -2.1397018 0.99019348 -313.0618 0 313100 -313.0618 -313.0618 0.068032641 0.053854543 0.0055025383 0.14474084 -313.0618 0 313200 -313.0618 -313.0618 0.05157503 0.066931377 0.065769529 0.022024183 -313.0618 0 313300 -313.0618 -313.0618 0.004255881 -0.0089279467 0.0039829656 0.017712624 -313.0618 0 313400 -313.0618 -313.0618 0.0031576955 0.01419502 0.008413583 -0.013135516 -313.0618 0 313500 -313.0618 -313.0618 0.00032634213 -0.00026890714 7.1761796e-05 0.0011761717 -313.0618 0 313515 -313.0618 -313.0618 -1.7517032e-07 -1.7570514e-06 3.493622e-06 -2.2620815e-06 -313.0618 0 Loop time of 13.0815 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 = -313.061422166 -313.061804863 -313.061804863 Force two-norm initial, final = 0.327582 3.02862e-08 Force max component initial, final = 0.242755 5.98649e-09 Final line search alpha, max atom move = 1 5.98649e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 90.40 Neigh | 0.13972 | 0.13972 | 0.13972 | 0.0 | 1.07 Comm | 0.44614 | 0.44614 | 0.44614 | 0.0 | 3.41 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.01 Other | | 0.6682 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313515 -313.06583 -313.06583 -43.932629 -176.37964 172.48492 -127.90316 -313.06583 0 313600 -313.06593 -313.06593 -2.771454 -4.6620062 -0.71001977 -2.942336 -313.06593 0 313700 -313.06593 -313.06593 0.27534128 -2.3994249 0.15809775 3.067351 -313.06593 0 313800 -313.06593 -313.06593 0.020125772 0.041750898 -0.026552897 0.045179314 -313.06593 0 313900 -313.06593 -313.06593 0.0035199595 0.0010851141 0.0066540122 0.0028207522 -313.06593 0 314000 -313.06593 -313.06593 -0.00026309548 -0.0007020618 -0.00033396106 0.00024673642 -313.06593 0 314100 -313.06593 -313.06593 -2.7935381e-05 -3.8538602e-05 -1.4604897e-05 -3.0662644e-05 -313.06593 0 314189 -313.06593 -313.06593 -1.953245e-08 -5.6297493e-08 -5.7167276e-08 5.486742e-08 -313.06593 0 Loop time of 11.2238 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.065830498 -313.065929954 -313.065929954 Force two-norm initial, final = 0.337905 1.70541e-10 Force max component initial, final = 0.214019 6.935e-11 Final line search alpha, max atom move = 1 6.935e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.396 | 10.396 | 10.396 | 0.0 | 92.62 Neigh | 0.078168 | 0.078168 | 0.078168 | 0.0 | 0.70 Comm | 0.16315 | 0.16315 | 0.16315 | 0.0 | 1.45 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.01 Other | | 0.5849 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314189 -313.04342 -313.04342 29.574912 -237.40758 230.05195 96.080365 -313.04342 0 314200 -313.04362 -313.04362 4.5140055 5.6595395 5.2669292 2.6155479 -313.04362 0 314300 -313.04368 -313.04368 -1.3643427 -2.6347283 -1.674046 0.21574617 -313.04368 0 314400 -313.04368 -313.04368 0.84955679 -0.79136822 1.3352237 2.0048149 -313.04368 0 314500 -313.04368 -313.04368 -0.22792126 -0.25391673 -0.26947235 -0.16037468 -313.04368 0 314600 -313.04368 -313.04368 0.013892078 0.0073279707 0.00060066946 0.033747592 -313.04368 0 314692 -313.04368 -313.04368 -2.360587e-05 -2.5305678e-05 -2.6151474e-05 -1.9360458e-05 -313.04368 0 Loop time of 8.48059 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.043418157 -313.043684612 -313.043684612 Force two-norm initial, final = 0.420675 7.71503e-08 Force max component initial, final = 0.288054 3.17255e-08 Final line search alpha, max atom move = 1 3.17255e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7577 | 7.7577 | 7.7577 | 0.0 | 91.48 Neigh | 0.12623 | 0.12623 | 0.12623 | 0.0 | 1.49 Comm | 0.10996 | 0.10996 | 0.10996 | 0.0 | 1.30 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.01 Other | | 0.4855 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314692 -313.0003 -313.0003 55.027471 -271.32114 241.20104 195.20251 -313.0003 0 314700 -313.00074 -313.00074 65.19965 9.5359237 119.7743 66.288725 -313.00074 0 314800 -313.00089 -313.00089 -5.3024335 -9.3307447 3.9051164 -10.481672 -313.00089 0 314900 -313.00089 -313.00089 -1.6799489 0.94271407 0.36133023 -6.3438911 -313.00089 0 315000 -313.0009 -313.0009 -0.0072895311 0.47127316 0.6065394 -1.0996812 -313.0009 0 315100 -313.0009 -313.0009 -0.33999305 -0.29362338 -0.44783648 -0.2785193 -313.0009 0 315175 -313.0009 -313.0009 -0.014208455 -0.02812271 0.022640572 -0.037143229 -313.0009 0 Loop time of 8.21137 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.000299598 -313.000895865 -313.000895865 Force two-norm initial, final = 0.508913 7.86133e-05 Force max component initial, final = 0.329227 4.50685e-05 Final line search alpha, max atom move = 1 4.50685e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3436 | 7.3436 | 7.3436 | 0.0 | 89.43 Neigh | 0.19394 | 0.19394 | 0.19394 | 0.0 | 2.36 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 1.33 Output | 0.020552 | 0.020552 | 0.020552 | 0.0 | 0.25 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.01 Other | | 0.5428 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 315175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315175 -312.95333 -312.95333 111.33695 64.12495 -132.87584 402.76174 -312.95333 0 315200 -312.95419 -312.95419 -1.7525402 28.279257 5.6396571 -39.176535 -312.95419 0 315300 -312.95438 -312.95438 -0.6479146 -1.3206091 -9.7767152 9.1535805 -312.95438 0 315400 -312.95438 -312.95438 0.007906975 1.8434072 2.6791761 -4.4988624 -312.95438 0 315500 -312.95439 -312.95439 0.21593046 1.1214253 0.26928499 -0.74291895 -312.95439 0 315600 -312.95439 -312.95439 -0.10157556 -0.0040209352 -0.064109456 -0.23659629 -312.95439 0 315700 -312.95439 -312.95439 -0.072265597 -0.045057184 -0.068647499 -0.10309211 -312.95439 0 315800 -312.95439 -312.95439 -0.068192473 -0.069642567 -0.075933624 -0.059001226 -312.95439 0 315900 -312.95439 -312.95439 -0.035342903 -0.037256329 -0.032521502 -0.036250879 -312.95439 0 316000 -312.95439 -312.95439 -1.4672259e-05 -4.008302e-05 -1.2765045e-05 8.8312889e-06 -312.95439 0 316100 -312.95439 -312.95439 -1.5910201e-06 -1.3856521e-06 -5.0976736e-07 -2.8776408e-06 -312.95439 0 316200 -312.95439 -312.95439 2.0709252e-08 -9.4843641e-08 -8.7200388e-08 2.4417179e-07 -312.95439 0 316300 -312.95439 -312.95439 3.4125242e-09 2.0147109e-09 -1.6209684e-08 2.4432546e-08 -312.95439 0 316312 -312.95439 -312.95439 5.8247689e-09 -6.4149507e-09 9.4026887e-09 1.4486569e-08 -312.95439 0 Loop time of 19.093 on 1 procs for 1137 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.953325115 -312.954385451 -312.954385451 Force two-norm initial, final = 0.533113 2.40744e-11 Force max component initial, final = 0.488758 1.7578e-11 Final line search alpha, max atom move = 1 1.7578e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.181 | 17.181 | 17.181 | 0.0 | 89.99 Neigh | 0.29699 | 0.29699 | 0.29699 | 0.0 | 1.56 Comm | 0.6141 | 0.6141 | 0.6141 | 0.0 | 3.22 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0023513 | 0.0023513 | 0.0023513 | 0.0 | 0.01 Other | | 0.9981 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 65 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 : 316312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316312 -312.88968 -312.88968 120.56666 -276.11871 208.97723 428.84146 -312.88968 0 316400 -312.89124 -312.89124 -28.40183 -4.0221585 -40.695585 -40.487745 -312.89124 0 316500 -312.89129 -312.89129 0.51715503 0.64826216 -0.29533569 1.1985386 -312.89129 0 316600 -312.89129 -312.89129 0.63736238 0.84621285 0.93253058 0.1333437 -312.89129 0 316700 -312.89129 -312.89129 -0.0021428699 -0.0020479885 -0.0021284594 -0.0022521619 -312.89129 0 316703 -312.89129 -312.89129 0.00026939212 0.0017316499 -0.00018913655 -0.00073433695 -312.89129 0 Loop time of 6.8668 on 1 procs for 391 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.889677469 -312.89129035 -312.89129035 Force two-norm initial, final = 0.68545 3.6405e-06 Force max component initial, final = 0.520496 2.10283e-06 Final line search alpha, max atom move = 1 2.10283e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8845 | 5.8845 | 5.8845 | 0.0 | 85.69 Neigh | 0.44275 | 0.44275 | 0.44275 | 0.0 | 6.45 Comm | 0.18204 | 0.18204 | 0.18204 | 0.0 | 2.65 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.017027 | 0.017027 | 0.017027 | 0.0 | 0.25 Other | | 0.3404 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 316703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316703 -312.82189 -312.82189 58.79874 -380.44435 128.24991 428.59066 -312.82189 0 316800 -312.82341 -312.82341 -1.553996 7.0329261 -6.0265214 -5.6683926 -312.82341 0 316900 -312.82342 -312.82342 0.033216654 -0.060655143 0.94653862 -0.78623352 -312.82342 0 317000 -312.82342 -312.82342 -0.20865493 -0.27169807 -0.28275567 -0.071511036 -312.82342 0 317100 -312.82342 -312.82342 -0.0071160819 -0.14528047 0.18041236 -0.056480128 -312.82342 0 317115 -312.82342 -312.82342 0.0078996154 0.033434618 0.018389491 -0.028125263 -312.82342 0 Loop time of 7.07183 on 1 procs for 412 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 = -312.82188769 -312.823419881 -312.823419881 Force two-norm initial, final = 0.7293 5.78429e-05 Force max component initial, final = 0.520308 4.06069e-05 Final line search alpha, max atom move = 1 4.06069e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2295 | 6.2295 | 6.2295 | 0.0 | 88.09 Neigh | 0.30944 | 0.30944 | 0.30944 | 0.0 | 4.38 Comm | 0.045376 | 0.045376 | 0.045376 | 0.0 | 0.64 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.01 Other | | 0.4865 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 51 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 : 317115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317115 -312.75492 -312.75492 84.734964 -294.75595 112.70731 436.25353 -312.75492 0 317200 -312.75643 -312.75643 -3.0203453 -18.733823 -11.390335 21.063121 -312.75643 0 317300 -312.75644 -312.75644 -0.1822419 -1.1489464 -1.3544397 1.9566604 -312.75644 0 317400 -312.75644 -312.75644 0.64824467 0.63061432 -0.032394254 1.3465139 -312.75644 0 317500 -312.75644 -312.75644 0.39002955 0.10461756 -0.08734841 1.1528195 -312.75644 0 317600 -312.75644 -312.75644 0.21884026 0.26533047 0.33617293 0.05501736 -312.75644 0 317700 -312.75644 -312.75644 -0.012004618 0.13217067 -0.24160098 0.073416459 -312.75644 0 317800 -312.75644 -312.75644 -0.038745735 -0.013349085 -0.07924496 -0.023643158 -312.75644 0 317900 -312.75644 -312.75644 0.00011639395 0.00020636384 -2.2771997e-05 0.00016559002 -312.75644 0 317911 -312.75644 -312.75644 1.5025591e-05 0.00012556329 -0.00013596084 5.547433e-05 -312.75644 0 Loop time of 13.4514 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.75492004 -312.756436833 -312.756436833 Force two-norm initial, final = 0.671931 3.42012e-07 Force max component initial, final = 0.529658 1.65072e-07 Final line search alpha, max atom move = 1 1.65072e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.152 | 12.152 | 12.152 | 0.0 | 90.34 Neigh | 0.26253 | 0.26253 | 0.26253 | 0.0 | 1.95 Comm | 0.24554 | 0.24554 | 0.24554 | 0.0 | 1.83 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.15 Modify | 0.0016 | 0.0016 | 0.0016 | 0.0 | 0.01 Other | | 0.7692 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 317911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317911 -312.69467 -312.69467 129.92457 -210.72104 96.297829 504.19693 -312.69467 0 318000 -312.69618 -312.69618 -14.384368 -24.080963 -4.7745716 -14.29757 -312.69618 0 318100 -312.6962 -312.6962 -2.0251349 -1.2924341 -0.724015 -4.0589557 -312.6962 0 318200 -312.6962 -312.6962 0.45562386 0.30578616 1.0848683 -0.023782902 -312.6962 0 318300 -312.6962 -312.6962 -0.0038171397 -0.0036231396 -0.004688319 -0.0031399606 -312.6962 0 318400 -312.6962 -312.6962 -0.00010721738 -7.0236114e-05 -6.393332e-05 -0.00018748272 -312.6962 0 318500 -312.6962 -312.6962 -4.524185e-08 2.6838848e-07 -5.4502684e-07 1.4091281e-07 -312.6962 0 318582 -312.6962 -312.6962 -1.4195729e-07 -1.1216592e-07 -2.7414435e-08 -2.8629153e-07 -312.6962 0 Loop time of 11.3805 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.694666822 -312.696204569 -312.696204569 Force two-norm initial, final = 0.689757 3.75962e-10 Force max component initial, final = 0.612228 3.47597e-10 Final line search alpha, max atom move = 1 3.47597e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.966 | 9.966 | 9.966 | 0.0 | 87.57 Neigh | 0.34493 | 0.34493 | 0.34493 | 0.0 | 3.03 Comm | 0.25548 | 0.25548 | 0.25548 | 0.0 | 2.24 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.01 Other | | 0.8124 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 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 : 318582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318582 -312.64595 -312.64595 61.08058 -252.84391 98.551343 337.5343 -312.64595 0 318600 -312.64673 -312.64673 -12.491288 41.626 6.1731164 -85.27298 -312.64673 0 318700 -312.64694 -312.64694 2.5939927 5.0783365 11.209361 -8.5057196 -312.64694 0 318800 -312.64695 -312.64695 0.53840782 0.24958722 1.3857837 -0.020147445 -312.64695 0 318900 -312.64696 -312.64696 2.0107198 1.3150671 1.0640382 3.653054 -312.64696 0 319000 -312.64696 -312.64696 0.0059678903 -0.082675671 0.0058014463 0.094777895 -312.64696 0 319100 -312.64696 -312.64696 -0.0064955255 0.019678511 -0.06281563 0.023650542 -312.64696 0 319200 -312.64696 -312.64696 0.091379291 0.099871138 0.091323593 0.082943144 -312.64696 0 319300 -312.64696 -312.64696 -0.072511925 0.031953656 -0.0091663491 -0.24032308 -312.64696 0 319400 -312.64696 -312.64696 -0.0052971586 -0.0070670064 -0.0031769898 -0.0056474797 -312.64696 0 319500 -312.64696 -312.64696 -9.6146154e-06 -6.5798975e-06 -8.1905185e-06 -1.407343e-05 -312.64696 0 319535 -312.64696 -312.64696 1.1777864e-05 3.2103511e-06 1.700292e-05 1.5120321e-05 -312.64696 0 Loop time of 16.3098 on 1 procs for 953 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.645947894 -312.646956232 -312.646956232 Force two-norm initial, final = 0.539018 2.81089e-08 Force max component initial, final = 0.409933 2.06507e-08 Final line search alpha, max atom move = 1 2.06507e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.45 | 14.45 | 14.45 | 0.0 | 88.60 Neigh | 0.67479 | 0.67479 | 0.67479 | 0.0 | 4.14 Comm | 0.34252 | 0.34252 | 0.34252 | 0.0 | 2.10 Output | 0.020746 | 0.020746 | 0.020746 | 0.0 | 0.13 Modify | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.14 Other | | 0.7991 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 319535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319535 -312.6103 -312.6103 17.101689 -227.46045 67.969012 210.7965 -312.6103 0 319600 -312.61071 -312.61071 3.6451277 6.5450839 -2.7955768 7.1858758 -312.61071 0 319700 -312.61072 -312.61072 4.7385827 5.2054554 3.8015427 5.20875 -312.61072 0 319800 -312.61072 -312.61072 0.38704342 0.39425175 0.3386258 0.42825272 -312.61072 0 319900 -312.61072 -312.61072 0.0012623239 0.0081712578 -0.046247462 0.041863176 -312.61072 0 320000 -312.61072 -312.61072 -3.6866577e-05 -4.7254309e-05 -6.1509994e-05 -1.8354278e-06 -312.61072 0 320100 -312.61072 -312.61072 -1.036597e-08 -3.5842661e-08 -2.5054065e-08 2.9798817e-08 -312.61072 0 320164 -312.61072 -312.61072 -1.4028514e-09 3.4262582e-10 -3.9641375e-09 -5.8704264e-10 -312.61072 0 Loop time of 10.6918 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.610296798 -312.610723305 -312.610723305 Force two-norm initial, final = 0.395031 6.69071e-12 Force max component initial, final = 0.276286 4.81482e-12 Final line search alpha, max atom move = 1 4.81482e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5621 | 9.5621 | 9.5621 | 0.0 | 89.43 Neigh | 0.32937 | 0.32937 | 0.32937 | 0.0 | 3.08 Comm | 0.074186 | 0.074186 | 0.074186 | 0.0 | 0.69 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.01 Other | | 0.7248 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 64 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 : 320164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320164 -312.58852 -312.58852 39.890471 -71.305954 41.048728 149.92864 -312.58852 0 320200 -312.5887 -312.5887 2.8556174 -3.2469462 13.565773 -1.7519744 -312.5887 0 320300 -312.58871 -312.58871 -0.1671235 -0.33797246 -0.15067449 -0.012723564 -312.58871 0 320400 -312.58871 -312.58871 -0.35980732 -1.0358194 -0.051903596 0.0083010237 -312.58871 0 320500 -312.58871 -312.58871 -0.015727874 0.11331431 -0.059915626 -0.1005823 -312.58871 0 320600 -312.58871 -312.58871 0.0019889023 -0.0012497372 0.00085077224 0.006365672 -312.58871 0 320677 -312.58871 -312.58871 -3.660643e-05 -2.4377194e-05 -0.00021033783 0.00012489573 -312.58871 0 Loop time of 8.60084 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.588523816 -312.588710537 -312.588710537 Force two-norm initial, final = 0.215173 3.2704e-07 Force max component initial, final = 0.182118 2.55504e-07 Final line search alpha, max atom move = 1 2.55504e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8408 | 7.8408 | 7.8408 | 0.0 | 91.16 Neigh | 0.17377 | 0.17377 | 0.17377 | 0.0 | 2.02 Comm | 0.1028 | 0.1028 | 0.1028 | 0.0 | 1.20 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.01 Other | | 0.4823 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320677 -312.5824 -312.5824 20.090211 0.76567247 12.718668 46.786293 -312.5824 0 320700 -312.58243 -312.58243 -0.52710161 1.0617822 -1.5714975 -1.0715896 -312.58243 0 320800 -312.58243 -312.58243 0.24339867 -0.29961462 0.048492152 0.98131849 -312.58243 0 320900 -312.58243 -312.58243 -0.12484149 -0.96598652 -0.38568696 0.97714901 -312.58243 0 321000 -312.58243 -312.58243 0.36890979 0.11022973 1.1173367 -0.12083708 -312.58243 0 321100 -312.58243 -312.58243 0.018102807 0.037846604 -0.0037330153 0.020194833 -312.58243 0 321200 -312.58243 -312.58243 0.011985962 0.046236706 -0.010105246 -0.00017357549 -312.58243 0 321209 -312.58243 -312.58243 -0.00048383188 0.0018835039 -0.0019661844 -0.0013688151 -312.58243 0 Loop time of 8.77257 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.582404524 -312.58243229 -312.58243229 Force two-norm initial, final = 0.06289 7.63546e-06 Force max component initial, final = 0.0568347 2.38853e-06 Final line search alpha, max atom move = 1 2.38853e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0874 | 8.0874 | 8.0874 | 0.0 | 92.19 Neigh | 0.067924 | 0.067924 | 0.067924 | 0.0 | 0.77 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 1.67 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.021435 | 0.021435 | 0.021435 | 0.0 | 0.24 Other | | 0.4489 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321209 -312.59204 -312.59204 -66.870282 -75.472215 -23.504349 -101.63428 -312.59204 0 321300 -312.59211 -312.59211 -3.1542624 1.6183146 -6.4292572 -4.6518445 -312.59211 0 321400 -312.59211 -312.59211 0.17266116 0.99845698 -0.098382273 -0.38209122 -312.59211 0 321500 -312.59211 -312.59211 -0.22443275 -0.073090541 0.017843808 -0.61805151 -312.59211 0 321600 -312.59211 -312.59211 -0.032754955 -0.034421767 -0.030707907 -0.033135191 -312.59211 0 321700 -312.59211 -312.59211 0.0081917285 0.01632141 0.0032649177 0.0049888573 -312.59211 0 Loop time of 8.39379 on 1 procs for 491 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.592040372 -312.592113915 -312.592113915 Force two-norm initial, final = 0.159061 2.76392e-05 Force max component initial, final = 0.123466 1.98267e-05 Final line search alpha, max atom move = 1 1.98267e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5155 | 7.5155 | 7.5155 | 0.0 | 89.54 Neigh | 0.23324 | 0.23324 | 0.23324 | 0.0 | 2.78 Comm | 0.10672 | 0.10672 | 0.10672 | 0.0 | 1.27 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.01 Other | | 0.5372 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321700 -312.61818 -312.61818 -34.467868 107.42021 -44.334451 -166.48937 -312.61818 0 321800 -312.61842 -312.61842 -2.7491077 -11.761603 2.6107897 0.90349064 -312.61842 0 321900 -312.61842 -312.61842 0.50517786 0.31107218 0.42077771 0.7836837 -312.61842 0 322000 -312.61842 -312.61842 0.16184445 0.24652385 -0.13817724 0.37718675 -312.61842 0 322100 -312.61842 -312.61842 0.033409558 -0.067858815 -0.01859521 0.1866827 -312.61842 0 322200 -312.61842 -312.61842 0.00022677435 0.00024802756 8.7782144e-05 0.00034451334 -312.61842 0 322300 -312.61842 -312.61842 1.2017959e-08 1.6138843e-06 2.5003913e-08 -1.6028344e-06 -312.61842 0 322400 -312.61842 -312.61842 1.6722984e-09 -7.2294147e-08 -6.737439e-08 1.4468543e-07 -312.61842 0 322415 -312.61842 -312.61842 -1.8730569e-08 1.7068164e-07 1.0778199e-07 -3.3465534e-07 -312.61842 0 Loop time of 11.9307 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.618176657 -312.618424901 -312.618424901 Force two-norm initial, final = 0.253154 4.77355e-10 Force max component initial, final = 0.202234 4.06511e-10 Final line search alpha, max atom move = 1 4.06511e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 90.33 Neigh | 0.23392 | 0.23392 | 0.23392 | 0.0 | 1.96 Comm | 0.2892 | 0.2892 | 0.2892 | 0.0 | 2.42 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.18 Other | | 0.6083 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 44 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 : 322415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322415 -312.65895 -312.65895 -52.561884 175.28388 -71.753328 -261.2162 -312.65895 0 322500 -312.65947 -312.65947 9.9009751 0.7675285 17.915208 11.020189 -312.65947 0 322600 -312.65948 -312.65948 -0.26476252 -0.34183634 -0.83818213 0.38573089 -312.65948 0 322700 -312.65948 -312.65948 -0.054564794 -0.12232101 0.17243802 -0.21381139 -312.65948 0 322798 -312.65948 -312.65948 0.0007574797 -0.0079241173 -0.019641672 0.029838228 -312.65948 0 Loop time of 6.59206 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.658950376 -312.659475381 -312.659475381 Force two-norm initial, final = 0.402034 4.62591e-05 Force max component initial, final = 0.317269 3.62435e-05 Final line search alpha, max atom move = 1 3.62435e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8974 | 5.8974 | 5.8974 | 0.0 | 89.46 Neigh | 0.20055 | 0.20055 | 0.20055 | 0.0 | 3.04 Comm | 0.18273 | 0.18273 | 0.18273 | 0.0 | 2.77 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.01 Other | | 0.3104 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 52 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 : 322798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322798 -312.71137 -312.71137 -79.200343 204.35023 -100.22486 -341.7264 -312.71137 0 322800 -312.71147 -312.71147 -51.920488 -88.369548 -55.228185 -12.16373 -312.71147 0 322900 -312.71227 -312.71227 -7.7172496 -7.0762259 -4.4709957 -11.604527 -312.71227 0 323000 -312.71229 -312.71229 -1.301386 0.68254658 -3.0454141 -1.5412904 -312.71229 0 323100 -312.71229 -312.71229 0.34758657 -0.52537359 1.3973528 0.17078054 -312.71229 0 323200 -312.71229 -312.71229 -0.079397706 0.048316615 -0.14172621 -0.14478352 -312.71229 0 323300 -312.71229 -312.71229 -0.019847649 -0.052153119 -0.01543153 0.0080417032 -312.71229 0 323392 -312.71229 -312.71229 0.0010392402 0.00083401905 0.0018618119 0.00042188955 -312.71229 0 Loop time of 10.2407 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.711374967 -312.712292133 -312.712292133 Force two-norm initial, final = 0.512592 3.52045e-06 Force max component initial, final = 0.41502 2.26107e-06 Final line search alpha, max atom move = 1 2.26107e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0259 | 9.0259 | 9.0259 | 0.0 | 88.14 Neigh | 0.37561 | 0.37561 | 0.37561 | 0.0 | 3.67 Comm | 0.21164 | 0.21164 | 0.21164 | 0.0 | 2.07 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.03795 | 0.03795 | 0.03795 | 0.0 | 0.37 Other | | 0.5895 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 323392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323392 -312.7733 -312.7733 -90.109233 250.36972 -122.94173 -397.75569 -312.7733 0 323400 -312.77415 -312.77415 -3.2546005 8.8759693 -47.570052 28.930281 -312.77415 0 323500 -312.77457 -312.77457 -2.2446408 -4.3440539 -1.8093073 -0.58056116 -312.77457 0 323600 -312.77457 -312.77457 -0.47675342 1.3114921 -0.35489289 -2.3868595 -312.77457 0 323700 -312.77457 -312.77457 0.80067765 0.750506 0.6796095 0.97191747 -312.77457 0 323800 -312.77457 -312.77457 -0.0051358304 -0.0028401425 0.032926251 -0.0454936 -312.77457 0 323876 -312.77457 -312.77457 0.0021576878 -0.0014976051 0.0073472037 0.00062346487 -312.77457 0 Loop time of 8.15165 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.773297434 -312.774572618 -312.774572618 Force two-norm initial, final = 0.606174 9.32601e-06 Force max component initial, final = 0.483006 8.92178e-06 Final line search alpha, max atom move = 1 8.92178e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2677 | 7.2677 | 7.2677 | 0.0 | 89.16 Neigh | 0.24311 | 0.24311 | 0.24311 | 0.0 | 2.98 Comm | 0.18277 | 0.18277 | 0.18277 | 0.0 | 2.24 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.01 Other | | 0.4569 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323876 -312.84008 -312.84008 -81.118333 316.51137 -137.94709 -421.91928 -312.84008 0 323900 -312.84145 -312.84145 -63.028155 -32.16319 -164.85199 7.9307127 -312.84145 0 324000 -312.84162 -312.84162 0.81546367 -5.3885574 2.0588802 5.7760683 -312.84162 0 324100 -312.84162 -312.84162 -0.98008401 -1.6790841 1.0961656 -2.3573336 -312.84162 0 324200 -312.84163 -312.84163 0.21863002 0.74582529 -0.21092655 0.12099132 -312.84163 0 324300 -312.84163 -312.84163 0.019709454 0.073941204 0.41897625 -0.43378909 -312.84163 0 324400 -312.84163 -312.84163 0.079572974 0.07571277 0.029067915 0.13393824 -312.84163 0 324500 -312.84163 -312.84163 -0.033632482 -0.014551864 -0.038507151 -0.047838429 -312.84163 0 324600 -312.84163 -312.84163 0.00030225548 0.00033189333 0.00024507825 0.00032979486 -312.84163 0 324624 -312.84163 -312.84163 1.3058265e-05 -0.00018941814 -0.00022841305 0.00045700598 -312.84163 0 Loop time of 12.7317 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.840076596 -312.841626803 -312.841626803 Force two-norm initial, final = 0.678586 7.53388e-07 Force max component initial, final = 0.512277 5.5494e-07 Final line search alpha, max atom move = 1 5.5494e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.388 | 11.388 | 11.388 | 0.0 | 89.45 Neigh | 0.41741 | 0.41741 | 0.41741 | 0.0 | 3.28 Comm | 0.33809 | 0.33809 | 0.33809 | 0.0 | 2.66 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.17 Other | | 0.566 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 76 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 : 324624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324624 -312.90772 -312.90772 -54.777738 371.87305 -123.92341 -412.28286 -312.90772 0 324700 -312.90914 -312.90914 12.289253 6.936 21.781883 8.1498754 -312.90914 0 324800 -312.9092 -312.9092 2.2723523 8.3699026 2.4422266 -3.9950723 -312.9092 0 324900 -312.90921 -312.90921 1.4006993 1.7528159 1.1275306 1.3217514 -312.90921 0 325000 -312.90921 -312.90921 -0.33482703 -0.30833157 -1.1405115 0.444362 -312.90921 0 325100 -312.90921 -312.90921 0.32252624 0.072827166 -0.27454863 1.1693002 -312.90921 0 325200 -312.90921 -312.90921 -0.72613694 -0.81389229 -0.79492957 -0.56958896 -312.90921 0 325300 -312.90921 -312.90921 0.13998836 0.13710466 0.12379813 0.15906231 -312.90921 0 325400 -312.90921 -312.90921 0.0051533337 -0.017017361 0.038808242 -0.0063308791 -312.90921 0 325500 -312.90921 -312.90921 8.5437097e-05 2.8570805e-05 0.00010875861 0.00011898188 -312.90921 0 325579 -312.90921 -312.90921 4.2307523e-06 5.3880484e-06 4.2806411e-06 3.0235673e-06 -312.90921 0 Loop time of 16.3855 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.907722856 -312.909210919 -312.909210919 Force two-norm initial, final = 0.706062 9.18344e-09 Force max component initial, final = 0.500495 6.53796e-09 Final line search alpha, max atom move = 1 6.53796e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.267 | 14.267 | 14.267 | 0.0 | 87.07 Neigh | 0.65604 | 0.65604 | 0.65604 | 0.0 | 4.00 Comm | 0.35234 | 0.35234 | 0.35234 | 0.0 | 2.15 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.108 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 325579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325579 -312.9695 -312.9695 -74.0317 322.31034 -164.68988 -379.71556 -312.9695 0 325600 -312.97057 -312.97057 -18.493402 10.197143 -5.5376682 -60.139682 -312.97057 0 325700 -312.97078 -312.97078 -7.6675993 -2.151912 -14.423916 -6.4269697 -312.97078 0 325800 -312.97079 -312.97079 -0.2393577 -0.30137204 -0.33478304 -0.08191801 -312.97079 0 325900 -312.97079 -312.97079 -0.029162057 -0.0061011803 0.02699225 -0.10837724 -312.97079 0 325967 -312.97079 -312.97079 -0.00015038615 0.0018992738 -0.0025029605 0.00015252826 -312.97079 0 Loop time of 6.83813 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.969498913 -312.970786969 -312.970786969 Force two-norm initial, final = 0.651205 5.68998e-06 Force max component initial, final = 0.460902 3.03835e-06 Final line search alpha, max atom move = 1 3.03835e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9085 | 5.9085 | 5.9085 | 0.0 | 86.40 Neigh | 0.49758 | 0.49758 | 0.49758 | 0.0 | 7.28 Comm | 0.16012 | 0.16012 | 0.16012 | 0.0 | 2.34 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.01 Other | | 0.271 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 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 : 325967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325967 -313.01819 -313.01819 -124.70063 212.82728 -181.55771 -405.37148 -313.01819 0 326000 -313.01913 -313.01913 -51.048127 -26.902424 -66.168785 -60.073173 -313.01913 0 326100 -313.01926 -313.01926 1.0495486 2.7247673 1.371248 -0.94736965 -313.01926 0 326200 -313.01927 -313.01927 1.9124922 2.9833665 1.5882284 1.1658818 -313.01927 0 326300 -313.01927 -313.01927 0.016562122 1.0421433 -0.55901377 -0.43344318 -313.01927 0 326400 -313.01927 -313.01927 -0.16432205 -0.18024805 -0.080771602 -0.23194649 -313.01927 0 326446 -313.01927 -313.01927 -0.0032483349 -0.0028055617 -0.0027085932 -0.0042308499 -313.01927 0 Loop time of 8.38571 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.01819029 -313.019267954 -313.019267954 Force two-norm initial, final = 0.608756 1.43116e-05 Force max component initial, final = 0.491988 5.13528e-06 Final line search alpha, max atom move = 1 5.13528e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.26 | 7.26 | 7.26 | 0.0 | 86.58 Neigh | 0.4447 | 0.4447 | 0.4447 | 0.0 | 5.30 Comm | 0.14109 | 0.14109 | 0.14109 | 0.0 | 1.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.26 Other | | 0.5184 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 326446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326446 -313.04812 -313.04812 -7.9268501 270.68448 -144.70709 -149.75795 -313.04812 0 326500 -313.04842 -313.04842 -10.894689 -6.1385442 -17.896584 -8.6489401 -313.04842 0 326600 -313.04844 -313.04844 -2.7468797 -6.1594994 -2.1123394 0.031199753 -313.04844 0 326700 -313.04844 -313.04844 -0.34222597 -1.7456715 0.26618754 0.45280602 -313.04844 0 326800 -313.04844 -313.04844 0.032791698 -0.080312813 -0.19211773 0.37080564 -313.04844 0 326900 -313.04844 -313.04844 0.0060288504 0.026499837 0.019363721 -0.027777007 -313.04844 0 327000 -313.04844 -313.04844 -0.022359701 -0.018327898 -0.020913364 -0.02783784 -313.04844 0 327010 -313.04844 -313.04844 0.064765117 0.048157323 0.079449423 0.066688605 -313.04844 0 Loop time of 9.73481 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.048124688 -313.048440316 -313.048440316 Force two-norm initial, final = 0.419475 0.000144965 Force max component initial, final = 0.328465 9.64244e-05 Final line search alpha, max atom move = 1 9.64244e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5527 | 8.5527 | 8.5527 | 0.0 | 87.86 Neigh | 0.40218 | 0.40218 | 0.40218 | 0.0 | 4.13 Comm | 0.13683 | 0.13683 | 0.13683 | 0.0 | 1.41 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.01 Other | | 0.6417 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327010 -313.0531 -313.0531 -19.000742 173.70351 -130.4644 -100.24134 -313.0531 0 327100 -313.05319 -313.05319 -5.989531 -7.128712 -6.5500824 -4.2897986 -313.05319 0 327200 -313.0532 -313.0532 -2.1907436 -1.0388226 -3.0624869 -2.4709213 -313.0532 0 327300 -313.0532 -313.0532 -0.064579329 0.42177283 -0.57441082 -0.041099996 -313.0532 0 327400 -313.0532 -313.0532 -0.29535861 -0.43694813 -0.18346011 -0.26566759 -313.0532 0 327500 -313.0532 -313.0532 -0.044360448 -0.12118752 -0.045504533 0.033610712 -313.0532 0 327600 -313.0532 -313.0532 0.028883538 0.024767721 0.038375707 0.023507186 -313.0532 0 327700 -313.0532 -313.0532 -0.0017414524 -0.0028324209 -0.0090060017 0.0066140655 -313.0532 0 327800 -313.0532 -313.0532 0.00017170806 0.00019425607 0.00015436845 0.00016649966 -313.0532 0 327837 -313.0532 -313.0532 -1.9937655e-06 -4.2273176e-06 -7.2571554e-06 5.5031764e-06 -313.0532 0 Loop time of 13.7934 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.053095807 -313.053199991 -313.053199991 Force two-norm initial, final = 0.291172 1.25366e-08 Force max component initial, final = 0.210779 8.80713e-09 Final line search alpha, max atom move = 1 8.80713e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.681 | 12.681 | 12.681 | 0.0 | 91.93 Neigh | 0.16268 | 0.16268 | 0.16268 | 0.0 | 1.18 Comm | 0.16318 | 0.16318 | 0.16318 | 0.0 | 1.18 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0017223 | 0.0017223 | 0.0017223 | 0.0 | 0.01 Other | | 0.7848 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 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 : 327837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327837 -313.02963 -313.02963 29.178193 67.733996 -124.05904 143.85963 -313.02963 0 327900 -313.02982 -313.02982 -4.3384466 -5.5354784 1.2296662 -8.7095276 -313.02982 0 328000 -313.02983 -313.02983 -1.086711 2.3175637 -5.3293569 -0.24833988 -313.02983 0 328100 -313.02983 -313.02983 -1.5332183 -0.84106277 -1.610955 -2.1476371 -313.02983 0 328200 -313.02983 -313.02983 0.073550528 -0.055347776 0.18376305 0.092236314 -313.02983 0 328300 -313.02983 -313.02983 0.13349427 0.2323325 0.040373458 0.12777687 -313.02983 0 328400 -313.02983 -313.02983 0.025038639 0.023354573 0.030127312 0.021634032 -313.02983 0 328477 -313.02983 -313.02983 0.0014180561 0.012250979 -0.0094604359 0.0014636256 -313.02983 0 Loop time of 10.6999 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.029632074 -313.029832735 -313.029832735 Force two-norm initial, final = 0.250791 3.32735e-05 Force max component initial, final = 0.174561 1.48652e-05 Final line search alpha, max atom move = 1 1.48652e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8793 | 9.8793 | 9.8793 | 0.0 | 92.33 Neigh | 0.056668 | 0.056668 | 0.056668 | 0.0 | 0.53 Comm | 0.12436 | 0.12436 | 0.12436 | 0.0 | 1.16 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.017539 | 0.017539 | 0.017539 | 0.0 | 0.16 Other | | 0.6218 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 328477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328477 -312.97728 -312.97728 79.007036 -24.751853 -93.728393 355.50135 -312.97728 0 328500 -312.97823 -312.97823 -21.159857 -31.150131 -12.576823 -19.752616 -312.97823 0 328600 -312.97839 -312.97839 -2.677062 -6.025944 4.168637 -6.1738789 -312.97839 0 328700 -312.9784 -312.9784 -0.10698565 -0.20531788 -0.67649462 0.56085556 -312.9784 0 328800 -312.9784 -312.9784 0.16715913 0.09092076 -0.63108139 1.041638 -312.9784 0 328900 -312.9784 -312.9784 0.016900269 0.032027661 0.050865289 -0.032192142 -312.9784 0 329000 -312.9784 -312.9784 0.00076945222 0.0021259232 0.0012913134 -0.00110888 -312.9784 0 329100 -312.9784 -312.9784 0.00024685242 0.00049004056 5.4362413e-05 0.00019615429 -312.9784 0 329200 -312.9784 -312.9784 1.8571559e-06 9.1274102e-06 8.5554413e-06 -1.2111384e-05 -312.9784 0 329262 -312.9784 -312.9784 9.318722e-09 -6.1615496e-09 4.1198369e-11 3.4076517e-08 -312.9784 0 Loop time of 13.3073 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 = -312.977278335 -312.978398245 -312.978398245 Force two-norm initial, final = 0.462027 4.44685e-11 Force max component initial, final = 0.431387 4.13456e-11 Final line search alpha, max atom move = 1 4.13456e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 92.94 Neigh | 0.26011 | 0.26011 | 0.26011 | 0.0 | 1.95 Comm | 0.11855 | 0.11855 | 0.11855 | 0.0 | 0.89 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 0.01 Other | | 0.5591 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 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 : 329262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329262 -312.90105 -312.90105 109.85772 -92.059657 -60.469093 482.10192 -312.90105 0 329300 -312.9028 -312.9028 54.005537 8.3380132 57.475584 96.203014 -312.9028 0 329400 -312.90296 -312.90296 -1.1141078 3.7130583 -5.637324 -1.4180579 -312.90296 0 329500 -312.90296 -312.90296 0.27405116 0.73742064 0.75771918 -0.67298635 -312.90296 0 329600 -312.90297 -312.90297 -0.40352127 -1.4734464 0.04026533 0.22261727 -312.90297 0 329700 -312.90297 -312.90297 -0.020689875 -0.025017025 -0.046256409 0.0092038084 -312.90297 0 329740 -312.90297 -312.90297 -0.020899346 -0.031166647 -0.028427167 -0.0031042236 -312.90297 0 Loop time of 8.37474 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.901049388 -312.902965571 -312.902965571 Force two-norm initial, final = 0.62447 5.37483e-05 Force max component initial, final = 0.585098 3.7838e-05 Final line search alpha, max atom move = 1 3.7838e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3244 | 7.3244 | 7.3244 | 0.0 | 87.46 Neigh | 0.43056 | 0.43056 | 0.43056 | 0.0 | 5.14 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 1.73 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.021367 | 0.021367 | 0.021367 | 0.0 | 0.26 Other | | 0.4532 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 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 : 329740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329740 -312.80776 -312.80776 185.34668 -107.58214 21.929585 641.6926 -312.80776 0 329800 -312.81075 -312.81075 49.589346 39.586321 115.66707 -6.4853533 -312.81075 0 329900 -312.81082 -312.81082 0.9257209 1.6069819 0.97246936 0.19771144 -312.81082 0 330000 -312.81082 -312.81082 -0.79380894 -0.87927004 -1.2066671 -0.29548964 -312.81082 0 330100 -312.81082 -312.81082 0.090575624 -0.26085011 -0.84090793 1.3734849 -312.81082 0 330200 -312.81082 -312.81082 0.051193935 0.085326593 -0.055430827 0.12368604 -312.81082 0 330300 -312.81082 -312.81082 -0.042992821 -0.026531632 -0.067634842 -0.034811989 -312.81082 0 330318 -312.81082 -312.81082 0.014051866 -0.04585315 0.017079177 0.07092957 -312.81082 0 Loop time of 9.86509 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.807760639 -312.810818064 -312.810818064 Force two-norm initial, final = 0.820383 0.000114421 Force max component initial, final = 0.778947 8.60916e-05 Final line search alpha, max atom move = 1 8.60916e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6951 | 8.6951 | 8.6951 | 0.0 | 88.14 Neigh | 0.38799 | 0.38799 | 0.38799 | 0.0 | 3.93 Comm | 0.23039 | 0.23039 | 0.23039 | 0.0 | 2.34 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.01 Other | | 0.5502 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 330318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330318 -312.70417 -312.70417 159.832 -213.93992 -19.067367 712.50329 -312.70417 0 330400 -312.70778 -312.70778 5.5498679 67.397511 -39.285823 -11.462084 -312.70778 0 330500 -312.70784 -312.70784 -0.13904858 -0.83949817 0.220628 0.20172444 -312.70784 0 330600 -312.70784 -312.70784 -0.13561404 -0.32981756 -0.32727116 0.2502466 -312.70784 0 330700 -312.70784 -312.70784 -0.075139976 -0.076872833 -0.037372298 -0.1111748 -312.70784 0 330800 -312.70784 -312.70784 -0.04376369 -0.083392645 -0.020169553 -0.027728872 -312.70784 0 330900 -312.70784 -312.70784 -0.077594356 -0.04303359 -0.11375573 -0.075993747 -312.70784 0 331000 -312.70784 -312.70784 -0.036619396 0.004589209 -0.13944774 0.025000349 -312.70784 0 331100 -312.70784 -312.70784 0.002812889 0.0011480644 0.0045777018 0.0027129007 -312.70784 0 331200 -312.70784 -312.70784 -9.4126678e-06 1.7447527e-05 2.7932066e-06 -4.8478737e-05 -312.70784 0 331213 -312.70784 -312.70784 4.2937676e-06 1.4121826e-06 5.9637537e-06 5.5053665e-06 -312.70784 0 Loop time of 15.1512 on 1 procs for 895 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 = -312.70416622 -312.707843128 -312.707843128 Force two-norm initial, final = 0.935699 4.59258e-08 Force max component initial, final = 0.865131 9.00437e-09 Final line search alpha, max atom move = 1 9.00437e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.716 | 13.716 | 13.716 | 0.0 | 90.53 Neigh | 0.35334 | 0.35334 | 0.35334 | 0.0 | 2.33 Comm | 0.39763 | 0.39763 | 0.39763 | 0.0 | 2.62 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.04257 | 0.04257 | 0.04257 | 0.0 | 0.28 Other | | 0.6412 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331213 -312.5964 -312.5964 126.83129 -298.00894 -38.345591 716.84841 -312.5964 0 331300 -312.60011 -312.60011 57.962062 58.575405 -2.7172054 118.02799 -312.60011 0 331400 -312.60017 -312.60017 -0.31604101 -0.65445975 -0.29092765 -0.002735617 -312.60017 0 331500 -312.60017 -312.60017 -0.2501089 -0.12698904 -0.6894145 0.066076834 -312.60017 0 331600 -312.60017 -312.60017 -0.0062716417 -0.086352876 -0.032860092 0.10039804 -312.60017 0 331682 -312.60017 -312.60017 0.00012883973 0.00019154574 7.2327546e-05 0.00012264591 -312.60017 0 Loop time of 8.15197 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.596399982 -312.600169036 -312.600169036 Force two-norm initial, final = 0.976563 5.09825e-07 Force max component initial, final = 0.870614 2.32741e-07 Final line search alpha, max atom move = 1 2.32741e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1326 | 7.1326 | 7.1326 | 0.0 | 87.50 Neigh | 0.42216 | 0.42216 | 0.42216 | 0.0 | 5.18 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 1.77 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.01 Other | | 0.4518 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 331682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331682 -312.48998 -312.48998 127.08789 -307.54265 -27.061941 715.86825 -312.48998 0 331700 -312.49314 -312.49314 -188.61408 -299.73329 -4.1315461 -261.97742 -312.49314 0 331800 -312.49362 -312.49362 -16.148825 -13.471762 -18.581629 -16.393085 -312.49362 0 331900 -312.49363 -312.49363 -0.41728359 0.12609252 -1.0719371 -0.3060062 -312.49363 0 332000 -312.49363 -312.49363 -0.023613883 -0.045461101 -0.27261317 0.24723262 -312.49363 0 332100 -312.49363 -312.49363 -0.065563037 -0.048949265 -0.091066511 -0.056673335 -312.49363 0 332200 -312.49363 -312.49363 -0.013566269 -0.024945465 0.0029819318 -0.018735275 -312.49363 0 332232 -312.49363 -312.49363 -0.0014116711 -0.0015339648 0.00085573102 -0.0035567794 -312.49363 0 Loop time of 9.52301 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.489980498 -312.49362619 -312.49362619 Force two-norm initial, final = 0.978643 4.86426e-06 Force max component initial, final = 0.869598 4.31973e-06 Final line search alpha, max atom move = 1 4.31973e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2481 | 8.2481 | 8.2481 | 0.0 | 86.61 Neigh | 0.44437 | 0.44437 | 0.44437 | 0.0 | 4.67 Comm | 0.1732 | 0.1732 | 0.1732 | 0.0 | 1.82 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.656 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 332232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332232 -312.3906 -312.3906 159.81712 -242.59942 11.133197 710.91758 -312.3906 0 332300 -312.39402 -312.39402 -15.263385 21.242967 -22.115012 -44.918111 -312.39402 0 332400 -312.39415 -312.39415 -1.6141739 -1.5168363 -0.10887574 -3.2168096 -312.39415 0 332500 -312.39416 -312.39416 -0.97084681 -2.2178964 -0.63765498 -0.056989034 -312.39416 0 332600 -312.39416 -312.39416 -0.058374961 0.10393704 -0.34820814 0.069146225 -312.39416 0 332700 -312.39416 -312.39416 -0.0067954497 -0.0024188164 -0.0070659233 -0.010901609 -312.39416 0 332716 -312.39416 -312.39416 0.0083093255 0.016961845 0.0019629073 0.0060032244 -312.39416 0 Loop time of 8.57099 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.390599037 -312.394158953 -312.394158953 Force two-norm initial, final = 0.942474 2.58023e-05 Force max component initial, final = 0.863762 2.0619e-05 Final line search alpha, max atom move = 1 2.0619e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3826 | 7.3826 | 7.3826 | 0.0 | 86.14 Neigh | 0.54542 | 0.54542 | 0.54542 | 0.0 | 6.36 Comm | 0.20856 | 0.20856 | 0.20856 | 0.0 | 2.43 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.021375 | 0.021375 | 0.021375 | 0.0 | 0.25 Other | | 0.4128 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 115 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 : 332716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332716 -312.30443 -312.30443 169.89938 -197.37287 45.622744 661.44828 -312.30443 0 332800 -312.30719 -312.30719 -1.5479105 5.2932309 14.21684 -24.153803 -312.30719 0 332900 -312.30722 -312.30722 0.4055419 0.51934406 0.58812846 0.10915319 -312.30722 0 333000 -312.30722 -312.30722 -0.036796719 -0.06708963 -0.06109228 0.017791754 -312.30722 0 333100 -312.30722 -312.30722 0.027759001 0.045794527 0.015909226 0.021573248 -312.30722 0 333136 -312.30722 -312.30722 -0.00050222315 0.028228545 -0.021638456 -0.0080967589 -312.30722 0 Loop time of 7.38344 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.304427795 -312.307217546 -312.307217546 Force two-norm initial, final = 0.866562 4.70636e-05 Force max component initial, final = 0.803907 3.43236e-05 Final line search alpha, max atom move = 1 3.43236e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4184 | 6.4184 | 6.4184 | 0.0 | 86.93 Neigh | 0.36678 | 0.36678 | 0.36678 | 0.0 | 4.97 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 1.70 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.017161 | 0.017161 | 0.017161 | 0.0 | 0.23 Other | | 0.4554 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 83 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 : 333136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333136 -312.23322 -312.23322 163.43745 -160.42313 48.254955 602.48051 -312.23322 0 333200 -312.23525 -312.23525 3.8594942 1.2075592 0.60986612 9.7610573 -312.23525 0 333300 -312.23531 -312.23531 4.0437056 7.8823375 0.98407551 3.2647036 -312.23531 0 333400 -312.23531 -312.23531 -0.95300466 -1.1592681 -0.11257379 -1.5871721 -312.23531 0 333500 -312.23531 -312.23531 -0.0042550009 -0.12741286 -0.018267768 0.13291562 -312.23531 0 333600 -312.23531 -312.23531 -0.22671889 -0.32069538 0.28731879 -0.64678008 -312.23531 0 333700 -312.23531 -312.23531 -0.014349217 -0.012538365 0.02223897 -0.052748256 -312.23531 0 333737 -312.23531 -312.23531 -0.0013493388 0.066153553 -0.011593333 -0.058608236 -312.23531 0 Loop time of 10.1968 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.23322473 -312.235310384 -312.235310384 Force two-norm initial, final = 0.780895 0.000112062 Force max component initial, final = 0.73245 8.04554e-05 Final line search alpha, max atom move = 1 8.04554e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0277 | 9.0277 | 9.0277 | 0.0 | 88.53 Neigh | 0.32518 | 0.32518 | 0.32518 | 0.0 | 3.19 Comm | 0.29235 | 0.29235 | 0.29235 | 0.0 | 2.87 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.01 Other | | 0.5501 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 60 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 : 333737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333737 -312.17858 -312.17858 74.472702 -157.49207 -2.3896573 383.29983 -312.17858 0 333800 -312.17956 -312.17956 -10.268722 -6.5369482 -19.629072 -4.6401454 -312.17956 0 333900 -312.17959 -312.17959 2.9925308 2.5691136 3.5925177 2.815961 -312.17959 0 334000 -312.17959 -312.17959 0.11275335 0.14547326 0.14745844 0.045328347 -312.17959 0 334100 -312.17959 -312.17959 0.02083528 0.019305077 0.02081385 0.022386912 -312.17959 0 334200 -312.17959 -312.17959 3.0334848e-06 -9.0735506e-05 0.00042814341 -0.00032830745 -312.17959 0 334300 -312.17959 -312.17959 8.3977597e-07 -2.417898e-06 -1.3369691e-06 6.274195e-06 -312.17959 0 334397 -312.17959 -312.17959 3.66231e-08 4.7771358e-08 3.8275866e-08 2.3822075e-08 -312.17959 0 Loop time of 11.0577 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.178579329 -312.179590993 -312.179590993 Force two-norm initial, final = 0.520497 9.9169e-11 Force max component initial, final = 0.466107 5.81054e-11 Final line search alpha, max atom move = 1 5.81054e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.083 | 10.083 | 10.083 | 0.0 | 91.18 Neigh | 0.23802 | 0.23802 | 0.23802 | 0.0 | 2.15 Comm | 0.30278 | 0.30278 | 0.30278 | 0.0 | 2.74 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.01 Other | | 0.4325 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334397 -312.14152 -312.14152 23.264644 -148.07573 -9.502793 227.37245 -312.14152 0 334400 -312.14162 -312.14162 -78.28318 35.61669 -283.83131 13.365083 -312.14162 0 334500 -312.14194 -312.14194 -3.8376164 -7.744047 -1.8296857 -1.9391166 -312.14194 0 334600 -312.14194 -312.14194 -0.0168396 1.5755059 -1.1094033 -0.51662141 -312.14194 0 334700 -312.14194 -312.14194 -0.042274336 0.023133794 -0.4328822 0.2829254 -312.14194 0 334800 -312.14194 -312.14194 0.027993241 0.01912035 0.052532397 0.012326977 -312.14194 0 334900 -312.14194 -312.14194 0.00036682363 0.00051329377 0.00025585123 0.00033132588 -312.14194 0 335000 -312.14194 -312.14194 0.00012279212 0.00018846244 7.7723517e-05 0.0001021904 -312.14194 0 335100 -312.14194 -312.14194 1.1711697e-06 1.2713339e-06 1.8351279e-06 4.070473e-07 -312.14194 0 335200 -312.14194 -312.14194 6.5929187e-08 9.4683006e-08 6.1952133e-08 4.1152422e-08 -312.14194 0 335255 -312.14194 -312.14194 -5.0239009e-09 -2.9105892e-10 -6.5481706e-09 -8.2324731e-09 -312.14194 0 Loop time of 14.1411 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.14152219 -312.141937186 -312.141937186 Force two-norm initial, final = 0.341037 1.28905e-11 Force max component initial, final = 0.276529 1.00116e-11 Final line search alpha, max atom move = 1 1.00116e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.66 | 12.66 | 12.66 | 0.0 | 89.53 Neigh | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.73 Comm | 0.47125 | 0.47125 | 0.47125 | 0.0 | 3.33 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.01 Other | | 0.9051 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 335255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335255 -312.12351 -312.12351 10.568407 -73.920334 4.9660587 100.6595 -312.12351 0 335300 -312.1236 -312.1236 -0.27659276 -0.6358852 -0.26904103 0.07514795 -312.1236 0 335400 -312.1236 -312.1236 -0.31187544 0.0028550567 -0.55168137 -0.3868 -312.1236 0 335500 -312.1236 -312.1236 -0.0029183833 -0.0036207589 -0.0060494781 0.00091508701 -312.1236 0 335600 -312.1236 -312.1236 -0.00028199173 -0.001050239 3.0848385e-05 0.00017341541 -312.1236 0 335681 -312.1236 -312.1236 9.5303365e-06 -1.5978172e-06 -1.7429791e-06 3.1931806e-05 -312.1236 0 Loop time of 7.03876 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.123505625 -312.123601366 -312.123601366 Force two-norm initial, final = 0.158021 4.72656e-08 Force max component initial, final = 0.122428 3.88362e-08 Final line search alpha, max atom move = 1 3.88362e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3782 | 6.3782 | 6.3782 | 0.0 | 90.62 Neigh | 0.067447 | 0.067447 | 0.067447 | 0.0 | 0.96 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 1.48 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.01 Other | | 0.4876 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335681 -312.12385 -312.12385 -26.7937 -41.756412 -2.8335641 -35.791122 -312.12385 0 335700 -312.12387 -312.12387 0.66308325 1.3932587 1.5945391 -0.99854806 -312.12387 0 335800 -312.12388 -312.12388 0.094628199 0.55383371 -2.698849 2.4288999 -312.12388 0 335900 -312.12388 -312.12388 0.1623987 0.62478863 -0.2836402 0.14604767 -312.12388 0 336000 -312.12388 -312.12388 0.00092090698 0.001338603 -0.0001963307 0.0016204487 -312.12388 0 336046 -312.12388 -312.12388 0.00056374273 0.0006932147 0.00069862514 0.00029938834 -312.12388 0 Loop time of 5.94191 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.123851287 -312.123877231 -312.123877231 Force two-norm initial, final = 0.0688966 2.08568e-06 Force max component initial, final = 0.0507878 8.49688e-07 Final line search alpha, max atom move = 1 8.49688e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5675 | 5.5675 | 5.5675 | 0.0 | 93.70 Neigh | 0.043675 | 0.043675 | 0.043675 | 0.0 | 0.74 Comm | 0.060194 | 0.060194 | 0.060194 | 0.0 | 1.01 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.01 Other | | 0.2697 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 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 : 336046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336046 -312.14309 -312.14309 -91.817585 -18.057113 -14.196438 -243.1992 -312.14309 0 336100 -312.14332 -312.14332 -1.1026769 5.7836979 4.5642717 -13.656 -312.14332 0 336200 -312.14335 -312.14335 0.79407974 -0.61114438 0.45486157 2.538522 -312.14335 0 336300 -312.14336 -312.14336 1.9586169 2.029545 2.1833749 1.6629308 -312.14336 0 336400 -312.14336 -312.14336 -0.0048098235 -0.026554994 -0.0019129743 0.014038498 -312.14336 0 336500 -312.14336 -312.14336 0.094549958 0.1636286 0.1064036 0.01361767 -312.14336 0 336600 -312.14336 -312.14336 0.0050179161 -0.0034721552 0.0022281539 0.01629775 -312.14336 0 336700 -312.14336 -312.14336 0.0022099114 0.017692874 0.011113724 -0.022176863 -312.14336 0 336800 -312.14336 -312.14336 0.00032702986 0.00045750831 0.00039052473 0.00013305654 -312.14336 0 336900 -312.14336 -312.14336 -7.1441983e-09 -1.2250223e-08 -7.259452e-09 -1.9229199e-09 -312.14336 0 336910 -312.14336 -312.14336 1.0887722e-07 6.0724737e-08 -7.9443227e-09 2.7385124e-07 -312.14336 0 Loop time of 14.4508 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.143091162 -312.143356318 -312.143356318 Force two-norm initial, final = 0.302493 3.45753e-10 Force max component initial, final = 0.295789 3.33064e-10 Final line search alpha, max atom move = 1 3.33064e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.23 | 13.23 | 13.23 | 0.0 | 91.55 Neigh | 0.29212 | 0.29212 | 0.29212 | 0.0 | 2.02 Comm | 0.28183 | 0.28183 | 0.28183 | 0.0 | 1.95 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.018063 | 0.018063 | 0.018063 | 0.0 | 0.12 Other | | 0.6282 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 336910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336910 -312.18253 -312.18253 -92.243494 86.92837 -28.38875 -335.2701 -312.18253 0 337000 -312.18316 -312.18316 0.88626543 4.7755164 2.1866212 -4.3033413 -312.18316 0 337100 -312.18318 -312.18318 -1.2308379 -0.84429365 -2.2337242 -0.61449574 -312.18318 0 337200 -312.18318 -312.18318 -0.24867416 -0.84511764 -1.3062227 1.4053178 -312.18318 0 337300 -312.18318 -312.18318 -0.39271367 -0.53440383 -0.67698119 0.033244022 -312.18318 0 337400 -312.18318 -312.18318 -0.14793888 -0.13396558 -0.12901382 -0.18083724 -312.18318 0 337500 -312.18318 -312.18318 -0.047490369 -0.055526311 -0.050217018 -0.036727779 -312.18318 0 337600 -312.18318 -312.18318 0.0013152521 -0.0030209212 -0.0048328077 0.011799485 -312.18318 0 337700 -312.18318 -312.18318 -1.3548782e-06 -2.4126251e-06 -1.9550417e-06 3.0303217e-07 -312.18318 0 337706 -312.18318 -312.18318 -2.0349452e-07 -1.1992986e-06 -3.4811789e-06 4.0699939e-06 -312.18318 0 Loop time of 13.3586 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.182526459 -312.183182305 -312.183182305 Force two-norm initial, final = 0.432805 6.93527e-09 Force max component initial, final = 0.407712 4.94953e-09 Final line search alpha, max atom move = 1 4.94953e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 89.15 Neigh | 0.25125 | 0.25125 | 0.25125 | 0.0 | 1.88 Comm | 0.29395 | 0.29395 | 0.29395 | 0.0 | 2.20 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.01796 | 0.01796 | 0.01796 | 0.0 | 0.13 Other | | 0.8857 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 337706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337706 -312.24047 -312.24047 -129.64893 141.63859 -39.696623 -490.88877 -312.24047 0 337800 -312.24187 -312.24187 3.5579787 5.804937 4.3344192 0.53457997 -312.24187 0 337900 -312.2419 -312.2419 -1.8171844 -6.5341074 -2.1789991 3.2615531 -312.2419 0 338000 -312.2419 -312.2419 -0.010242091 -0.092635171 -0.06133643 0.12324533 -312.2419 0 338100 -312.2419 -312.2419 -0.014398827 -0.023516755 -0.0073075801 -0.012372144 -312.2419 0 338200 -312.2419 -312.2419 8.1578594e-06 -3.5181602e-05 -1.2789749e-05 7.2444929e-05 -312.2419 0 338222 -312.2419 -312.2419 -1.8942492e-06 -2.0195566e-06 -1.8443946e-06 -1.8187962e-06 -312.2419 0 Loop time of 8.86861 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.240467389 -312.241897095 -312.241897095 Force two-norm initial, final = 0.638014 7.3769e-09 Force max component initial, final = 0.596865 2.4547e-09 Final line search alpha, max atom move = 1 2.4547e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0207 | 8.0207 | 8.0207 | 0.0 | 90.44 Neigh | 0.3157 | 0.3157 | 0.3157 | 0.0 | 3.56 Comm | 0.1454 | 0.1454 | 0.1454 | 0.0 | 1.64 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.01 Other | | 0.3855 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338222 -312.31558 -312.31558 -110.53036 184.04672 -16.090441 -499.54735 -312.31558 0 338300 -312.3173 -312.3173 -12.285764 -24.059488 3.2515942 -16.049398 -312.3173 0 338400 -312.31735 -312.31735 -2.7066581 1.9620925 -2.6855558 -7.396511 -312.31735 0 338500 -312.31736 -312.31736 -0.18354945 1.0097503 -0.49050312 -1.0698955 -312.31736 0 338600 -312.31736 -312.31736 0.00043348779 0.0010007384 0.00078402241 -0.00048429742 -312.31736 0 338700 -312.31736 -312.31736 0.00059112314 -0.0003472601 0.0015671591 0.00055347046 -312.31736 0 338800 -312.31736 -312.31736 2.0562601e-06 1.0119773e-06 1.4583568e-06 3.6984463e-06 -312.31736 0 338817 -312.31736 -312.31736 -3.2879317e-08 4.3345857e-07 5.7942695e-08 -5.9003922e-07 -312.31736 0 Loop time of 10.325 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.315581035 -312.317355874 -312.317355874 Force two-norm initial, final = 0.668991 1.25427e-09 Force max component initial, final = 0.607253 7.17312e-10 Final line search alpha, max atom move = 1 7.17312e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9971 | 8.9971 | 8.9971 | 0.0 | 87.14 Neigh | 0.46274 | 0.46274 | 0.46274 | 0.0 | 4.48 Comm | 0.29806 | 0.29806 | 0.29806 | 0.0 | 2.89 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.021614 | 0.021614 | 0.021614 | 0.0 | 0.21 Other | | 0.5453 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 338817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338817 -312.40373 -312.40373 -85.31608 284.5529 7.6241992 -548.12534 -312.40373 0 338900 -312.40606 -312.40606 -13.770159 1.1092239 -22.235931 -20.183769 -312.40606 0 339000 -312.40613 -312.40613 -1.8950987 -1.892531 -2.2110333 -1.5817317 -312.40613 0 339100 -312.40613 -312.40613 -0.76875312 -0.87167574 -0.5534577 -0.88112592 -312.40613 0 339200 -312.40613 -312.40613 0.0048304213 -0.012487268 -0.0023729537 0.029351486 -312.40613 0 339300 -312.40613 -312.40613 0.0008699312 -0.0036214558 0.0056382659 0.00059298355 -312.40613 0 339400 -312.40613 -312.40613 0.0010147846 0.0010171924 0.0016789375 0.00034822396 -312.40613 0 339497 -312.40613 -312.40613 -1.3963188e-06 -1.0433255e-05 6.3650847e-06 -1.2078613e-07 -312.40613 0 Loop time of 11.7997 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.403729795 -312.406130444 -312.406130444 Force two-norm initial, final = 0.775423 1.76508e-08 Force max component initial, final = 0.666177 1.26752e-08 Final line search alpha, max atom move = 1 1.26752e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.382 | 10.382 | 10.382 | 0.0 | 87.99 Neigh | 0.44493 | 0.44493 | 0.44493 | 0.0 | 3.77 Comm | 0.18174 | 0.18174 | 0.18174 | 0.0 | 1.54 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.01 Other | | 0.7894 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 339497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339497 -312.50248 -312.50248 -97.02325 308.11513 11.815408 -611.00029 -312.50248 0 339500 -312.5032 -312.5032 0.86275589 -407.13938 561.63722 -151.90957 -312.5032 0 339600 -312.50541 -312.50541 0.15597471 4.8794841 7.5743561 -11.985916 -312.50541 0 339700 -312.50542 -312.50542 -2.5695862 -2.760737 -4.1200432 -0.82797836 -312.50542 0 339800 -312.50542 -312.50542 -1.3560938 -1.2199604 -1.0566343 -1.7916866 -312.50542 0 339900 -312.50542 -312.50542 0.09498169 0.03681122 0.13366464 0.11446921 -312.50542 0 340000 -312.50542 -312.50542 0.00011151472 7.764091e-05 2.2804047e-05 0.0002340992 -312.50542 0 340023 -312.50542 -312.50542 -1.2307957e-05 -0.0001167462 4.0673417e-05 3.9148911e-05 -312.50542 0 Loop time of 8.99756 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.502479849 -312.505424947 -312.505424947 Force two-norm initial, final = 0.859566 2.15864e-07 Force max component initial, final = 0.742447 1.41801e-07 Final line search alpha, max atom move = 1 1.41801e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0252 | 8.0252 | 8.0252 | 0.0 | 89.19 Neigh | 0.31961 | 0.31961 | 0.31961 | 0.0 | 3.55 Comm | 0.15068 | 0.15068 | 0.15068 | 0.0 | 1.67 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.01 Other | | 0.5007 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 340023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340023 -312.60762 -312.60762 -89.868128 321.69105 48.266722 -639.56216 -312.60762 0 340100 -312.61087 -312.61087 -5.0933592 -7.0013225 16.057328 -24.336083 -312.61087 0 340200 -312.61093 -312.61093 0.30220817 2.1813064 0.46970052 -1.7443824 -312.61093 0 340300 -312.61094 -312.61094 -1.7066567 -0.73266494 -4.7316342 0.34432911 -312.61094 0 340400 -312.61094 -312.61094 -0.0046336543 0.0048428015 0.010703841 -0.029447606 -312.61094 0 340462 -312.61094 -312.61094 -0.0029879071 -0.04080713 0.014089125 0.017754283 -312.61094 0 Loop time of 7.74461 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.607618342 -312.610936448 -312.610936448 Force two-norm initial, final = 0.90135 5.70966e-05 Force max component initial, final = 0.777015 4.95554e-05 Final line search alpha, max atom move = 1 4.95554e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5545 | 6.5545 | 6.5545 | 0.0 | 84.63 Neigh | 0.63552 | 0.63552 | 0.63552 | 0.0 | 8.21 Comm | 0.15993 | 0.15993 | 0.15993 | 0.0 | 2.07 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.01 Other | | 0.3936 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 340462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340462 -312.71373 -312.71373 -116.08997 279.35599 40.13098 -667.75687 -312.71373 0 340500 -312.717 -312.717 4.325271 -14.020052 -18.616245 45.612109 -312.717 0 340600 -312.71727 -312.71727 -4.1393194 -10.130454 -3.7252272 1.4377229 -312.71727 0 340700 -312.71728 -312.71728 -2.3880208 -3.4914887 -1.7493577 -1.9232159 -312.71728 0 340800 -312.71729 -312.71729 1.9604843 1.8857734 2.7070725 1.2886071 -312.71729 0 340900 -312.71729 -312.71729 -0.67115956 -0.63939889 -0.85331905 -0.52076074 -312.71729 0 341000 -312.71729 -312.71729 -0.050698044 -0.2208631 -0.15576803 0.224537 -312.71729 0 341100 -312.71729 -312.71729 -0.017510499 -0.075600546 -0.0046041886 0.027673238 -312.71729 0 341200 -312.71729 -312.71729 -0.0014633433 0.009608017 -0.0025544334 -0.011443613 -312.71729 0 341262 -312.71729 -312.71729 -0.00014117553 0.0010880762 0.0015006391 -0.0030122419 -312.71729 0 Loop time of 13.6162 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.7137312 -312.717288661 -312.717288661 Force two-norm initial, final = 0.910986 4.50342e-06 Force max component initial, final = 0.811135 3.65981e-06 Final line search alpha, max atom move = 1 3.65981e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.014 | 12.014 | 12.014 | 0.0 | 88.23 Neigh | 0.36291 | 0.36291 | 0.36291 | 0.0 | 2.67 Comm | 0.42339 | 0.42339 | 0.42339 | 0.0 | 3.11 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.01 Other | | 0.8141 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 341262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341262 -312.81485 -312.81485 -148.30667 208.45777 8.7321963 -662.10999 -312.81485 0 341300 -312.81792 -312.81792 62.041684 67.695245 15.65169 102.77812 -312.81792 0 341400 -312.81826 -312.81826 9.7800895 11.854602 20.952594 -3.4669274 -312.81826 0 341500 -312.81829 -312.81829 0.22849515 1.7544252 1.1885505 -2.2574903 -312.81829 0 341600 -312.81829 -312.81829 0.2749497 -2.0033993 2.0094686 0.81877989 -312.81829 0 341700 -312.81829 -312.81829 -0.17817203 -0.086764349 -0.20579477 -0.24195697 -312.81829 0 341800 -312.81829 -312.81829 0.011542983 0.0062240161 0.053923987 -0.025519055 -312.81829 0 341820 -312.81829 -312.81829 -0.027335034 -0.032781008 -0.02383833 -0.025385764 -312.81829 0 Loop time of 9.82669 on 1 procs for 558 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 = -312.814846172 -312.818287203 -312.818287203 Force two-norm initial, final = 0.87283 6.88994e-05 Force max component initial, final = 0.804118 3.97932e-05 Final line search alpha, max atom move = 1 3.97932e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5516 | 8.5516 | 8.5516 | 0.0 | 87.02 Neigh | 0.57487 | 0.57487 | 0.57487 | 0.0 | 5.85 Comm | 0.1148 | 0.1148 | 0.1148 | 0.0 | 1.17 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.017456 | 0.017456 | 0.017456 | 0.0 | 0.18 Other | | 0.5677 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 341820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341820 -312.90504 -312.90504 -201.40313 93.816629 -34.860811 -663.16521 -312.90504 0 341900 -312.90824 -312.90824 -3.7442562 2.2879119 -5.357316 -8.1633646 -312.90824 0 342000 -312.90826 -312.90826 0.26721504 0.54060883 0.066462554 0.19457372 -312.90826 0 342100 -312.90827 -312.90827 0.15788198 0.31687119 0.15038213 0.006392628 -312.90827 0 342200 -312.90827 -312.90827 0.051816395 -0.085760819 -0.35228167 0.59349167 -312.90827 0 342300 -312.90827 -312.90827 0.00091661327 0.0010122799 0.0035856124 -0.0018480525 -312.90827 0 342365 -312.90827 -312.90827 -2.1299896e-05 1.2788328e-05 1.8172341e-05 -9.4860358e-05 -312.90827 0 Loop time of 9.3591 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.905044515 -312.908265463 -312.908265463 Force two-norm initial, final = 0.840645 1.24599e-07 Force max component initial, final = 0.805214 1.15192e-07 Final line search alpha, max atom move = 1 1.15192e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.359 | 8.359 | 8.359 | 0.0 | 89.31 Neigh | 0.3519 | 0.3519 | 0.3519 | 0.0 | 3.76 Comm | 0.16328 | 0.16328 | 0.16328 | 0.0 | 1.74 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.01 Other | | 0.4837 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 67 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 : 342365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342365 -312.97887 -312.97887 -100.95343 82.244505 59.781482 -444.88628 -312.97887 0 342400 -312.98045 -312.98045 -23.178985 -42.919337 -22.123914 -4.4937025 -312.98045 0 342500 -312.98064 -312.98064 4.13323 10.032455 13.080691 -10.713456 -312.98064 0 342600 -312.98066 -312.98066 -4.2099927 -6.391776 -1.0863682 -5.1518339 -312.98066 0 342700 -312.98066 -312.98066 -0.85265855 1.3644374 -3.4792119 -0.44320117 -312.98066 0 342800 -312.98067 -312.98067 0.59450652 0.8918959 0.50895163 0.38267202 -312.98067 0 342900 -312.98067 -312.98067 0.0042208422 0.0058273804 0.14122916 -0.13439401 -312.98067 0 342988 -312.98067 -312.98067 -0.036597362 -0.05012803 -0.057572562 -0.0020914941 -312.98067 0 Loop time of 11.151 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.978874398 -312.980666168 -312.980666168 Force two-norm initial, final = 0.576691 9.51768e-05 Force max component initial, final = 0.540011 6.98666e-05 Final line search alpha, max atom move = 1 6.98666e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5995 | 9.5995 | 9.5995 | 0.0 | 86.09 Neigh | 0.78574 | 0.78574 | 0.78574 | 0.0 | 7.05 Comm | 0.21026 | 0.21026 | 0.21026 | 0.0 | 1.89 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.01 Other | | 0.5541 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 342988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342988 -313.02817 -313.02817 -58.658448 21.103085 97.131774 -294.2102 -313.02817 0 343000 -313.02871 -313.02871 -59.248558 -10.851803 -64.202128 -102.69174 -313.02871 0 343100 -313.02892 -313.02892 -1.41728 -1.7959274 -1.3586944 -1.0972182 -313.02892 0 343200 -313.02892 -313.02892 -1.3096542 -0.77028295 -1.5391108 -1.6195689 -313.02892 0 343300 -313.02892 -313.02892 0.238154 0.36808483 -0.033164789 0.37954197 -313.02892 0 343400 -313.02892 -313.02892 0.0087305262 -0.0082372914 -0.023180661 0.057609531 -313.02892 0 343470 -313.02892 -313.02892 0.004709539 0.0076378776 0.0021231574 0.004367582 -313.02892 0 Loop time of 8.3368 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.028170363 -313.02892426 -313.02892426 Force two-norm initial, final = 0.391885 1.55085e-05 Force max component initial, final = 0.357045 9.26794e-06 Final line search alpha, max atom move = 1 9.26794e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2381 | 7.2381 | 7.2381 | 0.0 | 86.82 Neigh | 0.40276 | 0.40276 | 0.40276 | 0.0 | 4.83 Comm | 0.16512 | 0.16512 | 0.16512 | 0.0 | 1.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.01 Other | | 0.5297 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343470 -313.0485 -313.0485 -23.269258 -73.2389 124.9157 -121.48457 -313.0485 0 343500 -313.04864 -313.04864 6.5556078 8.2815175 9.6239858 1.7613201 -313.04864 0 343600 -313.04865 -313.04865 -0.14118781 -0.073001034 -1.543873 1.1933106 -313.04865 0 343700 -313.04866 -313.04866 -0.91278437 -1.6850944 0.41435828 -1.467617 -313.04866 0 343800 -313.04866 -313.04866 -0.13025055 -0.30321624 -0.29614552 0.20861011 -313.04866 0 343900 -313.04866 -313.04866 -0.007770124 -0.012983239 0.029901485 -0.040228619 -313.04866 0 344000 -313.04866 -313.04866 -0.0012844411 0.0032882916 -0.0029251221 -0.0042164926 -313.04866 0 344017 -313.04866 -313.04866 0.011864819 0.0085810246 0.019153914 0.0078595173 -313.04866 0 Loop time of 9.17082 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.04849584 -313.04865734 -313.04865734 Force two-norm initial, final = 0.234476 2.89556e-05 Force max component initial, final = 0.151581 2.32392e-05 Final line search alpha, max atom move = 1 2.32392e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3431 | 8.3431 | 8.3431 | 0.0 | 90.97 Neigh | 0.10462 | 0.10462 | 0.10462 | 0.0 | 1.14 Comm | 0.1403 | 0.1403 | 0.1403 | 0.0 | 1.53 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.5815 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344017 -313.03975 -313.03975 -27.835754 -177.30871 141.35821 -47.556762 -313.03975 0 344100 -313.0398 -313.0398 1.5703643 1.1516405 2.7810995 0.77835297 -313.0398 0 344200 -313.0398 -313.0398 -0.67802234 -2.3692323 0.1222568 0.21290846 -313.0398 0 344300 -313.0398 -313.0398 0.054186733 -1.107824 1.0761532 0.19423101 -313.0398 0 344400 -313.0398 -313.0398 -0.1149911 -0.14850019 -0.14416923 -0.052303899 -313.0398 0 344500 -313.0398 -313.0398 0.044259758 0.05574179 0.044330113 0.032707373 -313.0398 0 344528 -313.0398 -313.0398 -0.0010265198 -0.0013383065 -0.0010143926 -0.00072686017 -313.0398 0 Loop time of 8.48916 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.039750585 -313.039804747 -313.039804747 Force two-norm initial, final = 0.281799 2.54885e-06 Force max component initial, final = 0.215151 1.62415e-06 Final line search alpha, max atom move = 1 1.62415e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7719 | 7.7719 | 7.7719 | 0.0 | 91.55 Neigh | 0.027409 | 0.027409 | 0.027409 | 0.0 | 0.32 Comm | 0.16581 | 0.16581 | 0.16581 | 0.0 | 1.95 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.01 Other | | 0.5228 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344528 -313.00537 -313.00537 44.252784 -241.48927 166.9857 207.26192 -313.00537 0 344600 -313.00577 -313.00577 -0.96588614 -0.39331512 3.9983056 -6.5026489 -313.00577 0 344700 -313.00578 -313.00578 -0.1199987 0.065134743 -0.72807193 0.3029411 -313.00578 0 344800 -313.00578 -313.00578 0.099343831 -0.76106857 -0.96474017 2.0238402 -313.00578 0 344900 -313.00578 -313.00578 -0.0001405863 0.0001278561 0.00055393295 -0.001103548 -313.00578 0 345000 -313.00578 -313.00578 8.337169e-07 -7.5900199e-06 3.355645e-05 -2.346528e-05 -313.00578 0 345100 -313.00578 -313.00578 4.2127605e-07 6.1269903e-07 4.9746809e-07 1.5366102e-07 -313.00578 0 345142 -313.00578 -313.00578 5.423357e-09 -3.4483712e-09 1.793799e-08 1.780452e-09 -313.00578 0 Loop time of 10.3476 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.00536834 -313.005776219 -313.005776219 Force two-norm initial, final = 0.442263 2.34834e-11 Force max component initial, final = 0.293019 2.17631e-11 Final line search alpha, max atom move = 1 2.17631e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3702 | 9.3702 | 9.3702 | 0.0 | 90.55 Neigh | 0.23489 | 0.23489 | 0.23489 | 0.0 | 2.27 Comm | 0.18552 | 0.18552 | 0.18552 | 0.0 | 1.79 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.01 Other | | 0.5556 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345142 -312.95181 -312.95181 148.94106 -181.61462 230.60984 397.82795 -312.95181 0 345200 -312.95308 -312.95308 -2.2575822 -9.696342 -8.5930854 11.516681 -312.95308 0 345300 -312.95316 -312.95316 0.0028165332 -6.309216 0.21879306 6.0988726 -312.95316 0 345400 -312.95317 -312.95317 -0.3735049 0.12459704 -1.7962016 0.55108986 -312.95317 0 345500 -312.95317 -312.95317 0.78416784 4.4629161 1.0934144 -3.203827 -312.95317 0 345600 -312.95317 -312.95317 1.0578321 2.0124102 0.55190798 0.60917813 -312.95317 0 345700 -312.95317 -312.95317 0.058989372 0.074029505 0.05349962 0.049438992 -312.95317 0 345800 -312.95317 -312.95317 0.00077479529 0.0037176082 -0.0018415918 0.00044836954 -312.95317 0 345822 -312.95317 -312.95317 0.0024912474 0.003454845 0.0011795687 0.0028393284 -312.95317 0 Loop time of 11.8638 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.951808288 -312.953173748 -312.953173748 Force two-norm initial, final = 0.613415 6.80731e-06 Force max component initial, final = 0.482748 4.1942e-06 Final line search alpha, max atom move = 1 4.1942e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.661 | 10.661 | 10.661 | 0.0 | 89.86 Neigh | 0.41462 | 0.41462 | 0.41462 | 0.0 | 3.49 Comm | 0.15444 | 0.15444 | 0.15444 | 0.0 | 1.30 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.01 Other | | 0.6325 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 125 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 : 345822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345822 -312.90433 -312.90433 59.079845 -17.2144 -150.77257 345.22651 -312.90433 0 345900 -312.90521 -312.90521 -11.289954 -6.7366663 -1.4067546 -25.72644 -312.90521 0 346000 -312.90523 -312.90523 -0.0096761969 0.12209298 0.02609811 -0.17721968 -312.90523 0 346100 -312.90523 -312.90523 0.17160754 0.27259107 0.38723807 -0.14500653 -312.90523 0 346200 -312.90523 -312.90523 0.2351649 0.14461613 0.20011596 0.36076262 -312.90523 0 346300 -312.90523 -312.90523 0.060497752 0.071939793 0.053029069 0.056524395 -312.90523 0 346400 -312.90523 -312.90523 -0.034722957 -0.022240521 -0.041171262 -0.04075709 -312.90523 0 346500 -312.90523 -312.90523 0.037493345 0.037811646 0.018750976 0.055917412 -312.90523 0 346600 -312.90523 -312.90523 1.9702934e-05 -0.00012715035 0.00013387069 5.2388458e-05 -312.90523 0 346700 -312.90523 -312.90523 -4.024369e-07 -1.4008322e-07 -7.896131e-07 -2.7761436e-07 -312.90523 0 346702 -312.90523 -312.90523 -4.8383874e-07 -1.9574008e-06 1.6760416e-06 -1.170157e-06 -312.90523 0 Loop time of 14.8863 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.904330747 -312.905228293 -312.905228293 Force two-norm initial, final = 0.471572 3.58082e-09 Force max component initial, final = 0.419011 2.37606e-09 Final line search alpha, max atom move = 1 2.37606e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.201 | 13.201 | 13.201 | 0.0 | 88.68 Neigh | 0.32838 | 0.32838 | 0.32838 | 0.0 | 2.21 Comm | 0.45397 | 0.45397 | 0.45397 | 0.0 | 3.05 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.01 Other | | 0.901 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 63 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 : 346702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346702 -312.83216 -312.83216 117.75799 -281.6133 146.29181 488.59545 -312.83216 0 346800 -312.83427 -312.83427 -10.848094 -13.131397 -7.3109834 -12.101901 -312.83427 0 346900 -312.83428 -312.83428 -1.5508443 -0.02884765 0.15014502 -4.7738302 -312.83428 0 347000 -312.83429 -312.83429 0.5366701 2.2083153 2.3289469 -2.9272519 -312.83429 0 347100 -312.83429 -312.83429 -1.0770686 -0.89849697 -2.6768922 0.34418322 -312.83429 0 347200 -312.83429 -312.83429 -0.15890051 -0.24179503 -0.3378305 0.10292399 -312.83429 0 347300 -312.83429 -312.83429 -0.073253446 0.014578561 -0.026028378 -0.20831052 -312.83429 0 347400 -312.83429 -312.83429 0.085138939 0.11322854 0.13856051 0.0036277604 -312.83429 0 347500 -312.83429 -312.83429 -0.074055747 -0.1728297 0.014969235 -0.064306776 -312.83429 0 347600 -312.83429 -312.83429 0.0011321723 0.0095626085 0.0061143559 -0.012280448 -312.83429 0 347700 -312.83429 -312.83429 0.0076982809 -0.0013056065 0.0083706371 0.016029812 -312.83429 0 347800 -312.83429 -312.83429 0.0039184929 0.0039821267 0.0038303675 0.0039429844 -312.83429 0 347894 -312.83429 -312.83429 8.1382352e-08 2.7175039e-07 -8.6141294e-08 5.8537962e-08 -312.83429 0 Loop time of 20.0183 on 1 procs for 1192 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.832159462 -312.834287336 -312.834287336 Force two-norm initial, final = 0.72636 4.0028e-10 Force max component initial, final = 0.593094 3.3005e-10 Final line search alpha, max atom move = 1 3.3005e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.06 | 18.06 | 18.06 | 0.0 | 90.21 Neigh | 0.40775 | 0.40775 | 0.40775 | 0.0 | 2.04 Comm | 0.35784 | 0.35784 | 0.35784 | 0.0 | 1.79 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.043177 | 0.043177 | 0.043177 | 0.0 | 0.22 Other | | 1.15 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347894 -312.75805 -312.75805 41.315378 -361.36959 108.38042 376.93531 -312.75805 0 347900 -312.75918 -312.75918 -40.010675 -45.364158 -26.739386 -47.92848 -312.75918 0 348000 -312.75965 -312.75965 0.39625872 0.9440953 -3.1225508 3.3672316 -312.75965 0 348100 -312.75965 -312.75965 0.31192354 2.1460863 -1.4214535 0.21113779 -312.75965 0 348200 -312.75966 -312.75966 0.049527866 -0.18337574 -0.13019959 0.46215893 -312.75966 0 348300 -312.75966 -312.75966 -0.086306275 -0.06323496 -0.081312526 -0.11437134 -312.75966 0 348400 -312.75966 -312.75966 0.027987463 0.025688124 0.048245696 0.010028568 -312.75966 0 348500 -312.75966 -312.75966 -0.0075167031 -0.0059294645 -0.0047341873 -0.011886458 -312.75966 0 348584 -312.75966 -312.75966 -4.4434619e-05 -5.1578494e-05 -3.2506983e-05 -4.9218379e-05 -312.75966 0 Loop time of 11.7104 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.758045566 -312.759655253 -312.759655253 Force two-norm initial, final = 0.668454 1.18185e-07 Force max component initial, final = 0.457671 6.26511e-08 Final line search alpha, max atom move = 1 6.26511e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.441 | 10.441 | 10.441 | 0.0 | 89.16 Neigh | 0.37308 | 0.37308 | 0.37308 | 0.0 | 3.19 Comm | 0.22029 | 0.22029 | 0.22029 | 0.0 | 1.88 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.19 Other | | 0.654 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 63 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 : 348584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348584 -312.68606 -312.68606 91.805092 -290.65675 101.8463 464.22572 -312.68606 0 348600 -312.68752 -312.68752 9.6296838 -29.554126 -65.748274 124.19145 -312.68752 0 348700 -312.68778 -312.68778 0.42819993 0.55424503 0.93626081 -0.20590604 -312.68778 0 348800 -312.68779 -312.68779 0.69353278 -0.65710083 1.3549619 1.3827373 -312.68779 0 348900 -312.68779 -312.68779 0.50680508 0.61222782 0.91392805 -0.00574063 -312.68779 0 349000 -312.68779 -312.68779 -0.075563358 -0.21161671 0.2001461 -0.21521947 -312.68779 0 349100 -312.68779 -312.68779 0.003765447 0.0196787 -0.0026357435 -0.005746616 -312.68779 0 349200 -312.68779 -312.68779 -0.0013427769 -0.0071762107 0.0036923798 -0.00054449986 -312.68779 0 349260 -312.68779 -312.68779 -0.011270379 -0.0072549594 0.0095629009 -0.036119079 -312.68779 0 Loop time of 11.4144 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.686055019 -312.68778564 -312.68778564 Force two-norm initial, final = 0.697085 4.67146e-05 Force max component initial, final = 0.563709 4.38536e-05 Final line search alpha, max atom move = 1 4.38536e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.369 | 10.369 | 10.369 | 0.0 | 90.84 Neigh | 0.24052 | 0.24052 | 0.24052 | 0.0 | 2.11 Comm | 0.16473 | 0.16473 | 0.16473 | 0.0 | 1.44 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.19 Other | | 0.6186 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 349260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349260 -312.62235 -312.62235 135.17207 -200.85503 76.228821 530.14241 -312.62235 0 349300 -312.62389 -312.62389 1.053136 37.421799 -7.0837746 -27.178616 -312.62389 0 349400 -312.62402 -312.62402 -1.1559971 5.8092412 -10.473301 1.196069 -312.62402 0 349500 -312.62402 -312.62402 0.24063081 0.64498138 1.1406754 -1.0637643 -312.62402 0 349600 -312.62402 -312.62402 -0.078596145 0.54658686 0.14428256 -0.92665786 -312.62402 0 349700 -312.62402 -312.62402 -0.47220978 -0.46853321 -0.91928887 -0.028807252 -312.62402 0 349800 -312.62402 -312.62402 0.00067329495 -0.0076351508 -0.08096566 0.090620696 -312.62402 0 349900 -312.62402 -312.62402 0.0025420054 0.0014828065 0.00014890812 0.0059943017 -312.62402 0 349939 -312.62402 -312.62402 0.0019607916 0.0031782482 0.00097631856 0.0017278082 -312.62402 0 Loop time of 11.5747 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 = -312.622352435 -312.624021843 -312.624021843 Force two-norm initial, final = 0.711964 4.92068e-06 Force max component initial, final = 0.643842 3.86131e-06 Final line search alpha, max atom move = 1 3.86131e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.282 | 10.282 | 10.282 | 0.0 | 88.83 Neigh | 0.45155 | 0.45155 | 0.45155 | 0.0 | 3.90 Comm | 0.28206 | 0.28206 | 0.28206 | 0.0 | 2.44 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.01 Other | | 0.5575 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 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 : 349939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349939 -312.571 -312.571 65.449793 -250.2988 52.867066 393.78111 -312.571 0 350000 -312.57203 -312.57203 -15.183482 -14.647119 -24.538122 -6.3652048 -312.57203 0 350100 -312.57209 -312.57209 1.7292573 2.2117942 7.5345779 -4.5586003 -312.57209 0 350200 -312.5721 -312.5721 1.0928096 0.36364294 2.0273247 0.8874612 -312.5721 0 350300 -312.5721 -312.5721 0.017978139 0.1029449 0.059417072 -0.10842756 -312.5721 0 350400 -312.5721 -312.5721 0.01226051 -0.036333923 0.018623499 0.054491954 -312.5721 0 350500 -312.5721 -312.5721 -0.00019864355 0.00092224765 0.00044396943 -0.0019621477 -312.5721 0 350600 -312.5721 -312.5721 2.5465414e-06 -2.9396472e-05 -6.6502594e-05 0.00010353869 -312.5721 0 350620 -312.5721 -312.5721 3.0397139e-06 6.2367638e-06 1.3355569e-06 1.5468211e-06 -312.5721 0 Loop time of 11.7785 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.57099871 -312.572096908 -312.572096908 Force two-norm initial, final = 0.583901 2.00695e-08 Force max component initial, final = 0.478332 7.57841e-09 Final line search alpha, max atom move = 1 7.57841e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.158 | 10.158 | 10.158 | 0.0 | 86.25 Neigh | 0.54304 | 0.54304 | 0.54304 | 0.0 | 4.61 Comm | 0.23067 | 0.23067 | 0.23067 | 0.0 | 1.96 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.18 Other | | 0.8243 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 350620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350620 -312.53396 -312.53396 -7.4493199 -237.79466 24.480624 190.96607 -312.53396 0 350700 -312.53436 -312.53436 0.4709274 0.64269606 0.76108638 0.0089997546 -312.53436 0 350800 -312.53436 -312.53436 -0.86336145 -0.72861717 -0.67708862 -1.1843786 -312.53436 0 350900 -312.53436 -312.53436 -0.045652984 0.096742474 -0.059881642 -0.17381978 -312.53436 0 351000 -312.53436 -312.53436 -0.0030258304 -0.028306006 -0.042931533 0.062160047 -312.53436 0 351100 -312.53436 -312.53436 -2.5753447e-05 -0.00012197204 8.9677646e-05 -4.4965944e-05 -312.53436 0 351200 -312.53436 -312.53436 -3.1479971e-06 4.0380072e-05 -2.1535784e-05 -2.8288279e-05 -312.53436 0 351248 -312.53436 -312.53436 3.7993056e-07 2.0807536e-06 -9.0336874e-07 -3.7593182e-08 -312.53436 0 Loop time of 10.5407 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.533955236 -312.534358643 -312.534358643 Force two-norm initial, final = 0.381589 2.78848e-09 Force max component initial, final = 0.288894 2.52833e-09 Final line search alpha, max atom move = 1 2.52833e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6698 | 9.6698 | 9.6698 | 0.0 | 91.74 Neigh | 0.14069 | 0.14069 | 0.14069 | 0.0 | 1.33 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 1.45 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.01 Other | | 0.5754 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351248 -312.51165 -312.51165 40.602425 -67.314406 33.792803 155.32888 -312.51165 0 351300 -312.51184 -312.51184 -1.255843 -1.1656694 -1.3204933 -1.2813664 -312.51184 0 351400 -312.51185 -312.51185 0.56179026 -0.30931932 0.97525331 1.0194368 -312.51185 0 351500 -312.51185 -312.51185 0.082076622 0.15523727 0.22037736 -0.12938476 -312.51185 0 351600 -312.51185 -312.51185 -0.1165951 0.45586512 -0.44219455 -0.36345588 -312.51185 0 351700 -312.51185 -312.51185 -0.0039384222 0.013952098 0.019393102 -0.045160467 -312.51185 0 351800 -312.51185 -312.51185 -0.0044167055 -0.01609475 -0.023035868 0.025880502 -312.51185 0 351811 -312.51185 -312.51185 -0.0086729967 0.00091335221 -0.0048515907 -0.022080752 -312.51185 0 Loop time of 9.32674 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.511650468 -312.511846034 -312.511846034 Force two-norm initial, final = 0.217489 3.86196e-05 Force max component initial, final = 0.188708 2.68252e-05 Final line search alpha, max atom move = 1 2.68252e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4752 | 8.4752 | 8.4752 | 0.0 | 90.87 Neigh | 0.1419 | 0.1419 | 0.1419 | 0.0 | 1.52 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 1.60 Output | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.22 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.01 Other | | 0.5389 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351811 -312.50565 -312.50565 19.921044 2.8301671 10.016378 46.916587 -312.50565 0 351900 -312.50568 -312.50568 -0.015511854 -0.35653219 0.058327197 0.25166943 -312.50568 0 352000 -312.50568 -312.50568 -0.024121969 0.14446687 -0.37707285 0.16024008 -312.50568 0 352100 -312.50568 -312.50568 -0.12931434 -0.1593802 -0.088569215 -0.13999361 -312.50568 0 352200 -312.50568 -312.50568 -0.025717642 -0.027167233 -0.026446401 -0.023539292 -312.50568 0 352300 -312.50568 -312.50568 8.3195128e-05 0.00054672923 0.00019400518 -0.00049114902 -312.50568 0 352400 -312.50568 -312.50568 1.5330703e-06 3.4410306e-05 3.6118279e-05 -6.5929374e-05 -312.50568 0 352500 -312.50568 -312.50568 5.5475533e-06 -1.5141115e-05 2.7364006e-05 4.4197681e-06 -312.50568 0 352571 -312.50568 -312.50568 7.7598304e-07 2.1408764e-06 -2.3861112e-07 4.256838e-07 -312.50568 0 Loop time of 12.5524 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.505652879 -312.505680906 -312.505680906 Force two-norm initial, final = 0.0624499 2.72409e-09 Force max component initial, final = 0.0570022 2.60117e-09 Final line search alpha, max atom move = 1 2.60117e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 91.71 Neigh | 0.043819 | 0.043819 | 0.043819 | 0.0 | 0.35 Comm | 0.22815 | 0.22815 | 0.22815 | 0.0 | 1.82 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.17 Other | | 0.7468 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 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 : 352571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352571 -312.51595 -312.51595 -54.351009 -38.954263 -21.246006 -102.85276 -312.51595 0 352600 -312.51602 -312.51602 2.0596362 -1.9528786 15.376156 -7.2443689 -312.51602 0 352700 -312.51603 -312.51603 -0.6069007 3.0056889 -2.2676276 -2.5587635 -312.51603 0 352800 -312.51603 -312.51603 -0.61126618 -1.1133612 -0.69802011 -0.022417242 -312.51603 0 352900 -312.51603 -312.51603 -0.16339562 -0.23862046 -0.24201216 -0.0095542468 -312.51603 0 353000 -312.51603 -312.51603 -0.22085988 -0.17773336 -0.34704694 -0.13779935 -312.51603 0 353100 -312.51603 -312.51603 0.14389302 0.058788933 0.19125601 0.18163411 -312.51603 0 353200 -312.51603 -312.51603 0.0071346405 -0.010201478 0.01420798 0.01739742 -312.51603 0 353300 -312.51603 -312.51603 -5.5798985e-05 -6.8561088e-05 -5.8987827e-05 -3.984804e-05 -312.51603 0 353339 -312.51603 -312.51603 -4.9016002e-07 -6.0460563e-05 0.00028422247 -0.00022523239 -312.51603 0 Loop time of 12.6697 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.515953173 -312.51602918 -312.51602918 Force two-norm initial, final = 0.139353 4.62873e-07 Force max component initial, final = 0.124967 3.45304e-07 Final line search alpha, max atom move = 1 3.45304e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.55 | 11.55 | 11.55 | 0.0 | 91.16 Neigh | 0.072769 | 0.072769 | 0.072769 | 0.0 | 0.57 Comm | 0.22053 | 0.22053 | 0.22053 | 0.0 | 1.74 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.17 Other | | 0.804 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 353339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353339 -312.54336 -312.54336 -76.595823 27.362311 -45.167213 -211.98257 -312.54336 0 353400 -312.54363 -312.54363 -2.2271633 -5.7626425 2.0743183 -2.9931656 -312.54363 0 353500 -312.54364 -312.54364 -0.35610031 -0.50004035 -0.15101153 -0.41724904 -312.54364 0 353600 -312.54364 -312.54364 -0.50292373 -0.82359234 -0.016287991 -0.66889087 -312.54364 0 353700 -312.54364 -312.54364 -0.015611342 -0.12710506 -0.12006995 0.20034098 -312.54364 0 353800 -312.54364 -312.54364 -0.0013892258 -0.0066364372 0.0078291269 -0.0053603673 -312.54364 0 353874 -312.54364 -312.54364 -8.8362718e-06 -2.5959244e-06 2.9970675e-05 -5.3883566e-05 -312.54364 0 Loop time of 9.01404 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.543355633 -312.543638234 -312.543638234 Force two-norm initial, final = 0.272999 2.20538e-07 Force max component initial, final = 0.25754 6.54636e-08 Final line search alpha, max atom move = 1 6.54636e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9815 | 7.9815 | 7.9815 | 0.0 | 88.55 Neigh | 0.20586 | 0.20586 | 0.20586 | 0.0 | 2.28 Comm | 0.20185 | 0.20185 | 0.20185 | 0.0 | 2.24 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.24 Other | | 0.6032 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 353874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353874 -312.58603 -312.58603 -55.13998 171.61787 -60.880841 -276.15697 -312.58603 0 353900 -312.58655 -312.58655 9.0526255 8.6809203 5.841677 12.635279 -312.58655 0 354000 -312.5866 -312.5866 3.4438318 4.0181547 1.377335 4.9360057 -312.5866 0 354100 -312.5866 -312.5866 -0.21027155 -0.82821186 0.31683437 -0.11943715 -312.5866 0 354200 -312.5866 -312.5866 -0.037419263 -0.17180187 -0.0078503147 0.067394393 -312.5866 0 354300 -312.5866 -312.5866 -0.0023301515 -0.0020000118 -0.0027299129 -0.0022605299 -312.5866 0 354400 -312.5866 -312.5866 -3.3286453e-06 -1.5631809e-05 -6.4670983e-06 1.2112972e-05 -312.5866 0 354491 -312.5866 -312.5866 4.3790492e-06 9.1222401e-06 7.8272358e-06 -3.8123283e-06 -312.5866 0 Loop time of 10.4799 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.586026319 -312.586601081 -312.586601081 Force two-norm initial, final = 0.412771 1.56141e-08 Force max component initial, final = 0.335468 1.10789e-08 Final line search alpha, max atom move = 1 1.10789e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2145 | 9.2145 | 9.2145 | 0.0 | 87.92 Neigh | 0.26404 | 0.26404 | 0.26404 | 0.0 | 2.52 Comm | 0.15868 | 0.15868 | 0.15868 | 0.0 | 1.51 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.01 Other | | 0.8413 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 354491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354491 -312.64123 -312.64123 -83.016877 198.32275 -84.893426 -362.47996 -312.64123 0 354500 -312.64194 -312.64194 -174.33748 -60.688115 -217.14288 -245.18145 -312.64194 0 354600 -312.64223 -312.64223 1.7917824 6.6605492 -1.504078 0.21887592 -312.64223 0 354700 -312.64223 -312.64223 -0.29692642 -3.2240715 -0.19454538 2.5278376 -312.64223 0 354800 -312.64224 -312.64224 -0.89886869 -1.8245994 0.17674621 -1.0487529 -312.64224 0 354900 -312.64224 -312.64224 -0.44301671 -0.48028878 -0.34598841 -0.50277292 -312.64224 0 354967 -312.64224 -312.64224 -0.0032411261 -0.0022051641 -0.0093006774 0.0017824633 -312.64224 0 Loop time of 8.26013 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.641225398 -312.642235725 -312.642235725 Force two-norm initial, final = 0.527454 1.69318e-05 Force max component initial, final = 0.44029 1.12967e-05 Final line search alpha, max atom move = 1 1.12967e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3671 | 7.3671 | 7.3671 | 0.0 | 89.19 Neigh | 0.34407 | 0.34407 | 0.34407 | 0.0 | 4.17 Comm | 0.18111 | 0.18111 | 0.18111 | 0.0 | 2.19 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.01 Other | | 0.3667 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 76 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 : 354967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354967 -312.70692 -312.70692 -95.186461 242.83745 -103.50035 -424.89648 -312.70692 0 355000 -312.70819 -312.70819 15.870906 3.8899794 63.129706 -19.406969 -312.70819 0 355100 -312.70835 -312.70835 2.3178739 -3.2603283 2.9434711 7.270479 -312.70835 0 355200 -312.70835 -312.70835 0.33523031 0.4914148 -0.07074681 0.58502294 -312.70835 0 355300 -312.70835 -312.70835 0.16384698 0.013596656 0.25700802 0.22093625 -312.70835 0 355400 -312.70835 -312.70835 0.0031184028 0.0028747585 0.0035719674 0.0029084825 -312.70835 0 355486 -312.70835 -312.70835 5.5264585e-06 1.233989e-05 2.7514702e-05 -2.3275216e-05 -312.70835 0 Loop time of 8.96633 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.706924361 -312.708347537 -312.708347537 Force two-norm initial, final = 0.625296 4.8566e-08 Force max component initial, final = 0.516037 3.34153e-08 Final line search alpha, max atom move = 1 3.34153e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8427 | 7.8427 | 7.8427 | 0.0 | 87.47 Neigh | 0.44388 | 0.44388 | 0.44388 | 0.0 | 4.95 Comm | 0.22774 | 0.22774 | 0.22774 | 0.0 | 2.54 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.01 Other | | 0.4508 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 355486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355486 -312.77885 -312.77885 -61.113404 348.92231 -83.862923 -448.3996 -312.77885 0 355500 -312.78019 -312.78019 -71.168454 -22.596414 -18.992547 -171.9164 -312.78019 0 355600 -312.78051 -312.78051 -2.0305103 -0.58169755 -2.7722092 -2.7376242 -312.78051 0 355700 -312.78052 -312.78052 -0.77299025 0.28965392 -0.99503499 -1.6135897 -312.78052 0 355800 -312.78052 -312.78052 0.45352821 -0.13862102 0.11897832 1.3802273 -312.78052 0 355900 -312.78052 -312.78052 0.3457686 0.34871552 0.20987994 0.47871033 -312.78052 0 356000 -312.78052 -312.78052 -0.10180612 -0.15256848 -0.064657437 -0.088192442 -312.78052 0 356100 -312.78052 -312.78052 0.041551402 0.068349028 0.012852055 0.043453124 -312.78052 0 356102 -312.78052 -312.78052 -0.0013609697 -0.0034710865 -0.00048611264 -0.00012570992 -312.78052 0 Loop time of 10.4615 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.778850278 -312.780519163 -312.780519163 Force two-norm initial, final = 0.715042 1.20349e-05 Force max component initial, final = 0.544499 4.21326e-06 Final line search alpha, max atom move = 1 4.21326e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2273 | 9.2273 | 9.2273 | 0.0 | 88.20 Neigh | 0.34711 | 0.34711 | 0.34711 | 0.0 | 3.32 Comm | 0.27666 | 0.27666 | 0.27666 | 0.0 | 2.64 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 0.609 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356102 -312.85248 -312.85248 -102.75152 307.52815 -128.32895 -487.45377 -312.85248 0 356200 -312.85433 -312.85433 -6.3780102 2.7498282 -5.4015236 -16.482335 -312.85433 0 356300 -312.85437 -312.85437 -2.5824327 -4.8957024 -2.4774475 -0.37414817 -312.85437 0 356400 -312.85437 -312.85437 -0.12615444 0.024832388 -0.27043277 -0.13286292 -312.85437 0 356500 -312.85437 -312.85437 -0.0088516509 0.48841385 -0.52987994 0.014911136 -312.85437 0 356600 -312.85437 -312.85437 0.0035628803 0.010377024 -0.00023849207 0.00055010873 -312.85437 0 356644 -312.85437 -312.85437 0.010904989 0.0054095154 0.0081944068 0.019111044 -312.85437 0 Loop time of 9.52406 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.852483533 -312.854368168 -312.854368168 Force two-norm initial, final = 0.735662 2.69075e-05 Force max component initial, final = 0.591851 2.32074e-05 Final line search alpha, max atom move = 1 2.32074e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.316 | 8.316 | 8.316 | 0.0 | 87.32 Neigh | 0.54905 | 0.54905 | 0.54905 | 0.0 | 5.76 Comm | 0.30831 | 0.30831 | 0.30831 | 0.0 | 3.24 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.01 Other | | 0.3494 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 101 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 : 356644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356644 -312.92173 -312.92173 -109.59585 280.67655 -150.07491 -459.3892 -312.92173 0 356700 -312.92338 -312.92338 15.072355 -18.917359 23.367945 40.766479 -312.92338 0 356800 -312.92344 -312.92344 -1.4256386 -0.83156082 -0.97015787 -2.475197 -312.92344 0 356900 -312.92344 -312.92344 -0.59761383 -1.273377 -2.0420129 1.5225484 -312.92344 0 357000 -312.92344 -312.92344 -0.21955322 -1.1038552 -0.08966001 0.53485551 -312.92344 0 357100 -312.92344 -312.92344 -0.021746188 -0.15430163 0.0034174259 0.085645635 -312.92344 0 357200 -312.92344 -312.92344 -0.010666769 -0.026697016 -0.073405559 0.068102267 -312.92344 0 357300 -312.92344 -312.92344 0.0036486306 -0.009771448 -0.0017990792 0.022516419 -312.92344 0 357400 -312.92344 -312.92344 0.0007886986 -0.0049148126 0.025302842 -0.018021934 -312.92344 0 357500 -312.92344 -312.92344 3.0229967e-07 1.0382388e-06 -8.7475241e-07 7.4341256e-07 -312.92344 0 357600 -312.92344 -312.92344 8.9073942e-09 1.0703112e-08 1.2015268e-08 4.003802e-09 -312.92344 0 357666 -312.92344 -312.92344 -1.4205374e-09 -2.2592667e-09 -2.1407311e-09 1.3838564e-10 -312.92344 0 Loop time of 17.1292 on 1 procs for 1022 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.921728106 -312.92344245 -312.92344245 Force two-norm initial, final = 0.696249 5.34988e-12 Force max component initial, final = 0.557687 2.74144e-12 Final line search alpha, max atom move = 1 2.74144e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 90.80 Neigh | 0.37379 | 0.37379 | 0.37379 | 0.0 | 2.18 Comm | 0.29392 | 0.29392 | 0.29392 | 0.0 | 1.72 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.01 Other | | 0.9061 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 357666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357666 -312.97959 -312.97959 -54.529347 291.3172 -125.60436 -329.30088 -312.97959 0 357700 -312.98071 -312.98071 -58.093025 -96.403993 -34.434391 -43.440692 -312.98071 0 357800 -312.98089 -312.98089 -0.88771636 5.5565488 -5.4074383 -2.8122595 -312.98089 0 357900 -312.98091 -312.98091 1.5707212 3.2060845 2.0659978 -0.55991877 -312.98091 0 358000 -312.98091 -312.98091 1.8899829 2.2930402 1.8117067 1.5652017 -312.98091 0 358100 -312.98091 -312.98091 0.9511052 1.7579936 0.65771897 0.43760304 -312.98091 0 358200 -312.98091 -312.98091 0.0052467788 0.0089706692 0.05746218 -0.050692513 -312.98091 0 358300 -312.98091 -312.98091 -0.014659101 -0.017474837 -0.027648177 0.0011457115 -312.98091 0 358353 -312.98091 -312.98091 -0.0051926891 -0.0049538361 -0.0036049807 -0.0070192505 -312.98091 0 Loop time of 12.1177 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.979593768 -312.98091337 -312.98091337 Force two-norm initial, final = 0.56954 1.29591e-05 Force max component initial, final = 0.399698 8.52081e-06 Final line search alpha, max atom move = 1 8.52081e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.424 | 10.424 | 10.424 | 0.0 | 86.02 Neigh | 0.68205 | 0.68205 | 0.68205 | 0.0 | 5.63 Comm | 0.20101 | 0.20101 | 0.20101 | 0.0 | 1.66 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.01 Other | | 0.809 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 142 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 : 358353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358353 -313.02085 -313.02085 -35.43242 235.79261 -119.37153 -222.71834 -313.02085 0 358400 -313.02136 -313.02136 -7.883603 -7.1535389 -0.8188033 -15.678467 -313.02136 0 358500 -313.02139 -313.02139 0.56510714 3.4413019 -1.0284905 -0.71749004 -313.02139 0 358600 -313.02139 -313.02139 0.084154796 -0.10202097 0.16751489 0.18697047 -313.02139 0 358700 -313.02139 -313.02139 -0.029223196 0.13700529 -0.43740726 0.21273238 -313.02139 0 358800 -313.02139 -313.02139 -0.13444694 -0.087535725 -0.15230847 -0.16349662 -313.02139 0 358900 -313.02139 -313.02139 -0.080411497 -0.047214288 -0.049897213 -0.14412299 -313.02139 0 359000 -313.02139 -313.02139 -0.0059892415 -0.0013380745 -0.028201724 0.011572074 -313.02139 0 359073 -313.02139 -313.02139 -0.00020037494 0.00074362125 -0.0013627087 1.7962651e-05 -313.02139 0 Loop time of 12.1901 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.020848581 -313.021392855 -313.021392855 Force two-norm initial, final = 0.428973 1.45044e-05 Force max component initial, final = 0.28615 3.22481e-06 Final line search alpha, max atom move = 1 3.22481e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 89.52 Neigh | 0.29059 | 0.29059 | 0.29059 | 0.0 | 2.38 Comm | 0.24593 | 0.24593 | 0.24593 | 0.0 | 2.02 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021871 | 0.021871 | 0.021871 | 0.0 | 0.18 Other | | 0.7189 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359073 -313.0381 -313.0381 -33.999445 169.29609 -96.972112 -174.32231 -313.0381 0 359100 -313.03826 -313.03826 -2.8948193 -3.5331041 -1.2604614 -3.8908925 -313.03826 0 359200 -313.0383 -313.0383 0.97441541 1.4463007 0.27702361 1.1999219 -313.0383 0 359300 -313.0383 -313.0383 -0.027525512 -0.16700915 -0.80962024 0.89405285 -313.0383 0 359400 -313.03831 -313.03831 -0.32140744 -0.39766536 -0.21164159 -0.35491536 -313.03831 0 359441 -313.03831 -313.03831 0.0061475122 -0.00292892 0.015913859 0.0054575978 -313.03831 0 Loop time of 6.28285 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.038096162 -313.038305083 -313.038305083 Force two-norm initial, final = 0.320347 3.16254e-05 Force max component initial, final = 0.21154 1.93127e-05 Final line search alpha, max atom move = 1 1.93127e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5689 | 5.5689 | 5.5689 | 0.0 | 88.64 Neigh | 0.22816 | 0.22816 | 0.22816 | 0.0 | 3.63 Comm | 0.062283 | 0.062283 | 0.062283 | 0.0 | 0.99 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.01 Other | | 0.4226 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25286 ave 25286 max 25286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25286 Ave neighs/atom = 217.983 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 : 359441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359441 -313.02717 -313.02717 14.055133 65.718181 -90.377928 66.825146 -313.02717 0 359500 -313.02723 -313.02723 0.012193675 1.0303376 0.6059228 -1.5996794 -313.02723 0 359600 -313.02723 -313.02723 0.33908558 0.011151398 0.068991017 0.93711431 -313.02723 0 359700 -313.02723 -313.02723 0.11409091 0.27337625 0.1818646 -0.11296813 -313.02723 0 359800 -313.02723 -313.02723 -0.27491323 0.44805992 -1.3784032 0.10560356 -313.02723 0 359900 -313.02723 -313.02723 -0.0084187074 -0.0264337 0.0049640928 -0.0037865152 -313.02723 0 359992 -313.02723 -313.02723 -0.00036438708 0.0015057563 -0.00036247046 -0.0022364471 -313.02723 0 Loop time of 9.22302 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.027165314 -313.027229089 -313.027229089 Force two-norm initial, final = 0.160787 4.30483e-06 Force max component initial, final = 0.109668 2.71374e-06 Final line search alpha, max atom move = 1 2.71374e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3729 | 8.3729 | 8.3729 | 0.0 | 90.78 Neigh | 0.064849 | 0.064849 | 0.064849 | 0.0 | 0.70 Comm | 0.20495 | 0.20495 | 0.20495 | 0.0 | 2.22 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.01 Other | | 0.5791 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359992 -312.9869 -312.9869 50.669193 -29.50644 -64.506254 246.02027 -312.9869 0 360000 -312.98728 -312.98728 17.325768 -23.180948 21.51282 53.645431 -312.98728 0 360100 -312.9874 -312.9874 0.18475208 0.98155376 -0.37494721 -0.0523503 -312.9874 0 360200 -312.9874 -312.9874 0.074812905 1.4244358 -0.81000512 -0.38999197 -312.9874 0 360300 -312.9874 -312.9874 0.37615065 0.28400184 0.012715915 0.83173421 -312.9874 0 360400 -312.9874 -312.9874 -0.10716722 0.006182138 -0.077690509 -0.24999329 -312.9874 0 360500 -312.9874 -312.9874 -0.078698094 -0.057197528 -0.028298014 -0.15059874 -312.9874 0 360600 -312.9874 -312.9874 -0.061369066 -0.080147962 -0.0026878333 -0.1012714 -312.9874 0 360700 -312.9874 -312.9874 -0.001786057 -0.0056825218 0.011035071 -0.01071072 -312.9874 0 360800 -312.9874 -312.9874 -0.0073622918 -0.006340404 -0.0069664541 -0.0087800174 -312.9874 0 360900 -312.9874 -312.9874 -1.386478e-05 0.0011488937 -0.002198045 0.0010075569 -312.9874 0 360950 -312.9874 -312.9874 -0.00046976021 -0.00084384247 0.00027991647 -0.00084535462 -312.9874 0 Loop time of 15.9948 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.986896978 -312.987403094 -312.987403094 Force two-norm initial, final = 0.323235 2.04507e-06 Force max component initial, final = 0.298538 1.02572e-06 Final line search alpha, max atom move = 1 1.02572e-06 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.626 | 14.626 | 14.626 | 0.0 | 91.44 Neigh | 0.20624 | 0.20624 | 0.20624 | 0.0 | 1.29 Comm | 0.30564 | 0.30564 | 0.30564 | 0.0 | 1.91 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.001894 | 0.001894 | 0.001894 | 0.0 | 0.01 Other | | 0.8548 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25273 ave 25273 max 25273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25273 Ave neighs/atom = 217.871 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360950 -312.92099 -312.92099 150.28306 -73.11625 6.8194696 517.14596 -312.92099 0 361000 -312.92265 -312.92265 15.017225 22.643294 15.651604 6.7567781 -312.92265 0 361100 -312.92273 -312.92273 -1.3977851 -1.4514293 1.9256483 -4.6675743 -312.92273 0 361200 -312.92273 -312.92273 -0.42141768 -0.45287494 -2.0240561 1.212678 -312.92273 0 361300 -312.92273 -312.92273 0.20933625 0.54695423 -0.084797024 0.16585155 -312.92273 0 361400 -312.92273 -312.92273 -0.11866928 -0.13380313 0.014133893 -0.23633862 -312.92273 0 361500 -312.92273 -312.92273 -0.037910898 0.010257608 0.060057399 -0.1840477 -312.92273 0 361600 -312.92273 -312.92273 -0.043528558 -0.14193715 -0.02307421 0.034425682 -312.92273 0 361700 -312.92273 -312.92273 -0.007643958 0.091274886 -0.14652305 0.032316294 -312.92273 0 361800 -312.92273 -312.92273 -0.00021586162 -0.00042518771 -0.0001250629 -9.7334241e-05 -312.92273 0 361900 -312.92273 -312.92273 -1.535252e-06 -1.8884601e-06 2.7083791e-07 -2.9881338e-06 -312.92273 0 362000 -312.92273 -312.92273 1.6303638e-08 8.9950535e-09 2.5595746e-09 3.7356285e-08 -312.92273 0 362096 -312.92273 -312.92273 -8.7012616e-09 -1.368863e-08 -2.8722387e-08 1.6307232e-08 -312.92273 0 Loop time of 19.1436 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 = -312.920991621 -312.922728912 -312.922728912 Force two-norm initial, final = 0.652341 4.40834e-11 Force max component initial, final = 0.627585 3.48626e-11 Final line search alpha, max atom move = 1 3.48626e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.561 | 17.561 | 17.561 | 0.0 | 91.73 Neigh | 0.19058 | 0.19058 | 0.19058 | 0.0 | 1.00 Comm | 0.4221 | 0.4221 | 0.4221 | 0.0 | 2.20 Output | 0.020783 | 0.020783 | 0.020783 | 0.0 | 0.11 Modify | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.01 Other | | 0.9469 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 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 : 362096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362096 -312.83675 -312.83675 187.66992 -119.76147 7.9544426 674.81679 -312.83675 0 362100 -312.83814 -312.83814 -509.41021 -465.7698 -790.69943 -271.76141 -312.83814 0 362200 -312.83955 -312.83955 -6.7028374 -14.663675 -4.2196081 -1.2252287 -312.83955 0 362300 -312.83955 -312.83955 -1.6051218 -0.50904619 -2.6485755 -1.6577438 -312.83955 0 362400 -312.83955 -312.83955 0.28634397 0.25076875 0.39963953 0.20862363 -312.83955 0 362500 -312.83955 -312.83955 -0.2389556 -0.11142986 -0.44128452 -0.16415243 -312.83955 0 362600 -312.83955 -312.83955 -0.00029912485 -0.00067428522 -0.00074429154 0.0005212022 -312.83955 0 362608 -312.83955 -312.83955 -0.00017619372 -0.0011973163 0.00048465081 0.00018408433 -312.83955 0 Loop time of 8.74597 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.836746507 -312.83955314 -312.83955314 Force two-norm initial, final = 0.855598 2.26559e-06 Force max component initial, final = 0.819112 1.45397e-06 Final line search alpha, max atom move = 1 1.45397e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8807 | 7.8807 | 7.8807 | 0.0 | 90.11 Neigh | 0.31498 | 0.31498 | 0.31498 | 0.0 | 3.60 Comm | 0.14437 | 0.14437 | 0.14437 | 0.0 | 1.65 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.01 Other | | 0.4047 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 52 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 : 362608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362608 -312.7412 -312.7412 122.33474 -231.40688 -51.275775 649.68688 -312.7412 0 362700 -312.74424 -312.74424 -4.1371377 5.7507022 -14.025887 -4.1362279 -312.74424 0 362800 -312.74428 -312.74428 -0.19139111 -0.28234158 -0.28750856 -0.0043232037 -312.74428 0 362900 -312.74428 -312.74428 0.089939455 0.55828851 -0.15870302 -0.12976712 -312.74428 0 363000 -312.74429 -312.74429 -0.35661913 -0.58136739 -0.49325593 0.004765945 -312.74429 0 363084 -312.74429 -312.74429 -0.0017911127 0.012175456 -0.0015720243 -0.01597677 -312.74429 0 Loop time of 8.26903 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.741199917 -312.744285038 -312.744285038 Force two-norm initial, final = 0.868328 2.45906e-05 Force max component initial, final = 0.788816 1.93942e-05 Final line search alpha, max atom move = 1 1.93942e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3121 | 7.3121 | 7.3121 | 0.0 | 88.43 Neigh | 0.42916 | 0.42916 | 0.42916 | 0.0 | 5.19 Comm | 0.20924 | 0.20924 | 0.20924 | 0.0 | 2.53 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.01 Other | | 0.3174 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 363084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363084 -312.63981 -312.63981 130.82259 -295.2795 12.956257 674.79102 -312.63981 0 363100 -312.64262 -312.64262 23.253282 25.261839 22.876555 21.621453 -312.64262 0 363200 -312.64317 -312.64317 -11.734197 -15.650829 -19.169022 -0.38274157 -312.64317 0 363300 -312.64319 -312.64319 0.77162125 0.71042757 1.710925 -0.10648881 -312.64319 0 363400 -312.64319 -312.64319 0.48529239 1.2321417 0.14495214 0.078783283 -312.64319 0 363500 -312.64319 -312.64319 0.078478179 -0.17604711 0.15863556 0.25284609 -312.64319 0 363600 -312.64319 -312.64319 0.0014803657 0.0016638832 0.0032808301 -0.00050361617 -312.64319 0 363700 -312.64319 -312.64319 -5.0927972e-06 0.00083474931 0.00014415211 -0.00099417981 -312.64319 0 363800 -312.64319 -312.64319 1.2097492e-06 5.0947413e-06 -2.4276364e-06 9.6214266e-07 -312.64319 0 363846 -312.64319 -312.64319 -3.9222553e-09 -1.7186223e-07 1.533268e-07 6.7686715e-09 -312.64319 0 Loop time of 13.051 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.639806557 -312.64319302 -312.64319302 Force two-norm initial, final = 0.925231 2.16767e-09 Force max component initial, final = 0.819447 5.82052e-10 Final line search alpha, max atom move = 1 5.82052e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 88.46 Neigh | 0.47301 | 0.47301 | 0.47301 | 0.0 | 3.62 Comm | 0.3075 | 0.3075 | 0.3075 | 0.0 | 2.36 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.01 Other | | 0.7232 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363846 -312.53815 -312.53815 133.63522 -305.25982 23.586277 682.5792 -312.53815 0 363900 -312.5414 -312.5414 -5.1070946 -14.890223 18.31794 -18.749001 -312.5414 0 364000 -312.54151 -312.54151 0.66266911 0.26802202 0.93554173 0.78444357 -312.54151 0 364100 -312.54151 -312.54151 -0.03807854 -0.73960457 1.3434138 -0.7180449 -312.54151 0 364200 -312.54151 -312.54151 -0.0046459289 -0.004010358 -0.0050327743 -0.0048946545 -312.54151 0 364300 -312.54151 -312.54151 -0.00033348671 -0.0046043806 -0.0011864768 0.0047903974 -312.54151 0 364372 -312.54151 -312.54151 -3.8190363e-06 2.4337285e-05 5.9641307e-06 -4.1758525e-05 -312.54151 0 Loop time of 9.01086 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.53814975 -312.541511501 -312.541511501 Force two-norm initial, final = 0.938803 1.54283e-07 Force max component initial, final = 0.829072 5.07118e-08 Final line search alpha, max atom move = 1 5.07118e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9339 | 7.9339 | 7.9339 | 0.0 | 88.05 Neigh | 0.29083 | 0.29083 | 0.29083 | 0.0 | 3.23 Comm | 0.17855 | 0.17855 | 0.17855 | 0.0 | 1.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.01 Other | | 0.6064 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 364372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364372 -312.44236 -312.44236 181.44431 -229.51657 61.56455 712.28493 -312.44236 0 364400 -312.44533 -312.44533 -2.0349267 0.84284152 -7.0319119 0.084290304 -312.44533 0 364500 -312.44574 -312.44574 1.6656606 11.459562 -7.2095937 0.74701306 -312.44574 0 364600 -312.44576 -312.44576 -4.500306 -8.3480303 -7.9520134 2.7991255 -312.44576 0 364700 -312.44577 -312.44577 -0.46205246 -1.9004363 -0.72365796 1.2379369 -312.44577 0 364800 -312.44577 -312.44577 0.032374052 0.07327198 0.11035297 -0.086502799 -312.44577 0 364900 -312.44577 -312.44577 0.0057513941 0.011226187 0.014439447 -0.0084114514 -312.44577 0 364992 -312.44577 -312.44577 0.0023039852 -0.0037224554 0.0067921603 0.0038422508 -312.44577 0 Loop time of 10.8785 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.442355753 -312.445769928 -312.445769928 Force two-norm initial, final = 0.940307 1.28684e-05 Force max component initial, final = 0.865337 8.25368e-06 Final line search alpha, max atom move = 1 8.25368e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3627 | 9.3627 | 9.3627 | 0.0 | 86.07 Neigh | 0.56606 | 0.56606 | 0.56606 | 0.0 | 5.20 Comm | 0.2202 | 0.2202 | 0.2202 | 0.0 | 2.02 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.20 Other | | 0.7077 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 125 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 : 364992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364992 -312.35918 -312.35918 165.44153 -201.49819 61.343288 636.47949 -312.35918 0 365000 -312.36104 -312.36104 236.75982 140.49981 421.78629 147.99337 -312.36104 0 365100 -312.36179 -312.36179 -2.0668657 -2.3570272 -1.1335748 -2.7099952 -312.36179 0 365200 -312.3618 -312.3618 2.3090568 1.8442401 3.7669338 1.3159966 -312.3618 0 365300 -312.3618 -312.3618 -0.19755169 -0.464359 -0.32292451 0.19462846 -312.3618 0 365400 -312.3618 -312.3618 -0.018188115 -0.017354813 -0.060643863 0.02343433 -312.3618 0 365500 -312.3618 -312.3618 -0.015580431 -0.0099157698 -0.020822511 -0.016003013 -312.3618 0 365600 -312.3618 -312.3618 -0.0050518713 -0.0067859717 0.00056301291 -0.0089326551 -312.3618 0 365629 -312.3618 -312.3618 0.0013730663 0.0041698471 -0.0026911921 0.002640544 -312.3618 0 Loop time of 10.7283 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.359181301 -312.361802139 -312.361802139 Force two-norm initial, final = 0.839601 9.72434e-06 Force max component initial, final = 0.773502 5.0697e-06 Final line search alpha, max atom move = 1 5.0697e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5465 | 9.5465 | 9.5465 | 0.0 | 88.98 Neigh | 0.23308 | 0.23308 | 0.23308 | 0.0 | 2.17 Comm | 0.20311 | 0.20311 | 0.20311 | 0.0 | 1.89 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.20 Other | | 0.7236 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 365629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365629 -312.29003 -312.29003 146.76295 -176.89745 29.534821 587.65149 -312.29003 0 365700 -312.29193 -312.29193 2.3438593 9.6567238 2.9874957 -5.6126416 -312.29193 0 365800 -312.29198 -312.29198 0.69057995 2.2887341 -0.82944978 0.61245551 -312.29198 0 365900 -312.29198 -312.29198 0.24303694 1.6751114 -0.65129254 -0.29470802 -312.29198 0 366000 -312.29198 -312.29198 -0.37662759 0.65227819 -3.7689989 1.9868379 -312.29198 0 366100 -312.29198 -312.29198 -0.089739463 0.13837214 -0.16949865 -0.23809187 -312.29198 0 366200 -312.29198 -312.29198 0.25213607 0.21644927 0.253959 0.28599993 -312.29198 0 366300 -312.29198 -312.29198 0.046555032 -0.38821976 -0.15570738 0.68359223 -312.29198 0 366400 -312.29198 -312.29198 0.087641712 0.021676533 -0.019357104 0.2606057 -312.29198 0 366500 -312.29198 -312.29198 0.0007948917 -0.012677571 0.009709532 0.0053527137 -312.29198 0 366521 -312.29198 -312.29198 0.00019167368 0.00076615752 0.00024357358 -0.00043471005 -312.29198 0 Loop time of 15.0311 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.290030197 -312.291984033 -312.291984033 Force two-norm initial, final = 0.765978 2.0668e-06 Force max component initial, final = 0.714347 9.31682e-07 Final line search alpha, max atom move = 1 9.31682e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.496 | 13.496 | 13.496 | 0.0 | 89.79 Neigh | 0.5245 | 0.5245 | 0.5245 | 0.0 | 3.49 Comm | 0.22384 | 0.22384 | 0.22384 | 0.0 | 1.49 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.15 Other | | 0.7639 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 366521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366521 -312.23715 -312.23715 31.117019 -227.69821 -12.704705 333.75397 -312.23715 0 366600 -312.23805 -312.23805 -6.8378796 -8.2709361 -5.5719873 -6.6707155 -312.23805 0 366700 -312.23806 -312.23806 -0.71396271 -1.066064 -2.7357962 1.6599721 -312.23806 0 366800 -312.23806 -312.23806 0.1424417 0.021441359 0.15501205 0.25087168 -312.23806 0 366900 -312.23806 -312.23806 0.014495829 0.07482316 -0.028718721 -0.0026169516 -312.23806 0 367000 -312.23806 -312.23806 0.0059170047 -0.026526629 0.013983325 0.030294319 -312.23806 0 367100 -312.23806 -312.23806 -0.036959137 -0.015561871 -0.094247704 -0.0010678356 -312.23806 0 367200 -312.23806 -312.23806 -0.037043364 -0.035863569 -0.023553304 -0.051713218 -312.23806 0 367300 -312.23806 -312.23806 0.045074245 0.040070078 0.029076368 0.066076288 -312.23806 0 367367 -312.23806 -312.23806 -6.708456e-05 -4.8330443e-06 -0.00064686802 0.00045044738 -312.23806 0 Loop time of 14.198 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.237154372 -312.238059004 -312.238059004 Force two-norm initial, final = 0.506468 9.80536e-07 Force max component initial, final = 0.405804 7.86573e-07 Final line search alpha, max atom move = 1 7.86573e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.758 | 12.758 | 12.758 | 0.0 | 89.86 Neigh | 0.24155 | 0.24155 | 0.24155 | 0.0 | 1.70 Comm | 0.2924 | 0.2924 | 0.2924 | 0.0 | 2.06 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.16 Other | | 0.8838 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 52 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 : 367367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367367 -312.20126 -312.20126 34.665045 -132.24651 13.921662 222.31998 -312.20126 0 367400 -312.20164 -312.20164 5.3082213 6.5794131 -4.6546501 13.999901 -312.20164 0 367500 -312.20166 -312.20166 -2.2417118 -3.0618545 1.5698802 -5.233161 -312.20166 0 367600 -312.20166 -312.20166 -0.070605854 0.5198531 -0.52369414 -0.20797651 -312.20166 0 367700 -312.20166 -312.20166 0.0024877602 0.0088877611 0.020990844 -0.022415325 -312.20166 0 367800 -312.20166 -312.20166 0.0011354036 0.0082077837 -0.0054201455 0.00061857238 -312.20166 0 367900 -312.20166 -312.20166 2.1285924e-06 3.0252324e-06 -3.2627058e-06 6.6232505e-06 -312.20166 0 367983 -312.20166 -312.20166 -4.1557087e-08 -1.765317e-07 1.5513558e-07 -1.0327515e-07 -312.20166 0 Loop time of 10.158 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.201258055 -312.201663114 -312.201663114 Force two-norm initial, final = 0.326063 3.14653e-10 Force max component initial, final = 0.270343 2.14698e-10 Final line search alpha, max atom move = 1 2.14698e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3779 | 9.3779 | 9.3779 | 0.0 | 92.32 Neigh | 0.099881 | 0.099881 | 0.099881 | 0.0 | 0.98 Comm | 0.14377 | 0.14377 | 0.14377 | 0.0 | 1.42 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.21 Other | | 0.5146 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367983 -312.18399 -312.18399 9.4421363 -74.435648 8.0141188 94.747938 -312.18399 0 368000 -312.18407 -312.18407 -14.45469 -31.025017 -2.8485679 -9.4904835 -312.18407 0 368100 -312.18407 -312.18407 0.23152454 -0.1633532 2.9338702 -2.0759434 -312.18407 0 368200 -312.18407 -312.18407 0.029747678 0.12153795 -0.3792259 0.34693099 -312.18407 0 368300 -312.18407 -312.18407 -0.012977101 -0.0996689 0.12625935 -0.065521749 -312.18407 0 368400 -312.18407 -312.18407 0.00069498381 -0.01278027 0.0051036447 0.0097615765 -312.18407 0 368500 -312.18407 -312.18407 1.4016116e-05 5.8887177e-05 -0.00011435056 9.7511734e-05 -312.18407 0 368600 -312.18407 -312.18407 2.1494899e-05 3.0931552e-05 2.4852205e-05 8.7009402e-06 -312.18407 0 368700 -312.18407 -312.18407 9.8217172e-09 -2.4523229e-09 -1.3428475e-08 4.534595e-08 -312.18407 0 368800 -312.18407 -312.18407 -1.3352702e-10 -6.2301489e-10 1.5404519e-10 6.838865e-11 -312.18407 0 368835 -312.18407 -312.18407 6.0212275e-10 -1.2943354e-09 6.441991e-11 3.0362838e-09 -312.18407 0 Loop time of 14.1135 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.183986946 -312.184074761 -312.184074761 Force two-norm initial, final = 0.152569 6.77401e-12 Force max component initial, final = 0.115222 3.69228e-12 Final line search alpha, max atom move = 1 3.69228e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.924 | 12.924 | 12.924 | 0.0 | 91.57 Neigh | 0.074989 | 0.074989 | 0.074989 | 0.0 | 0.53 Comm | 0.20043 | 0.20043 | 0.20043 | 0.0 | 1.42 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.02204 | 0.02204 | 0.02204 | 0.0 | 0.16 Other | | 0.8917 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 368835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368835 -312.18465 -312.18465 -54.041545 -43.166975 -10.102975 -108.85468 -312.18465 0 368900 -312.18472 -312.18472 2.3114658 6.3579919 1.2856272 -0.70922175 -312.18472 0 369000 -312.18473 -312.18473 -0.80223234 1.1164293 -4.1916631 0.66853678 -312.18473 0 369100 -312.18473 -312.18473 0.81471374 3.2691734 0.65450782 -1.47954 -312.18473 0 369200 -312.18473 -312.18473 0.15233747 0.084895202 0.074515126 0.29760209 -312.18473 0 369300 -312.18473 -312.18473 0.18183682 0.18619912 0.47247865 -0.11316731 -312.18473 0 369400 -312.18473 -312.18473 -0.060002997 0.26659777 -0.53659825 0.089991481 -312.18473 0 369500 -312.18473 -312.18473 -0.0034327999 -0.11016591 -0.069589437 0.16945695 -312.18473 0 369600 -312.18473 -312.18473 0.00019192403 0.0014811974 -0.0045458852 0.0036404599 -312.18473 0 369700 -312.18473 -312.18473 0.00030021993 0.00047378628 0.00033710096 8.9772534e-05 -312.18473 0 369800 -312.18473 -312.18473 5.0608535e-07 2.8986347e-06 9.3431277e-07 -2.3146915e-06 -312.18473 0 369900 -312.18473 -312.18473 -8.695179e-09 -6.9655176e-09 -1.5838001e-08 -3.282018e-09 -312.18473 0 369956 -312.18473 -312.18473 -4.3117794e-09 3.3352993e-10 -9.4955656e-09 -3.7733026e-09 -312.18473 0 Loop time of 18.5011 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.184650875 -312.184732644 -312.184732644 Force two-norm initial, final = 0.144669 1.93903e-11 Force max component initial, final = 0.13238 1.15467e-11 Final line search alpha, max atom move = 1 1.15467e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.693 | 16.693 | 16.693 | 0.0 | 90.22 Neigh | 0.24049 | 0.24049 | 0.24049 | 0.0 | 1.30 Comm | 0.37849 | 0.37849 | 0.37849 | 0.0 | 2.05 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.01 Other | | 1.187 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 32 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 : 369956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369956 -312.20459 -312.20459 -79.625161 15.825559 -44.644361 -210.05668 -312.20459 0 370000 -312.20482 -312.20482 8.5186913 2.8081105 25.953283 -3.2053196 -312.20482 0 370100 -312.20487 -312.20487 1.4660337 0.72083311 -1.9625566 5.6398247 -312.20487 0 370200 -312.20487 -312.20487 -1.7074564 -1.8477352 -2.0461749 -1.228459 -312.20487 0 370300 -312.20487 -312.20487 -0.18253342 -0.18931108 -0.19372719 -0.164562 -312.20487 0 370400 -312.20487 -312.20487 0.0055368084 0.007027433 -0.0088646287 0.018447621 -312.20487 0 370477 -312.20487 -312.20487 -0.036120835 -0.04759297 -0.014489111 -0.046280422 -312.20487 0 Loop time of 8.81 on 1 procs for 521 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 = -312.204586118 -312.204874878 -312.204874878 Force two-norm initial, final = 0.267363 8.61462e-05 Force max component initial, final = 0.255433 5.78633e-05 Final line search alpha, max atom move = 1 5.78633e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9361 | 7.9361 | 7.9361 | 0.0 | 90.08 Neigh | 0.26985 | 0.26985 | 0.26985 | 0.0 | 3.06 Comm | 0.18514 | 0.18514 | 0.18514 | 0.0 | 2.10 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.24 Other | | 0.3973 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 370477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370477 -312.24456 -312.24456 -106.73935 72.726843 -52.833523 -340.11137 -312.24456 0 370500 -312.24511 -312.24511 -20.876265 -32.285176 -13.597141 -16.746478 -312.24511 0 370600 -312.2452 -312.2452 -1.8611044 1.1277675 -5.9592788 -0.75180197 -312.2452 0 370700 -312.24521 -312.24521 0.19258971 1.2482743 -2.19578 1.5252747 -312.24521 0 370800 -312.24521 -312.24521 0.56612023 0.69117729 -0.035809449 1.0429929 -312.24521 0 370900 -312.24521 -312.24521 -0.046361633 -0.034744815 -0.077709544 -0.026630541 -312.24521 0 371000 -312.24521 -312.24521 -0.011378204 -0.028390263 -0.001003643 -0.0047407049 -312.24521 0 371100 -312.24521 -312.24521 -0.010902965 -0.016659924 -0.0052506425 -0.010798329 -312.24521 0 371200 -312.24521 -312.24521 -3.1999475e-06 -4.6168325e-05 5.2545027e-05 -1.5976545e-05 -312.24521 0 371300 -312.24521 -312.24521 3.5892922e-09 7.8870665e-09 -8.4177136e-09 1.1298524e-08 -312.24521 0 371400 -312.24521 -312.24521 9.8019837e-10 7.1064454e-10 -8.0394214e-10 3.0338927e-09 -312.24521 0 Loop time of 15.5375 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.244558074 -312.245207335 -312.245207335 Force two-norm initial, final = 0.437907 8.02739e-12 Force max component initial, final = 0.4135 3.68857e-12 Final line search alpha, max atom move = 1 3.68857e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.104 | 14.104 | 14.104 | 0.0 | 90.77 Neigh | 0.32223 | 0.32223 | 0.32223 | 0.0 | 2.07 Comm | 0.28899 | 0.28899 | 0.28899 | 0.0 | 1.86 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.01 Other | | 0.8206 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 371400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371400 -312.30202 -312.30202 -61.561611 182.8095 11.303745 -378.79808 -312.30202 0 371500 -312.30303 -312.30303 -0.071887682 8.0956686 -1.2626621 -7.0486695 -312.30303 0 371600 -312.30303 -312.30303 0.16438709 0.22507062 0.17212925 0.095961414 -312.30303 0 371700 -312.30303 -312.30303 -0.044629388 -0.049521815 -0.0051754076 -0.079190941 -312.30303 0 371800 -312.30303 -312.30303 0.0022736025 0.0041208806 0.0031095758 -0.00040964891 -312.30303 0 371900 -312.30303 -312.30303 0.00010551912 -0.00057749964 -0.00033340525 0.0012274622 -312.30303 0 372000 -312.30303 -312.30303 3.828369e-07 2.9924089e-06 -3.3773809e-06 1.5334827e-06 -312.30303 0 372025 -312.30303 -312.30303 -8.2696553e-08 -4.4447171e-07 -4.8582421e-07 6.8220626e-07 -312.30303 0 Loop time of 10.5681 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.302018615 -312.3030347 -312.3030347 Force two-norm initial, final = 0.52708 1.76059e-09 Force max component initial, final = 0.460457 8.29352e-10 Final line search alpha, max atom move = 1 8.29352e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5815 | 9.5815 | 9.5815 | 0.0 | 90.66 Neigh | 0.29749 | 0.29749 | 0.29749 | 0.0 | 2.81 Comm | 0.20365 | 0.20365 | 0.20365 | 0.0 | 1.93 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.01759 | 0.01759 | 0.01759 | 0.0 | 0.17 Other | | 0.4677 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 372025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372025 -312.3752 -312.3752 -108.10075 190.07176 -28.320425 -486.0536 -312.3752 0 372100 -312.37688 -312.37688 1.8294988 10.000152 3.6932684 -8.2049241 -312.37688 0 372200 -312.3769 -312.3769 0.86039301 -0.68684452 2.0016005 1.2664231 -312.3769 0 372300 -312.3769 -312.3769 -1.2409236 -0.24660884 -0.60312682 -2.8730352 -312.3769 0 372400 -312.3769 -312.3769 -0.092997356 -0.12868945 -0.15649437 0.0061917536 -312.3769 0 372500 -312.3769 -312.3769 0.02720421 -0.024407489 -0.048041134 0.15406125 -312.3769 0 372600 -312.3769 -312.3769 0.0072581778 0.036355842 0.01062674 -0.025208049 -312.3769 0 372700 -312.3769 -312.3769 -0.020637676 -0.01055472 -0.032032255 -0.019326053 -312.3769 0 372800 -312.3769 -312.3769 -1.056822e-06 6.9800904e-06 -8.0391594e-06 -2.1113971e-06 -312.3769 0 372828 -312.3769 -312.3769 -0.00013619519 -0.00015682428 -0.00010566145 -0.00014609983 -312.3769 0 Loop time of 13.7424 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.375197862 -312.376900133 -312.376900133 Force two-norm initial, final = 0.656242 2.9089e-07 Force max component initial, final = 0.590766 1.90546e-07 Final line search alpha, max atom move = 1 1.90546e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.215 | 12.215 | 12.215 | 0.0 | 88.89 Neigh | 0.43352 | 0.43352 | 0.43352 | 0.0 | 3.15 Comm | 0.34194 | 0.34194 | 0.34194 | 0.0 | 2.49 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.01 Other | | 0.75 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 372828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372828 -312.46094 -312.46094 -108.62954 260.7148 -26.082011 -560.52142 -312.46094 0 372900 -312.46323 -312.46323 -3.3247769 0.37787517 17.967414 -28.31962 -312.46323 0 373000 -312.46327 -312.46327 0.58381391 0.074740802 0.41716838 1.2595325 -312.46327 0 373100 -312.46327 -312.46327 0.059507725 0.38464363 -0.060067092 -0.14605337 -312.46327 0 373200 -312.46327 -312.46327 -0.0025095582 0.047026742 -0.031427724 -0.023127692 -312.46327 0 373300 -312.46327 -312.46327 8.1334329e-06 -5.6393724e-05 0.00011618546 -3.5391441e-05 -312.46327 0 373400 -312.46327 -312.46327 -5.5621609e-06 1.9601814e-06 -6.8939208e-06 -1.1752743e-05 -312.46327 0 373441 -312.46327 -312.46327 -8.1053851e-08 6.0125031e-08 -2.2265235e-07 -8.0634232e-08 -312.46327 0 Loop time of 10.399 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.460936151 -312.463270443 -312.463270443 Force two-norm initial, final = 0.775923 3.29187e-10 Force max component initial, final = 0.681152 2.70541e-10 Final line search alpha, max atom move = 1 2.70541e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4433 | 9.4433 | 9.4433 | 0.0 | 90.81 Neigh | 0.31442 | 0.31442 | 0.31442 | 0.0 | 3.02 Comm | 0.15842 | 0.15842 | 0.15842 | 0.0 | 1.52 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.041914 | 0.041914 | 0.041914 | 0.0 | 0.40 Other | | 0.4408 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373441 -312.5559 -312.5559 -91.336159 315.34488 -5.6296344 -583.72372 -312.5559 0 373500 -312.55858 -312.55858 -8.5905038 -7.843725 -15.406046 -2.5217403 -312.55858 0 373600 -312.55864 -312.55864 -0.94347342 -0.96009766 0.043351051 -1.9136737 -312.55864 0 373700 -312.55864 -312.55864 0.1761959 -0.35761795 0.23998062 0.64622503 -312.55864 0 373800 -312.55864 -312.55864 0.11731353 1.4725722 -0.63516119 -0.48547045 -312.55864 0 373900 -312.55864 -312.55864 -0.024057147 -0.0077917303 -0.042000979 -0.022378731 -312.55864 0 373964 -312.55864 -312.55864 -0.0032262082 -0.014843037 -0.0055587375 0.01072315 -312.55864 0 Loop time of 8.95093 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.555901209 -312.558638291 -312.558638291 Force two-norm initial, final = 0.832842 2.35991e-05 Force max component initial, final = 0.709213 1.80262e-05 Final line search alpha, max atom move = 1 1.80262e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0544 | 8.0544 | 8.0544 | 0.0 | 89.98 Neigh | 0.27726 | 0.27726 | 0.27726 | 0.0 | 3.10 Comm | 0.12937 | 0.12937 | 0.12937 | 0.0 | 1.45 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.01 Other | | 0.4887 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 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 : 373964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373964 -312.65573 -312.65573 -95.793649 321.24148 -0.36545918 -608.25697 -312.65573 0 374000 -312.6586 -312.6586 -107.11419 -61.510625 -153.91645 -105.9155 -312.6586 0 374100 -312.65881 -312.65881 -0.757617 -2.1136638 -0.24469849 0.085511249 -312.65881 0 374200 -312.65882 -312.65882 -0.017672107 0.19431413 1.1102102 -1.3575407 -312.65882 0 374300 -312.65882 -312.65882 -0.33430719 -0.45386544 -0.42007754 -0.12897858 -312.65882 0 374400 -312.65882 -312.65882 0.0051957861 0.012355033 0.040915869 -0.037683544 -312.65882 0 374500 -312.65882 -312.65882 -7.1539224e-06 0.00051058449 0.00052353596 -0.0010555822 -312.65882 0 374600 -312.65882 -312.65882 4.2454408e-06 1.6831074e-05 -1.2431004e-05 8.3362529e-06 -312.65882 0 374658 -312.65882 -312.65882 6.7807535e-09 2.1072792e-07 -5.5576204e-07 3.6537637e-07 -312.65882 0 Loop time of 11.887 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.655733611 -312.658817594 -312.658817594 Force two-norm initial, final = 0.86399 2.95024e-09 Force max component initial, final = 0.738898 6.75051e-10 Final line search alpha, max atom move = 1 6.75051e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 88.13 Neigh | 0.39752 | 0.39752 | 0.39752 | 0.0 | 3.34 Comm | 0.2375 | 0.2375 | 0.2375 | 0.0 | 2.00 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.01 Other | | 0.7738 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 374658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374658 -312.75523 -312.75523 -80.13324 315.7743 37.958728 -594.13275 -312.75523 0 374700 -312.75805 -312.75805 -47.684443 -114.79662 -56.496529 28.239823 -312.75805 0 374800 -312.75836 -312.75836 -4.070171 -11.910471 0.33811501 -0.63815707 -312.75836 0 374900 -312.75837 -312.75837 -0.27805724 0.22042611 -1.2557723 0.2011745 -312.75837 0 375000 -312.75837 -312.75837 -1.7394231 1.2942957 -3.2387866 -3.2737783 -312.75837 0 375100 -312.75837 -312.75837 -0.21401323 -0.24210046 0.13029465 -0.53023387 -312.75837 0 375200 -312.75837 -312.75837 0.0066447423 -0.0043868645 -0.022162364 0.046483455 -312.75837 0 375300 -312.75837 -312.75837 0.015666866 0.094895968 0.015857045 -0.063752414 -312.75837 0 375400 -312.75837 -312.75837 0.0008632418 4.4092209e-06 -0.0013688047 0.0039541209 -312.75837 0 375462 -312.75837 -312.75837 0.00034581747 0.0025121361 0.0029972885 -0.0044719722 -312.75837 0 Loop time of 14.0087 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.755225226 -312.758371547 -312.758371547 Force two-norm initial, final = 0.846681 7.58297e-06 Force max component initial, final = 0.721592 5.43239e-06 Final line search alpha, max atom move = 1 5.43239e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.38 | 12.38 | 12.38 | 0.0 | 88.37 Neigh | 0.61029 | 0.61029 | 0.61029 | 0.0 | 4.36 Comm | 0.30764 | 0.30764 | 0.30764 | 0.0 | 2.20 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.01 Other | | 0.7091 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 375462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375462 -312.84848 -312.84848 -84.883484 257.05857 60.429037 -572.13806 -312.84848 0 375500 -312.85111 -312.85111 -27.412499 -29.007666 -73.770073 20.540242 -312.85111 0 375600 -312.8513 -312.8513 -0.69841151 -0.59022044 2.3790377 -3.8840518 -312.8513 0 375700 -312.8513 -312.8513 -0.97035178 -1.4275921 -1.6095507 0.12608754 -312.8513 0 375800 -312.8513 -312.8513 -0.29175843 -1.2554613 -0.24547125 0.62565722 -312.8513 0 375900 -312.8513 -312.8513 -0.11339683 0.08286868 -0.29851927 -0.12453989 -312.8513 0 376000 -312.8513 -312.8513 0.22742445 0.25969531 0.15726604 0.26531199 -312.8513 0 376100 -312.8513 -312.8513 -0.051614737 0.01835043 -0.055216844 -0.1179778 -312.8513 0 376200 -312.8513 -312.8513 0.049857418 0.053151581 0.048735689 0.047684985 -312.8513 0 376300 -312.8513 -312.8513 0.00039887079 0.00029922339 0.00035560111 0.00054178786 -312.8513 0 376400 -312.8513 -312.8513 8.5333631e-07 1.4949404e-05 3.440671e-07 -1.2733462e-05 -312.8513 0 376500 -312.8513 -312.8513 7.6207101e-08 1.357486e-09 -1.3746196e-09 2.2863844e-07 -312.8513 0 376600 -312.8513 -312.8513 -3.2441645e-09 -3.8524808e-09 -1.0357042e-08 4.4770291e-09 -312.8513 0 376698 -312.8513 -312.8513 -1.896393e-09 -2.9120075e-09 -1.1491427e-09 -1.6280289e-09 -312.8513 0 Loop time of 20.7814 on 1 procs for 1236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.848478659 -312.851303156 -312.851303156 Force two-norm initial, final = 0.79162 5.18028e-12 Force max component initial, final = 0.694743 3.53457e-12 Final line search alpha, max atom move = 1 3.53457e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.847 | 18.847 | 18.847 | 0.0 | 90.69 Neigh | 0.27869 | 0.27869 | 0.27869 | 0.0 | 1.34 Comm | 0.49874 | 0.49874 | 0.49874 | 0.0 | 2.40 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.022866 | 0.022866 | 0.022866 | 0.0 | 0.11 Other | | 1.133 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 376698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376698 -312.92898 -312.92898 -149.84627 138.90786 9.7624791 -598.20915 -312.92898 0 376700 -312.92918 -312.92918 -74.06174 -119.77307 -107.86664 5.4544959 -312.92918 0 376800 -312.9314 -312.9314 0.59219004 -5.1270346 10.243811 -3.3402064 -312.9314 0 376900 -312.93143 -312.93143 -0.18783162 -0.6681777 -1.3963485 1.5010313 -312.93143 0 377000 -312.93144 -312.93144 0.013381468 1.4514811 0.6326295 -2.0439662 -312.93144 0 377100 -312.93144 -312.93144 0.040244509 -0.15443649 -0.26014641 0.53531643 -312.93144 0 377200 -312.93144 -312.93144 0.056456399 -0.16492224 0.18790712 0.14638432 -312.93144 0 377255 -312.93144 -312.93144 -0.0013149493 -0.044426778 0.050105923 -0.0096239929 -312.93144 0 Loop time of 9.69516 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.928982187 -312.931435502 -312.931435502 Force two-norm initial, final = 0.767495 8.33933e-05 Force max component initial, final = 0.726272 6.08208e-05 Final line search alpha, max atom move = 1 6.08208e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5262 | 8.5262 | 8.5262 | 0.0 | 87.94 Neigh | 0.47858 | 0.47858 | 0.47858 | 0.0 | 4.94 Comm | 0.18638 | 0.18638 | 0.18638 | 0.0 | 1.92 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.01 Other | | 0.5026 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 Neighbor list builds = 92 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 : 377255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377255 -312.99066 -312.99066 -127.1409 57.453927 4.2834858 -443.1601 -312.99066 0 377300 -312.99204 -312.99204 12.011777 13.534437 8.0173195 14.483575 -312.99204 0 377400 -312.99215 -312.99215 1.4258013 8.7724238 -1.2794453 -3.2155747 -312.99215 0 377500 -312.99215 -312.99215 -0.62079979 0.92225092 -0.70302005 -2.0816302 -312.99215 0 377600 -312.99215 -312.99215 -0.22059183 -0.18129583 0.92359708 -1.4040767 -312.99215 0 377700 -312.99215 -312.99215 -0.026750881 -0.35350833 0.22867783 0.044577859 -312.99215 0 377800 -312.99215 -312.99215 -0.012790059 -0.019780771 -0.008456092 -0.010133313 -312.99215 0 377871 -312.99215 -312.99215 6.9870708e-06 0.00017012644 -0.00019578973 4.6624498e-05 -312.99215 0 Loop time of 10.6027 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.990658142 -312.992154782 -312.992154782 Force two-norm initial, final = 0.560458 3.69673e-07 Force max component initial, final = 0.537902 2.37602e-07 Final line search alpha, max atom move = 1 2.37602e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1447 | 9.1447 | 9.1447 | 0.0 | 86.25 Neigh | 0.4713 | 0.4713 | 0.4713 | 0.0 | 4.45 Comm | 0.22941 | 0.22941 | 0.22941 | 0.0 | 2.16 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.20 Other | | 0.7355 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 377871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377871 -313.02691 -313.02691 -42.905391 18.823909 66.737664 -214.27775 -313.02691 0 377900 -313.02727 -313.02727 10.075039 3.2328559 11.81313 15.179131 -313.02727 0 378000 -313.02731 -313.02731 -3.8536995 -1.1222976 -4.5605753 -5.8782256 -313.02731 0 378100 -313.02732 -313.02732 -1.1573959 -2.8982571 0.03718042 -0.61111099 -313.02732 0 378200 -313.02732 -313.02732 0.0058940246 -0.12601079 -0.29547118 0.43916404 -313.02732 0 378300 -313.02732 -313.02732 0.13758354 -0.35728345 0.38192001 0.38811405 -313.02732 0 378400 -313.02732 -313.02732 0.027876223 0.07022349 0.036539922 -0.023134743 -313.02732 0 378500 -313.02732 -313.02732 0.0029787381 0.0037139646 0.0019241521 0.0032980976 -313.02732 0 378600 -313.02732 -313.02732 9.8777058e-05 3.9179333e-05 2.7940338e-05 0.0002292115 -313.02732 0 378681 -313.02732 -313.02732 -1.5103931e-06 -2.1631093e-06 -1.8058097e-06 -5.6226018e-07 -313.02732 0 Loop time of 13.6488 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.026907136 -313.027316572 -313.027316572 Force two-norm initial, final = 0.284608 6.88317e-09 Force max component initial, final = 0.260036 2.62478e-09 Final line search alpha, max atom move = 1 2.62478e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 90.59 Neigh | 0.39328 | 0.39328 | 0.39328 | 0.0 | 2.88 Comm | 0.18068 | 0.18068 | 0.18068 | 0.0 | 1.32 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.01 Other | | 0.7087 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 378681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378681 -313.03355 -313.03355 -6.9512155 -75.570175 93.32422 -38.607692 -313.03355 0 378700 -313.03359 -313.03359 -0.22341943 1.1869852 3.2608814 -5.1181249 -313.03359 0 378800 -313.03359 -313.03359 -0.86480679 0.024120234 -0.20197664 -2.416564 -313.03359 0 378900 -313.03359 -313.03359 0.2453029 0.18036208 0.94031464 -0.38476801 -313.03359 0 379000 -313.03359 -313.03359 -0.13508805 -0.25046654 -0.098227232 -0.056570393 -313.03359 0 379100 -313.03359 -313.03359 0.00069318649 0.00229493 -0.0022552736 0.0020399031 -313.03359 0 379200 -313.03359 -313.03359 2.9355092e-06 3.6349888e-05 -1.1335833e-05 -1.6207527e-05 -313.03359 0 379292 -313.03359 -313.03359 -4.4013358e-08 3.189139e-08 -1.043386e-07 -5.9592859e-08 -313.03359 0 Loop time of 10.0679 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033547942 -313.033590989 -313.033590989 Force two-norm initial, final = 0.154854 1.55474e-10 Force max component initial, final = 0.113246 1.26599e-10 Final line search alpha, max atom move = 1 1.26599e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.356 | 9.356 | 9.356 | 0.0 | 92.93 Neigh | 0.025523 | 0.025523 | 0.025523 | 0.0 | 0.25 Comm | 0.15448 | 0.15448 | 0.15448 | 0.0 | 1.53 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.017545 | 0.017545 | 0.017545 | 0.0 | 0.17 Other | | 0.5142 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 379292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379292 -313.01157 -313.01157 28.602619 -165.13397 116.74417 134.19766 -313.01157 0 379300 -313.0117 -313.0117 -44.40304 -3.2347178 -28.425779 -101.54862 -313.0117 0 379400 -313.01175 -313.01175 -1.0748999 -0.1232836 -0.82880844 -2.2726077 -313.01175 0 379500 -313.01175 -313.01175 -1.3126546 -2.184836 -1.6982434 -0.054884383 -313.01175 0 379600 -313.01175 -313.01175 -1.2824884 -2.0636853 -0.90882597 -0.87495378 -313.01175 0 379700 -313.01175 -313.01175 -0.11638646 0.033235362 -0.19982569 -0.18256905 -313.01175 0 379800 -313.01175 -313.01175 -0.48655805 -0.17173015 -0.80376249 -0.48418151 -313.01175 0 379900 -313.01175 -313.01175 -0.13839564 -0.19546652 -0.078438196 -0.14128222 -313.01175 0 380000 -313.01175 -313.01175 0.00014469725 0.016445933 -0.010440723 -0.0055711184 -313.01175 0 380079 -313.01175 -313.01175 8.3284599e-05 7.5096911e-06 0.00014288467 9.9459433e-05 -313.01175 0 Loop time of 13.1352 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.01156958 -313.011752076 -313.011752076 Force two-norm initial, final = 0.298467 9.78964e-07 Force max component initial, final = 0.200383 2.63005e-07 Final line search alpha, max atom move = 1 2.63005e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.118 | 12.118 | 12.118 | 0.0 | 92.26 Neigh | 0.15524 | 0.15524 | 0.15524 | 0.0 | 1.18 Comm | 0.22262 | 0.22262 | 0.22262 | 0.0 | 1.69 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.01 Other | | 0.6373 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 28 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 : 380079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380079 -312.96521 -312.96521 32.521197 -224.30156 133.85959 188.00556 -312.96521 0 380100 -312.96572 -312.96572 -7.707377 -9.7088387 0.73918635 -14.152479 -312.96572 0 380200 -312.96577 -312.96577 -0.1338802 -1.0655295 1.4849947 -0.82110584 -312.96577 0 380300 -312.96577 -312.96577 -0.32518934 -0.099918672 -0.89678932 0.021139957 -312.96577 0 380400 -312.96577 -312.96577 0.0047333284 -0.10688072 0.018495825 0.10258488 -312.96577 0 380500 -312.96577 -312.96577 -0.00011469841 -0.0002647403 -6.4557804e-05 -1.4797136e-05 -312.96577 0 380600 -312.96577 -312.96577 5.0132426e-07 4.5665941e-07 5.7494466e-07 4.723687e-07 -312.96577 0 380607 -312.96577 -312.96577 -1.0842201e-07 5.201992e-07 3.62819e-06 -4.4736552e-06 -312.96577 0 Loop time of 8.93657 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.965206733 -312.965774493 -312.965774493 Force two-norm initial, final = 0.402469 7.07526e-09 Force max component initial, final = 0.272192 5.42841e-09 Final line search alpha, max atom move = 1 5.42841e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0755 | 8.0755 | 8.0755 | 0.0 | 90.36 Neigh | 0.23032 | 0.23032 | 0.23032 | 0.0 | 2.58 Comm | 0.13242 | 0.13242 | 0.13242 | 0.0 | 1.48 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.24 Other | | 0.4766 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380607 -312.90216 -312.90216 146.86736 -215.719 161.21592 495.10516 -312.90216 0 380700 -312.90382 -312.90382 -22.875904 -13.908684 -39.583095 -15.135934 -312.90382 0 380800 -312.90384 -312.90384 -2.1792616 -1.8407677 -2.3000732 -2.3969439 -312.90384 0 380900 -312.90384 -312.90384 0.37717658 0.28735183 0.26070475 0.58347316 -312.90384 0 381000 -312.90384 -312.90384 -0.02435997 -0.024921082 -0.025815436 -0.022343393 -312.90384 0 381100 -312.90384 -312.90384 -0.00013173216 -0.00017773007 -0.00016380272 -5.3663707e-05 -312.90384 0 381200 -312.90384 -312.90384 -6.8766107e-06 -1.2137944e-05 -2.779251e-06 -5.7126373e-06 -312.90384 0 381253 -312.90384 -312.90384 1.9451943e-08 -3.6289699e-08 -1.4451259e-07 2.3915812e-07 -312.90384 0 Loop time of 11.052 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.902164888 -312.903838455 -312.903838455 Force two-norm initial, final = 0.699922 5.42972e-10 Force max component initial, final = 0.600853 2.90218e-10 Final line search alpha, max atom move = 1 2.90218e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5787 | 9.5787 | 9.5787 | 0.0 | 86.67 Neigh | 0.33762 | 0.33762 | 0.33762 | 0.0 | 3.05 Comm | 0.32826 | 0.32826 | 0.32826 | 0.0 | 2.97 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.01 Other | | 0.8059 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 64 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 : 381253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381253 -312.85439 -312.85439 86.815803 -10.452055 -147.9174 418.81686 -312.85439 0 381300 -312.85543 -312.85543 0.039561202 -8.7195599 -8.7831237 17.621367 -312.85543 0 381400 -312.85551 -312.85551 1.6893635 -2.2548604 1.2006509 6.1223 -312.85551 0 381500 -312.85552 -312.85552 -0.51930943 -2.7804577 -0.31835945 1.5408889 -312.85552 0 381600 -312.85552 -312.85552 -0.086080861 0.16754434 -0.1070755 -0.31871143 -312.85552 0 381700 -312.85552 -312.85552 -0.019342795 -0.053547175 0.0081321903 -0.012613401 -312.85552 0 381800 -312.85552 -312.85552 -0.0018700936 0.001189708 0.0026954567 -0.0094954454 -312.85552 0 381806 -312.85552 -312.85552 0.0040187726 -0.013131986 0.0078201554 0.017368148 -312.85552 0 Loop time of 9.68095 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.854391186 -312.855517456 -312.855517456 Force two-norm initial, final = 0.551539 2.85453e-05 Force max component initial, final = 0.508393 2.10799e-05 Final line search alpha, max atom move = 1 2.10799e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4913 | 8.4913 | 8.4913 | 0.0 | 87.71 Neigh | 0.37263 | 0.37263 | 0.37263 | 0.0 | 3.85 Comm | 0.21092 | 0.21092 | 0.21092 | 0.0 | 2.18 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.021508 | 0.021508 | 0.021508 | 0.0 | 0.22 Other | | 0.5844 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 381806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381806 -312.77468 -312.77468 114.37286 -270.93877 143.14139 470.91595 -312.77468 0 381900 -312.77669 -312.77669 -4.4072115 7.4061028 -11.84977 -8.7779676 -312.77669 0 382000 -312.77674 -312.77674 -1.1790585 -0.51404901 -3.4090144 0.38588799 -312.77674 0 382100 -312.77674 -312.77674 -0.87549873 1.2036123 -0.1159889 -3.7141196 -312.77674 0 382200 -312.77674 -312.77674 0.0080805887 -0.008814942 -0.00078443038 0.033841138 -312.77674 0 382300 -312.77674 -312.77674 0.0045803622 0.0077275561 0.00094756846 0.0050659621 -312.77674 0 382400 -312.77674 -312.77674 6.6158445e-06 -1.0644186e-05 2.1287532e-05 9.2041879e-06 -312.77674 0 382408 -312.77674 -312.77674 1.1467355e-05 -4.2055308e-05 0.00010522386 -2.8766483e-05 -312.77674 0 Loop time of 10.5387 on 1 procs for 602 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.774680649 -312.776738657 -312.776738657 Force two-norm initial, final = 0.706031 2.1734e-07 Force max component initial, final = 0.571727 1.27753e-07 Final line search alpha, max atom move = 1 1.27753e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0128 | 9.0128 | 9.0128 | 0.0 | 85.52 Neigh | 0.61244 | 0.61244 | 0.61244 | 0.0 | 5.81 Comm | 0.29235 | 0.29235 | 0.29235 | 0.0 | 2.77 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.01 Other | | 0.6197 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382408 -312.6936 -312.6936 118.10595 -310.28372 138.70884 525.89272 -312.6936 0 382500 -312.69585 -312.69585 8.4069552 14.008203 3.8604908 7.3521717 -312.69585 0 382600 -312.69586 -312.69586 -0.20045739 0.37142632 -1.9893597 1.0165612 -312.69586 0 382700 -312.69586 -312.69586 0.028823252 0.066966151 -0.31490429 0.33440789 -312.69586 0 382800 -312.69586 -312.69586 0.015284018 -0.010493005 0.062927369 -0.0065823088 -312.69586 0 382900 -312.69586 -312.69586 -0.0064393148 -0.035715804 0.031040566 -0.014642706 -312.69586 0 383000 -312.69586 -312.69586 0.00017205887 0.0008679013 0.0018782297 -0.0022299544 -312.69586 0 383044 -312.69586 -312.69586 0.00032094844 -0.0001984742 0.002123495 -0.00096217545 -312.69586 0 Loop time of 10.7293 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.69360413 -312.695864569 -312.695864569 Force two-norm initial, final = 0.783449 2.8571e-06 Force max component initial, final = 0.638592 2.57874e-06 Final line search alpha, max atom move = 1 2.57874e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6433 | 9.6433 | 9.6433 | 0.0 | 89.88 Neigh | 0.1672 | 0.1672 | 0.1672 | 0.0 | 1.56 Comm | 0.2603 | 0.2603 | 0.2603 | 0.0 | 2.43 Output | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.19 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.01 Other | | 0.6367 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 42 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 : 383044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383044 -312.61718 -312.61718 45.652141 -352.66652 59.021344 430.6016 -312.61718 0 383100 -312.619 -312.619 24.470312 13.394997 29.847354 30.168584 -312.619 0 383200 -312.61909 -312.61909 -0.0092806956 0.81622913 -1.2604257 0.41635447 -312.61909 0 383300 -312.61909 -312.61909 0.085121372 0.93852819 -0.28754568 -0.3956184 -312.61909 0 383400 -312.61909 -312.61909 0.14291863 -0.023108622 -0.091175951 0.54304047 -312.61909 0 383500 -312.61909 -312.61909 0.0045260738 0.0013557352 0.0075771257 0.0046453604 -312.61909 0 383600 -312.61909 -312.61909 5.5624501e-05 -7.0095501e-06 3.9669732e-05 0.00013421332 -312.61909 0 383624 -312.61909 -312.61909 2.9903335e-06 2.0308125e-06 1.6825428e-06 5.2576453e-06 -312.61909 0 Loop time of 10.1201 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.617182973 -312.619093881 -312.619093881 Force two-norm initial, final = 0.700812 9.05387e-09 Force max component initial, final = 0.522992 6.38486e-09 Final line search alpha, max atom move = 1 6.38486e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8969 | 8.8969 | 8.8969 | 0.0 | 87.91 Neigh | 0.52874 | 0.52874 | 0.52874 | 0.0 | 5.22 Comm | 0.15196 | 0.15196 | 0.15196 | 0.0 | 1.50 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.21 Other | | 0.5207 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 111 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 : 383624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383624 -312.55069 -312.55069 72.432674 -257.26866 61.846772 412.71991 -312.55069 0 383700 -312.55217 -312.55217 -3.2702286 -9.8687717 -9.4484461 9.506532 -312.55217 0 383800 -312.55219 -312.55219 0.38528549 0.27962739 -0.37447262 1.2507017 -312.55219 0 383900 -312.55219 -312.55219 0.8620421 1.9650806 0.43222311 0.18882259 -312.55219 0 384000 -312.55219 -312.55219 -0.051817753 -0.24690257 0.032252642 0.059196672 -312.55219 0 384100 -312.55219 -312.55219 -0.028604854 -0.00054901641 -0.052165665 -0.033099881 -312.55219 0 384200 -312.55219 -312.55219 0.13577359 0.1856242 0.14376819 0.077928369 -312.55219 0 384300 -312.55219 -312.55219 -0.030917205 -0.048912252 -0.017638503 -0.026200858 -312.55219 0 384400 -312.55219 -312.55219 0.037395933 0.054097773 0.03867192 0.019418106 -312.55219 0 384407 -312.55219 -312.55219 -0.0026238832 -0.00016522484 -0.0030230888 -0.004683336 -312.55219 0 Loop time of 13.3271 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.550689744 -312.552194838 -312.552194838 Force two-norm initial, final = 0.615944 9.34926e-06 Force max component initial, final = 0.50137 5.68863e-06 Final line search alpha, max atom move = 1 5.68863e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.739 | 11.739 | 11.739 | 0.0 | 88.08 Neigh | 0.50401 | 0.50401 | 0.50401 | 0.0 | 3.78 Comm | 0.31118 | 0.31118 | 0.31118 | 0.0 | 2.33 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.01 Other | | 0.771 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 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 : 384407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384407 -312.49665 -312.49665 56.127878 -243.28445 35.086237 376.58184 -312.49665 0 384500 -312.49771 -312.49771 1.4332707 -2.5607605 4.412919 2.4476536 -312.49771 0 384600 -312.49772 -312.49772 0.28350506 -0.16832979 0.91601493 0.10283003 -312.49772 0 384700 -312.49772 -312.49772 1.3362539 0.73816159 -0.076088229 3.3466884 -312.49772 0 384800 -312.49772 -312.49772 0.30349439 0.39591601 0.60424022 -0.089673073 -312.49772 0 384900 -312.49772 -312.49772 -0.033957387 -0.016126752 -0.082519153 -0.0032262546 -312.49772 0 385000 -312.49772 -312.49772 0.00074073268 -0.016402812 -0.043610592 0.062235602 -312.49772 0 385100 -312.49772 -312.49772 0.0077440935 -0.04080065 0.014191802 0.049841128 -312.49772 0 385200 -312.49772 -312.49772 -8.1042306e-06 -6.4248405e-05 4.8251438e-05 -8.3157252e-06 -312.49772 0 385201 -312.49772 -312.49772 8.0732453e-06 -4.9221009e-05 -5.0348408e-05 0.00012378915 -312.49772 0 Loop time of 13.4206 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.496648031 -312.497718003 -312.497718003 Force two-norm initial, final = 0.561769 1.82861e-07 Force max component initial, final = 0.457533 1.50384e-07 Final line search alpha, max atom move = 1 1.50384e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.079 | 12.079 | 12.079 | 0.0 | 90.00 Neigh | 0.36925 | 0.36925 | 0.36925 | 0.0 | 2.75 Comm | 0.24604 | 0.24604 | 0.24604 | 0.0 | 1.83 Output | 0.016586 | 0.016586 | 0.016586 | 0.0 | 0.12 Modify | 0.0016022 | 0.0016022 | 0.0016022 | 0.0 | 0.01 Other | | 0.7083 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 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 : 385201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385201 -312.45776 -312.45776 -4.241867 -229.78107 14.170865 202.8846 -312.45776 0 385300 -312.45819 -312.45819 -0.53752894 -0.31466038 -0.87713537 -0.42079109 -312.45819 0 385400 -312.45819 -312.45819 -0.3320287 -0.37124673 -0.69088284 0.066043468 -312.45819 0 385500 -312.45819 -312.45819 0.18183255 0.017919008 0.31049922 0.21707943 -312.45819 0 385600 -312.45819 -312.45819 0.0017464717 -0.0066075188 0.010017542 0.001829392 -312.45819 0 385700 -312.45819 -312.45819 7.549939e-06 8.0463451e-06 7.2295184e-06 7.3739536e-06 -312.45819 0 385709 -312.45819 -312.45819 -1.4182865e-05 -1.4139309e-05 -1.3107476e-05 -1.530181e-05 -312.45819 0 Loop time of 8.60461 on 1 procs for 508 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.457758155 -312.458190858 -312.458190858 Force two-norm initial, final = 0.38349 3.13539e-08 Force max component initial, final = 0.279212 1.85915e-08 Final line search alpha, max atom move = 1 1.85915e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9139 | 7.9139 | 7.9139 | 0.0 | 91.97 Neigh | 0.1743 | 0.1743 | 0.1743 | 0.0 | 2.03 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 1.24 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.01 Other | | 0.4085 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 385709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385709 -312.435 -312.435 14.531651 -80.023532 -5.1964782 128.81496 -312.435 0 385800 -312.43516 -312.43516 -1.4268159 -1.7380614 0.7391861 -3.2815723 -312.43516 0 385900 -312.43516 -312.43516 0.05093468 0.016202229 -0.017645955 0.15424777 -312.43516 0 385986 -312.43516 -312.43516 -0.0044585301 0.0057950239 -0.0022662133 -0.016904401 -312.43516 0 Loop time of 4.65704 on 1 procs for 277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.43499522 -312.435158154 -312.435158154 Force two-norm initial, final = 0.192667 2.20124e-05 Force max component initial, final = 0.156528 2.05403e-05 Final line search alpha, max atom move = 1 2.05403e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1615 | 4.1615 | 4.1615 | 0.0 | 89.36 Neigh | 0.104 | 0.104 | 0.104 | 0.0 | 2.23 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 2.71 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.01 Other | | 0.2647 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385986 -312.42912 -312.42912 19.717789 4.7414615 7.5989705 46.812936 -312.42912 0 386000 -312.42914 -312.42914 1.166973 3.3116566 1.3868558 -1.1975933 -312.42914 0 386100 -312.42914 -312.42914 -0.028219365 -0.0010899987 -0.11649818 0.032930088 -312.42914 0 386200 -312.42914 -312.42914 0.072594038 0.067930588 -0.24553434 0.39538587 -312.42914 0 386300 -312.42914 -312.42914 -0.025050593 -0.13130392 0.061803026 -0.0056508837 -312.42914 0 386400 -312.42914 -312.42914 0.0018985764 0.0062407642 -0.010367192 0.0098221572 -312.42914 0 386500 -312.42914 -312.42914 0.00076332446 -0.0033226822 -0.00098000226 0.0065926578 -312.42914 0 386600 -312.42914 -312.42914 0.00099663431 0.0015129793 0.0008303806 0.00064654301 -312.42914 0 386612 -312.42914 -312.42914 3.5273224e-05 0.00030129405 -0.00031468815 0.00011921377 -312.42914 0 Loop time of 10.348 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.429115036 -312.429143015 -312.429143015 Force two-norm initial, final = 0.062025 5.87174e-07 Force max component initial, final = 0.0568857 3.82411e-07 Final line search alpha, max atom move = 1 3.82411e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5447 | 9.5447 | 9.5447 | 0.0 | 92.24 Neigh | 0.067394 | 0.067394 | 0.067394 | 0.0 | 0.65 Comm | 0.1761 | 0.1761 | 0.1761 | 0.0 | 1.70 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.01 Other | | 0.5584 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386612 -312.44008 -312.44008 -55.287586 -38.557707 -19.095886 -108.20916 -312.44008 0 386700 -312.44016 -312.44016 0.085169567 1.582152 3.6816074 -5.0082507 -312.44016 0 386800 -312.44016 -312.44016 2.1288343 5.3534731 3.1172608 -2.0842309 -312.44016 0 386900 -312.44016 -312.44016 0.57309713 0.63198814 -0.35217381 1.4394771 -312.44016 0 387000 -312.44016 -312.44016 -0.15857017 -0.11886599 -0.48937918 0.13253465 -312.44016 0 387100 -312.44016 -312.44016 0.00049641503 0.0057784538 -0.0018294903 -0.0024597185 -312.44016 0 387179 -312.44016 -312.44016 6.4252921e-06 -0.00033649214 -0.00044088682 0.00079665484 -312.44016 0 Loop time of 9.54561 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.440080881 -312.440163607 -312.440163607 Force two-norm initial, final = 0.144978 1.18394e-06 Force max component initial, final = 0.131497 9.68074e-07 Final line search alpha, max atom move = 1 9.68074e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7718 | 8.7718 | 8.7718 | 0.0 | 91.89 Neigh | 0.1026 | 0.1026 | 0.1026 | 0.0 | 1.07 Comm | 0.1702 | 0.1702 | 0.1702 | 0.0 | 1.78 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.01 Other | | 0.4997 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 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 : 387179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387179 -312.46871 -312.46871 -78.333389 25.752094 -38.655453 -222.09681 -312.46871 0 387200 -312.46897 -312.46897 -7.0620329 8.0251401 -10.237493 -18.973746 -312.46897 0 387300 -312.46901 -312.46901 -0.2921383 -1.5571348 3.7959503 -3.1152304 -312.46901 0 387400 -312.46901 -312.46901 0.0014776869 0.54078041 0.14578142 -0.68212878 -312.46901 0 387500 -312.46901 -312.46901 -0.010147265 0.22090254 0.15147531 -0.40281965 -312.46901 0 387600 -312.46901 -312.46901 0.0025527663 0.017262652 -0.0059985979 -0.0036057554 -312.46901 0 387700 -312.46901 -312.46901 0.0014069643 0.0026838441 0.00056904009 0.00096800874 -312.46901 0 387800 -312.46901 -312.46901 4.0468112e-05 -1.5698963e-05 9.7176885e-05 3.9926413e-05 -312.46901 0 387829 -312.46901 -312.46901 -1.7369482e-05 2.9902926e-05 -7.1636965e-05 -1.0374408e-05 -312.46901 0 Loop time of 11.0565 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.468706673 -312.469013537 -312.469013537 Force two-norm initial, final = 0.283717 1.77962e-07 Force max component initial, final = 0.269872 8.70383e-08 Final line search alpha, max atom move = 1 8.70383e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.012 | 10.012 | 10.012 | 0.0 | 90.55 Neigh | 0.20544 | 0.20544 | 0.20544 | 0.0 | 1.86 Comm | 0.19296 | 0.19296 | 0.19296 | 0.0 | 1.75 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.01 Other | | 0.6447 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387829 -312.51319 -312.51319 -57.656444 168.08977 -50.295113 -290.76399 -312.51319 0 387900 -312.51379 -312.51379 5.350001 10.410148 6.7469506 -1.1070951 -312.51379 0 388000 -312.51381 -312.51381 1.0716602 1.7072602 0.45521806 1.0525022 -312.51381 0 388100 -312.51382 -312.51382 0.31996497 -0.22546391 1.3769055 -0.19154668 -312.51382 0 388200 -312.51382 -312.51382 0.18041695 -0.1281597 -0.18326059 0.85267114 -312.51382 0 388270 -312.51382 -312.51382 0.007880856 0.032188245 -0.036836913 0.028291236 -312.51382 0 Loop time of 7.59953 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.513190399 -312.513815518 -312.513815518 Force two-norm initial, final = 0.424285 8.22303e-05 Force max component initial, final = 0.353268 4.4754e-05 Final line search alpha, max atom move = 1 4.4754e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6793 | 6.6793 | 6.6793 | 0.0 | 87.89 Neigh | 0.41309 | 0.41309 | 0.41309 | 0.0 | 5.44 Comm | 0.14961 | 0.14961 | 0.14961 | 0.0 | 1.97 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.01 Other | | 0.3565 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 388270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388270 -312.57105 -312.57105 -86.727926 192.54745 -70.053993 -382.67723 -312.57105 0 388300 -312.57205 -312.57205 0.99655227 -0.87772226 14.212541 -10.345162 -312.57205 0 388400 -312.57216 -312.57216 -0.97313234 -1.7240143 -2.623337 1.4279542 -312.57216 0 388500 -312.57216 -312.57216 0.073735187 -0.3071102 0.12710658 0.40120918 -312.57216 0 388600 -312.57216 -312.57216 -0.26515013 -0.46915823 -0.16924726 -0.1570449 -312.57216 0 388700 -312.57216 -312.57216 0.00022295646 0.025177046 -0.050649859 0.026141682 -312.57216 0 388800 -312.57216 -312.57216 8.2772462e-06 0.00020076144 -0.00066867499 0.00049274528 -312.57216 0 388805 -312.57216 -312.57216 1.870232e-05 -0.0065215453 0.0013885155 0.0051891368 -312.57216 0 Loop time of 9.25318 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.571054406 -312.5721586 -312.5721586 Force two-norm initial, final = 0.543492 1.02841e-05 Force max component initial, final = 0.464894 7.92033e-06 Final line search alpha, max atom move = 1 7.92033e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2213 | 8.2213 | 8.2213 | 0.0 | 88.85 Neigh | 0.40573 | 0.40573 | 0.40573 | 0.0 | 4.38 Comm | 0.18826 | 0.18826 | 0.18826 | 0.0 | 2.03 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.01 Other | | 0.4366 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 388805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388805 -312.64047 -312.64047 -86.865932 255.38729 -68.610354 -447.37473 -312.64047 0 388900 -312.642 -312.642 2.0488679 1.0141693 2.4303425 2.7020919 -312.642 0 389000 -312.64202 -312.64202 -0.12558113 -0.20812397 0.071467132 -0.24008655 -312.64202 0 389100 -312.64202 -312.64202 -0.18562753 -0.015442129 -0.31253087 -0.22890958 -312.64202 0 389200 -312.64202 -312.64202 0.0030355404 -0.013501603 0.0077614861 0.014846738 -312.64202 0 389214 -312.64202 -312.64202 0.012029336 0.036231468 -0.015109014 0.014965552 -312.64202 0 Loop time of 7.10056 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.64046668 -312.642016486 -312.642016486 Force two-norm initial, final = 0.649997 5.13037e-05 Force max component initial, final = 0.543415 4.39938e-05 Final line search alpha, max atom move = 1 4.39938e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0462 | 6.0462 | 6.0462 | 0.0 | 85.15 Neigh | 0.37011 | 0.37011 | 0.37011 | 0.0 | 5.21 Comm | 0.24618 | 0.24618 | 0.24618 | 0.0 | 3.47 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.01 Other | | 0.4371 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 69 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 : 389214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389214 -312.71751 -312.71751 -81.695773 319.29373 -78.26747 -486.11357 -312.71751 0 389300 -312.71936 -312.71936 6.8269601 12.792569 -10.009419 17.69773 -312.71936 0 389400 -312.71941 -312.71941 -2.6991298 -0.93803566 0.36961637 -7.5289701 -312.71941 0 389500 -312.71941 -312.71941 -0.23283813 -0.22315795 -0.49743077 0.022074336 -312.71941 0 389600 -312.71941 -312.71941 -0.014202845 0.02101769 -0.046158126 -0.0174681 -312.71941 0 389668 -312.71941 -312.71941 -1.317831e-05 5.3774316e-05 -7.7289842e-05 -1.6019405e-05 -312.71941 0 Loop time of 7.95167 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.71751156 -312.719408271 -312.719408271 Force two-norm initial, final = 0.732743 1.3257e-07 Force max component initial, final = 0.590386 9.38668e-08 Final line search alpha, max atom move = 1 9.38668e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7087 | 6.7087 | 6.7087 | 0.0 | 84.37 Neigh | 0.53428 | 0.53428 | 0.53428 | 0.0 | 6.72 Comm | 0.12762 | 0.12762 | 0.12762 | 0.0 | 1.60 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.01 Other | | 0.58 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 389668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389668 -312.79681 -312.79681 -123.02192 280.68143 -117.99076 -531.75643 -312.79681 0 389700 -312.79887 -312.79887 -67.818574 -55.371153 -79.858311 -68.226258 -312.79887 0 389800 -312.79901 -312.79901 -0.99085872 -3.4802281 1.4127791 -0.90512715 -312.79901 0 389900 -312.79902 -312.79902 0.018516501 -0.0084952621 -0.06434262 0.12838738 -312.79902 0 390000 -312.79902 -312.79902 0.0071034317 0.12757135 0.036227822 -0.14248888 -312.79902 0 390100 -312.79902 -312.79902 0.045717319 0.03173671 0.061531554 0.043883693 -312.79902 0 390200 -312.79902 -312.79902 6.4383244e-05 0.00038866359 -0.00029234665 9.6832789e-05 -312.79902 0 390231 -312.79902 -312.79902 -0.0001147733 0.00062667599 0.00016432496 -0.0011353208 -312.79902 0 Loop time of 9.7446 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.79681307 -312.799015813 -312.799015813 Force two-norm initial, final = 0.765529 1.59185e-06 Force max component initial, final = 0.64573 1.37884e-06 Final line search alpha, max atom move = 1 1.37884e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5456 | 8.5456 | 8.5456 | 0.0 | 87.70 Neigh | 0.46668 | 0.46668 | 0.46668 | 0.0 | 4.79 Comm | 0.21506 | 0.21506 | 0.21506 | 0.0 | 2.21 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.01 Other | | 0.5158 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 390231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390231 -312.87337 -312.87337 -118.253 274.84806 -120.89121 -508.71584 -312.87337 0 390300 -312.87538 -312.87538 -5.7874766 -10.142318 1.5764517 -8.7965632 -312.87538 0 390400 -312.87543 -312.87543 -2.0300006 -2.2998825 -2.9055168 -0.88460258 -312.87543 0 390500 -312.87543 -312.87543 -2.7248934 -2.2988708 -3.2491642 -2.6266453 -312.87543 0 390600 -312.87543 -312.87543 -2.2862623 -1.1229019 -1.93205 -3.8038349 -312.87543 0 390700 -312.87543 -312.87543 0.0025627302 0.0091619621 0.009897725 -0.011371496 -312.87543 0 390800 -312.87543 -312.87543 -0.00030630175 -0.00083160445 -0.00086762395 0.00078032316 -312.87543 0 390900 -312.87543 -312.87543 -2.8156692e-06 2.5033019e-05 2.2581269e-05 -5.6061295e-05 -312.87543 0 391000 -312.87543 -312.87543 1.2903341e-07 1.0151033e-06 -7.2698778e-07 9.8984674e-08 -312.87543 0 391100 -312.87543 -312.87543 9.9507395e-10 -2.0287113e-09 1.8262283e-09 3.1877048e-09 -312.87543 0 391140 -312.87543 -312.87543 -3.2808133e-09 -4.3711776e-09 2.3310317e-09 -7.8022939e-09 -312.87543 0 Loop time of 15.4322 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.873365762 -312.875432938 -312.875432938 Force two-norm initial, final = 0.737828 1.31768e-11 Force max component initial, final = 0.617634 9.47408e-12 Final line search alpha, max atom move = 1 9.47408e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 90.51 Neigh | 0.36106 | 0.36106 | 0.36106 | 0.0 | 2.34 Comm | 0.34638 | 0.34638 | 0.34638 | 0.0 | 2.24 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.06303 | 0.06303 | 0.06303 | 0.0 | 0.41 Other | | 0.6939 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 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 : 391140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391140 -312.94087 -312.94087 -66.520063 284.6406 -94.276177 -389.92461 -312.94087 0 391200 -312.94225 -312.94225 11.717754 20.761893 -7.8242888 22.215656 -312.94225 0 391300 -312.9423 -312.9423 -6.7541045 -2.5652615 -10.740175 -6.956877 -312.9423 0 391400 -312.9423 -312.9423 1.5327005 0.90616346 0.85312021 2.8388177 -312.9423 0 391500 -312.9423 -312.9423 -0.19355811 -0.39446908 -0.1401591 -0.046046161 -312.9423 0 391600 -312.9423 -312.9423 -0.053165052 -0.10257234 -0.05494964 -0.0019731766 -312.9423 0 391700 -312.9423 -312.9423 -0.036680324 -0.040481932 -0.044795444 -0.024763595 -312.9423 0 391800 -312.9423 -312.9423 0.035197738 0.035882181 -0.0049532957 0.07466433 -312.9423 0 391900 -312.9423 -312.9423 0.048145424 0.1327735 0.040791424 -0.029128657 -312.9423 0 392000 -312.9423 -312.9423 -0.014490295 -0.042121893 -0.017275008 0.015926017 -312.9423 0 392100 -312.9423 -312.9423 0.0075269861 0.023871643 0.013413379 -0.014704064 -312.9423 0 392200 -312.9423 -312.9423 2.1418501e-05 -0.0029906438 0.0026518074 0.00040309196 -312.9423 0 392300 -312.9423 -312.9423 3.4461085e-08 -8.0196433e-06 7.2625742e-06 8.6045229e-07 -312.9423 0 392400 -312.9423 -312.9423 -2.2234128e-09 -6.288119e-08 2.181981e-08 3.4391141e-08 -312.9423 0 392483 -312.9423 -312.9423 2.718988e-09 1.4867646e-09 3.3292628e-09 3.3409366e-09 -312.9423 0 Loop time of 22.6209 on 1 procs for 1343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.940874536 -312.94230378 -312.94230378 Force two-norm initial, final = 0.615256 6.74223e-12 Force max component initial, final = 0.473324 4.05612e-12 Final line search alpha, max atom move = 1 4.05612e-12 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.372 | 20.372 | 20.372 | 0.0 | 90.06 Neigh | 0.53185 | 0.53185 | 0.53185 | 0.0 | 2.35 Comm | 0.40754 | 0.40754 | 0.40754 | 0.0 | 1.80 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.043456 | 0.043456 | 0.043456 | 0.0 | 0.19 Other | | 1.265 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 392483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392483 -312.99279 -312.99279 -89.08091 210.0378 -86.545789 -390.73474 -312.99279 0 392500 -312.99358 -312.99358 -22.835105 -15.449732 -4.1680033 -48.887579 -312.99358 0 392600 -312.99382 -312.99382 -1.7929961 -1.1613122 -4.1106872 -0.10698886 -312.99382 0 392700 -312.99383 -312.99383 -3.033184 -3.2460471 -6.3030789 0.44957382 -312.99383 0 392800 -312.99383 -312.99383 -0.66658705 -0.20916198 0.022601512 -1.8132007 -312.99383 0 392900 -312.99383 -312.99383 0.42260606 0.4294246 0.24277647 0.59561711 -312.99383 0 393000 -312.99383 -312.99383 -0.088180391 -0.1025525 -0.18452733 0.022538654 -312.99383 0 393100 -312.99383 -312.99383 -0.00062867103 -0.00030883816 0.00053566092 -0.0021128359 -312.99383 0 393200 -312.99383 -312.99383 -6.9260694e-05 -6.9026735e-05 -6.9145299e-05 -6.9610048e-05 -312.99383 0 393247 -312.99383 -312.99383 6.473591e-06 7.823429e-06 6.1792344e-06 5.4181095e-06 -312.99383 0 Loop time of 13.0884 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.99278586 -312.993832694 -312.993832694 Force two-norm initial, final = 0.560846 1.38174e-08 Force max component initial, final = 0.474258 9.49231e-09 Final line search alpha, max atom move = 1 9.49231e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.746 | 11.746 | 11.746 | 0.0 | 89.75 Neigh | 0.5057 | 0.5057 | 0.5057 | 0.0 | 3.86 Comm | 0.33517 | 0.33517 | 0.33517 | 0.0 | 2.56 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.17 Other | | 0.4789 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 393247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393247 -313.02234 -313.02234 -75.350367 131.02287 -78.909991 -278.16398 -313.02234 0 393300 -313.02279 -313.02279 -6.3125224 -1.5855482 -9.8328255 -7.5191937 -313.02279 0 393400 -313.02282 -313.02282 -0.3063395 -0.042591315 1.2655844 -2.1420115 -313.02282 0 393500 -313.02283 -313.02283 -0.73987984 2.9000494 -0.41046198 -4.709227 -313.02283 0 393600 -313.02283 -313.02283 -0.0050599996 0.14445349 -0.17653788 0.016904395 -313.02283 0 393700 -313.02283 -313.02283 -0.020243845 -0.027659366 -0.032607791 -0.00046437942 -313.02283 0 393800 -313.02283 -313.02283 -0.006561339 0.0095965258 -0.042815319 0.013534777 -313.02283 0 393900 -313.02283 -313.02283 -0.00072987478 -0.00045389299 0.013377996 -0.015113728 -313.02283 0 394000 -313.02283 -313.02283 -8.0592645e-06 -2.2179881e-05 -1.0914415e-05 8.9165034e-06 -313.02283 0 394100 -313.02283 -313.02283 -2.1697526e-08 -1.2212754e-08 -4.6392731e-07 4.1104748e-07 -313.02283 0 394191 -313.02283 -313.02283 3.5638563e-08 5.8926852e-08 -6.814889e-08 1.1613773e-07 -313.02283 0 Loop time of 15.9053 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.022341098 -313.022829008 -313.022829008 Force two-norm initial, final = 0.391747 1.81656e-10 Force max component initial, final = 0.337581 1.40956e-10 Final line search alpha, max atom move = 1 1.40956e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.387 | 14.387 | 14.387 | 0.0 | 90.45 Neigh | 0.40549 | 0.40549 | 0.40549 | 0.0 | 2.55 Comm | 0.3389 | 0.3389 | 0.3389 | 0.0 | 2.13 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 0.01 Other | | 0.7718 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 394191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394191 -313.0244 -313.0244 -1.4686023 63.800405 -55.975974 -12.230238 -313.0244 0 394200 -313.02442 -313.02442 -7.2559154 3.4513408 -5.9154647 -19.303622 -313.02442 0 394300 -313.02443 -313.02443 0.21272729 0.76409626 0.26169002 -0.38760442 -313.02443 0 394400 -313.02443 -313.02443 -0.37453874 -0.55370674 -1.1509774 0.58106789 -313.02443 0 394500 -313.02443 -313.02443 0.01267825 -0.086440121 0.10024522 0.024229647 -313.02443 0 394600 -313.02443 -313.02443 0.021566601 0.029357741 0.020645007 0.014697056 -313.02443 0 394700 -313.02443 -313.02443 -4.4287225e-05 3.4479533e-05 -9.579316e-05 -7.1548048e-05 -313.02443 0 394800 -313.02443 -313.02443 3.0530016e-05 4.2143316e-05 2.6169531e-05 2.3277203e-05 -313.02443 0 394895 -313.02443 -313.02443 3.9400076e-09 5.0318716e-08 -1.7505131e-07 1.3655261e-07 -313.02443 0 Loop time of 11.6981 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024400052 -313.024426065 -313.024426065 Force two-norm initial, final = 0.105617 2.99106e-10 Force max component initial, final = 0.0774203 2.12433e-10 Final line search alpha, max atom move = 1 2.12433e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 90.64 Neigh | 0.08613 | 0.08613 | 0.08613 | 0.0 | 0.74 Comm | 0.26579 | 0.26579 | 0.26579 | 0.0 | 2.27 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.19 Other | | 0.7212 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 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 : 394895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394895 -312.99696 -312.99696 48.27075 -21.388349 -4.3643178 170.56492 -312.99696 0 394900 -312.99712 -312.99712 -25.618765 -14.617506 -30.159409 -32.07938 -312.99712 0 395000 -312.99721 -312.99721 1.0437083 0.82736902 1.4032819 0.90047392 -312.99721 0 395100 -312.99722 -312.99722 -1.2095014 -2.5248078 -1.9759361 0.87223973 -312.99722 0 395200 -312.99722 -312.99722 -0.011937972 -0.051934478 -0.0095520457 0.025672608 -312.99722 0 395300 -312.99722 -312.99722 0.0027689409 0.01163326 -0.012464196 0.0091377586 -312.99722 0 395400 -312.99722 -312.99722 2.5928111e-05 -6.0682256e-05 1.9278963e-05 0.00011918763 -312.99722 0 395500 -312.99722 -312.99722 -1.3631855e-08 -3.2337349e-08 -1.9733434e-07 1.8877613e-07 -312.99722 0 395566 -312.99722 -312.99722 -3.2813884e-08 -3.9899586e-08 3.0886277e-09 -6.1630695e-08 -312.99722 0 Loop time of 11.2338 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.99696046 -312.997215927 -312.997215927 Force two-norm initial, final = 0.217999 8.9412e-11 Force max component initial, final = 0.206976 7.47843e-11 Final line search alpha, max atom move = 1 7.47843e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.09 | 10.09 | 10.09 | 0.0 | 89.82 Neigh | 0.2255 | 0.2255 | 0.2255 | 0.0 | 2.01 Comm | 0.16386 | 0.16386 | 0.16386 | 0.0 | 1.46 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 0.7525 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395566 -312.94282 -312.94282 108.5753 -110.47032 0.12610133 436.07011 -312.94282 0 395600 -312.94386 -312.94386 6.9025836 8.9222143 24.327533 -12.541997 -312.94386 0 395700 -312.944 -312.944 1.9964902 3.02682 0.16831957 2.7943311 -312.944 0 395800 -312.944 -312.944 3.0836113 4.9453018 2.8449839 1.4605482 -312.944 0 395900 -312.944 -312.944 0.023687074 -0.6704392 0.29963714 0.44186329 -312.944 0 396000 -312.944 -312.944 -0.076429416 -0.38476137 -0.33590305 0.49137618 -312.944 0 396100 -312.944 -312.944 0.36413737 0.3182553 0.3082811 0.4658757 -312.944 0 396200 -312.94401 -312.94401 -0.44093012 -0.56876451 -0.6746034 -0.079422449 -312.94401 0 396300 -312.94401 -312.94401 0.0028506886 -0.0037553513 0.20559591 -0.1932885 -312.94401 0 396400 -312.94401 -312.94401 0.0045290521 0.0048338714 0.0038023046 0.0049509804 -312.94401 0 396500 -312.94401 -312.94401 1.7391134e-05 4.3152519e-05 2.4948256e-05 -1.5927372e-05 -312.94401 0 396600 -312.94401 -312.94401 -9.4299141e-07 -3.3124617e-06 2.9447127e-07 1.8901624e-07 -312.94401 0 396670 -312.94401 -312.94401 -2.5699031e-08 -4.5765375e-07 3.2283673e-07 5.7719936e-08 -312.94401 0 Loop time of 18.6396 on 1 procs for 1104 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.942824219 -312.944005056 -312.944005056 Force two-norm initial, final = 0.559825 6.89642e-10 Force max component initial, final = 0.529195 5.55553e-10 Final line search alpha, max atom move = 1 5.55553e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.806 | 16.806 | 16.806 | 0.0 | 90.16 Neigh | 0.39495 | 0.39495 | 0.39495 | 0.0 | 2.12 Comm | 0.38473 | 0.38473 | 0.38473 | 0.0 | 2.06 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0023122 | 0.0023122 | 0.0023122 | 0.0 | 0.01 Other | | 1.051 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25234 ave 25234 max 25234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25234 Ave neighs/atom = 217.534 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 : 396670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396670 -312.86847 -312.86847 107.48254 -155.26394 0.37179098 477.33976 -312.86847 0 396700 -312.87018 -312.87018 5.9874916 11.761705 -3.7383209 9.9390906 -312.87018 0 396800 -312.87037 -312.87037 -3.15149 -3.9019687 -3.4060794 -2.146422 -312.87037 0 396900 -312.87038 -312.87038 -1.4469154 -3.0104368 0.038797613 -1.3691071 -312.87038 0 397000 -312.87038 -312.87038 -0.47804309 -0.15378642 -0.40049391 -0.87984893 -312.87038 0 397100 -312.87038 -312.87038 0.20197693 -0.18152259 0.12443307 0.66302032 -312.87038 0 397200 -312.87038 -312.87038 0.010269565 0.0092811589 0.0076068522 0.013920683 -312.87038 0 397281 -312.87038 -312.87038 2.9379763e-05 0.00062668654 0.00085751703 -0.0013960643 -312.87038 0 Loop time of 10.589 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.868468442 -312.87038136 -312.87038136 Force two-norm initial, final = 0.632289 5.53598e-06 Force max component initial, final = 0.579366 1.69421e-06 Final line search alpha, max atom move = 1 1.69421e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3092 | 9.3092 | 9.3092 | 0.0 | 87.91 Neigh | 0.4155 | 0.4155 | 0.4155 | 0.0 | 3.92 Comm | 0.25835 | 0.25835 | 0.25835 | 0.0 | 2.44 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.01 Other | | 0.6045 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 91 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 : 397281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397281 -312.7809 -312.7809 137.78024 -219.75923 33.448049 599.65191 -312.7809 0 397300 -312.78319 -312.78319 30.91277 47.877986 21.223473 23.636852 -312.78319 0 397400 -312.78356 -312.78356 5.5502361 14.768853 -12.368216 14.250071 -312.78356 0 397500 -312.78356 -312.78356 0.87565775 -0.22597986 2.2421473 0.61080576 -312.78356 0 397600 -312.78356 -312.78356 0.010567967 -0.08452196 0.10383609 0.012389771 -312.78356 0 397700 -312.78356 -312.78356 0.02289102 0.14943117 0.031401418 -0.11215952 -312.78356 0 397779 -312.78356 -312.78356 -3.483287e-05 4.7961643e-05 0.00026990546 -0.00042236571 -312.78356 0 Loop time of 8.61516 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.780902754 -312.783564315 -312.783564315 Force two-norm initial, final = 0.802795 1.65485e-06 Force max component initial, final = 0.727973 5.12669e-07 Final line search alpha, max atom move = 1 5.12669e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.536 | 7.536 | 7.536 | 0.0 | 87.47 Neigh | 0.41976 | 0.41976 | 0.41976 | 0.0 | 4.87 Comm | 0.16968 | 0.16968 | 0.16968 | 0.0 | 1.97 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.01 Other | | 0.4886 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 397779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397779 -312.68602 -312.68602 148.83098 -256.37767 46.04378 656.82684 -312.68602 0 397800 -312.6887 -312.6887 66.029184 20.112886 115.27671 62.697957 -312.6887 0 397900 -312.68913 -312.68913 -1.2333912 -3.2199564 -2.8540414 2.373824 -312.68913 0 398000 -312.68913 -312.68913 -1.5098697 -1.5622809 -1.8595818 -1.1077465 -312.68913 0 398100 -312.68913 -312.68913 -0.18632248 -0.78332518 -0.38776965 0.61212738 -312.68913 0 398200 -312.68913 -312.68913 0.32608329 0.21612871 0.63439299 0.12772818 -312.68913 0 398300 -312.68913 -312.68913 -0.0030395182 -0.003878545 -0.0031779769 -0.0020620327 -312.68913 0 398400 -312.68913 -312.68913 -1.0862824e-05 -9.2310517e-05 -0.00019133447 0.00025105652 -312.68913 0 398500 -312.68913 -312.68913 -8.1484621e-07 7.6701125e-06 8.3535387e-06 -1.846819e-05 -312.68913 0 398562 -312.68913 -312.68913 2.4083193e-09 -1.5906987e-09 -3.8036722e-09 1.2619329e-08 -312.68913 0 Loop time of 13.2864 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.686019054 -312.689130669 -312.689130669 Force two-norm initial, final = 0.886334 3.13045e-11 Force max component initial, final = 0.797543 1.53204e-11 Final line search alpha, max atom move = 1 1.53204e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.767 | 11.767 | 11.767 | 0.0 | 88.57 Neigh | 0.45984 | 0.45984 | 0.45984 | 0.0 | 3.46 Comm | 0.32311 | 0.32311 | 0.32311 | 0.0 | 2.43 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.17 Other | | 0.7139 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398562 -312.58969 -312.58969 126.24241 -310.36226 47.075914 642.01359 -312.58969 0 398600 -312.59254 -312.59254 78.16176 110.23936 81.716127 42.529791 -312.59254 0 398700 -312.59272 -312.59272 4.3698029 7.7296218 5.7391824 -0.3593956 -312.59272 0 398800 -312.59272 -312.59272 1.8861499 1.6893586 2.9768629 0.99222819 -312.59272 0 398900 -312.59272 -312.59272 -0.039314357 0.004276981 0.056366915 -0.17858697 -312.59272 0 399000 -312.59272 -312.59272 0.006386528 0.054668658 -0.061932651 0.026423577 -312.59272 0 399019 -312.59272 -312.59272 0.00029054032 0.00050374356 0.00061190549 -0.00024402808 -312.59272 0 Loop time of 7.86691 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.589694983 -312.592717332 -312.592717332 Force two-norm initial, final = 0.896049 1.39165e-06 Force max component initial, final = 0.779729 7.43232e-07 Final line search alpha, max atom move = 1 7.43232e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9283 | 6.9283 | 6.9283 | 0.0 | 88.07 Neigh | 0.33805 | 0.33805 | 0.33805 | 0.0 | 4.30 Comm | 0.1221 | 0.1221 | 0.1221 | 0.0 | 1.55 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.01 Other | | 0.4774 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399019 -312.49818 -312.49818 174.9182 -235.24051 81.488034 678.50707 -312.49818 0 399100 -312.50116 -312.50116 -36.785155 -74.134287 -59.036448 22.815271 -312.50116 0 399200 -312.50125 -312.50125 0.066010179 5.9193922 -2.2281006 -3.4932611 -312.50125 0 399300 -312.50126 -312.50126 0.52978556 -1.8830311 0.17858162 3.2938062 -312.50126 0 399400 -312.50126 -312.50126 -0.42320983 -0.41823873 -0.57502781 -0.27636296 -312.50126 0 399500 -312.50126 -312.50126 0.11144637 -0.090613733 0.34190686 0.083045972 -312.50126 0 399600 -312.50126 -312.50126 3.2854245e-05 0.064870851 0.094491969 -0.15926426 -312.50126 0 399700 -312.50126 -312.50126 0.068571953 -0.058091894 0.28939286 -0.025585106 -312.50126 0 399800 -312.50126 -312.50126 -0.0044417509 0.00258416 -0.00010619246 -0.01580322 -312.50126 0 399900 -312.50126 -312.50126 0.00030369982 0.00032263602 0.00031619657 0.00027226687 -312.50126 0 400000 -312.50126 -312.50126 -6.5308744e-07 -2.5038145e-07 -7.2127449e-07 -9.8760637e-07 -312.50126 0 400043 -312.50126 -312.50126 6.4710398e-08 -1.3568772e-07 2.8287852e-07 4.6940387e-08 -312.50126 0 Loop time of 17.4687 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.498175911 -312.501258027 -312.501258027 Force two-norm initial, final = 0.904514 3.86814e-10 Force max component initial, final = 0.824214 3.43688e-10 Final line search alpha, max atom move = 1 3.43688e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.343 | 15.343 | 15.343 | 0.0 | 87.83 Neigh | 0.76803 | 0.76803 | 0.76803 | 0.0 | 4.40 Comm | 0.47759 | 0.47759 | 0.47759 | 0.0 | 2.73 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.002069 | 0.002069 | 0.002069 | 0.0 | 0.01 Other | | 0.8777 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 400043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400043 -312.41786 -312.41786 187.65107 -196.51388 78.525957 680.94113 -312.41786 0 400100 -312.42041 -312.42041 9.5268956 6.6572248 9.7859994 12.137462 -312.42041 0 400200 -312.42051 -312.42051 -1.8307874 -0.92498933 3.7145921 -8.2819649 -312.42051 0 400300 -312.42052 -312.42052 0.17319416 0.52178485 0.59155234 -0.59375472 -312.42052 0 400400 -312.42052 -312.42052 -0.33886455 -0.33646409 -0.33894391 -0.34118565 -312.42052 0 400500 -312.42052 -312.42052 0.29786045 0.38871459 0.11037029 0.39449648 -312.42052 0 400600 -312.42052 -312.42052 -0.03814772 -0.031831068 -0.065384239 -0.017227852 -312.42052 0 400700 -312.42052 -312.42052 0.013473489 0.016681173 0.014910218 0.0088290745 -312.42052 0 400705 -312.42052 -312.42052 0.0063956387 0.010457687 -0.014840217 0.023569446 -312.42052 0 Loop time of 11.3005 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.417859015 -312.420516339 -312.420516339 Force two-norm initial, final = 0.889034 4.00015e-05 Force max component initial, final = 0.827406 2.86367e-05 Final line search alpha, max atom move = 1 2.86367e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8671 | 9.8671 | 9.8671 | 0.0 | 87.32 Neigh | 0.41556 | 0.41556 | 0.41556 | 0.0 | 3.68 Comm | 0.15838 | 0.15838 | 0.15838 | 0.0 | 1.40 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.01 Other | | 0.858 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 84 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 : 400705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400705 -312.35112 -312.35112 129.91301 -200.47021 25.302113 564.90713 -312.35112 0 400800 -312.35288 -312.35288 12.072993 4.0693608 -1.2033128 33.35293 -312.35288 0 400900 -312.35293 -312.35293 1.4290679 -1.803824 0.17928713 5.9117405 -312.35293 0 401000 -312.35294 -312.35294 1.2742082 0.86354383 2.154459 0.80462178 -312.35294 0 401100 -312.35294 -312.35294 -0.1203306 -0.5296059 -0.13078967 0.29940375 -312.35294 0 401200 -312.35294 -312.35294 0.26461837 0.157506 0.2280078 0.40834133 -312.35294 0 401300 -312.35294 -312.35294 -0.099034884 -0.067495238 -0.056486379 -0.17312303 -312.35294 0 401400 -312.35294 -312.35294 -0.062399 -0.0044891495 -0.012100323 -0.17060753 -312.35294 0 401500 -312.35294 -312.35294 0.0049958538 0.0067313126 0.006341448 0.0019148006 -312.35294 0 401600 -312.35294 -312.35294 0.001684145 0.0047096245 6.5131948e-05 0.00027767862 -312.35294 0 401700 -312.35294 -312.35294 -0.00042387836 -0.00034591272 -0.00058978472 -0.00033593764 -312.35294 0 401800 -312.35294 -312.35294 3.4538266e-08 5.0905242e-09 9.5009525e-08 3.5147487e-09 -312.35294 0 401900 -312.35294 -312.35294 1.5595643e-09 -1.5493481e-08 -2.2152373e-08 4.2324547e-08 -312.35294 0 401988 -312.35294 -312.35294 3.8248416e-09 7.2785295e-09 2.8517888e-09 1.3442064e-09 -312.35294 0 Loop time of 21.6391 on 1 procs for 1283 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.351116596 -312.352937372 -312.352937372 Force two-norm initial, final = 0.747168 1.03272e-11 Force max component initial, final = 0.68661 8.8498e-12 Final line search alpha, max atom move = 1 8.8498e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.623 | 19.623 | 19.623 | 0.0 | 90.68 Neigh | 0.55818 | 0.55818 | 0.55818 | 0.0 | 2.58 Comm | 0.31012 | 0.31012 | 0.31012 | 0.0 | 1.43 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0026288 | 0.0026288 | 0.0026288 | 0.0 | 0.01 Other | | 1.145 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 401988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401988 -312.30027 -312.30027 40.998339 -214.75524 14.161614 323.58864 -312.30027 0 402000 -312.30096 -312.30096 -37.770268 -81.046846 -71.365683 39.101725 -312.30096 0 402100 -312.3011 -312.3011 -0.426188 0.047554708 -0.49752594 -0.82859278 -312.3011 0 402200 -312.3011 -312.3011 0.0125058 0.098118382 0.17035442 -0.2309554 -312.3011 0 402300 -312.3011 -312.3011 0.29587112 0.22987731 0.44382621 0.21390984 -312.3011 0 402400 -312.3011 -312.3011 0.003910044 0.00057008906 0.006811942 0.0043481011 -312.3011 0 402433 -312.3011 -312.3011 4.4713311e-05 0.00041546265 -0.00032805612 4.6733408e-05 -312.3011 0 Loop time of 7.56744 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.300274229 -312.30110023 -312.30110023 Force two-norm initial, final = 0.487248 7.16696e-07 Force max component initial, final = 0.393383 5.05192e-07 Final line search alpha, max atom move = 1 5.05192e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7635 | 6.7635 | 6.7635 | 0.0 | 89.38 Neigh | 0.23234 | 0.23234 | 0.23234 | 0.0 | 3.07 Comm | 0.083153 | 0.083153 | 0.083153 | 0.0 | 1.10 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.017189 | 0.017189 | 0.017189 | 0.0 | 0.23 Other | | 0.4711 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402433 -312.26547 -312.26547 6.0255517 -138.16282 13.908061 142.33141 -312.26547 0 402500 -312.26577 -312.26577 0.051378563 1.2131817 -1.6437423 0.58469624 -312.26577 0 402600 -312.26578 -312.26578 0.17998651 1.5680365 -0.67891987 -0.34915713 -312.26578 0 402700 -312.26578 -312.26578 1.4769909 0.97603531 1.0344048 2.4205327 -312.26578 0 402800 -312.26578 -312.26578 0.42779516 0.22230836 0.77558305 0.28549408 -312.26578 0 402900 -312.26578 -312.26578 0.012197242 0.060789108 0.041949164 -0.066146546 -312.26578 0 402976 -312.26578 -312.26578 0.00023149384 0.00035736724 0.00012983248 0.00020728181 -312.26578 0 Loop time of 9.0876 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.265471343 -312.265776638 -312.265776638 Force two-norm initial, final = 0.253787 5.28836e-07 Force max component initial, final = 0.173045 4.34533e-07 Final line search alpha, max atom move = 1 4.34533e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.228 | 8.228 | 8.228 | 0.0 | 90.54 Neigh | 0.20597 | 0.20597 | 0.20597 | 0.0 | 2.27 Comm | 0.19343 | 0.19343 | 0.19343 | 0.0 | 2.13 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.01 Other | | 0.459 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 402976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402976 -312.24911 -312.24911 21.147902 -28.873193 8.6238877 83.693012 -312.24911 0 403000 -312.2492 -312.2492 -0.70744916 4.4344776 -5.0523052 -1.5045199 -312.2492 0 403100 -312.24921 -312.24921 0.24523739 -0.61221652 1.221104 0.12682468 -312.24921 0 403200 -312.24921 -312.24921 1.9561756 0.75697908 1.5045744 3.6069735 -312.24921 0 403300 -312.24921 -312.24921 0.052083635 0.08920691 0.053065467 0.013978528 -312.24921 0 403385 -312.24921 -312.24921 0.00066161182 0.0051090156 -0.0031959142 7.1734136e-05 -312.24921 0 Loop time of 6.84554 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.249107345 -312.249209044 -312.249209044 Force two-norm initial, final = 0.116492 8.98943e-06 Force max component initial, final = 0.101755 6.21194e-06 Final line search alpha, max atom move = 1 6.21194e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3133 | 6.3133 | 6.3133 | 0.0 | 92.23 Neigh | 0.078572 | 0.078572 | 0.078572 | 0.0 | 1.15 Comm | 0.080187 | 0.080187 | 0.080187 | 0.0 | 1.17 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.01 Other | | 0.3725 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 403385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403385 -312.25073 -312.25073 -82.65435 -55.719867 -46.098097 -146.14509 -312.25073 0 403400 -312.25078 -312.25078 10.059893 -1.7757917 20.013799 11.941671 -312.25078 0 403500 -312.2508 -312.2508 -3.2936955 -4.4467106 -3.9702157 -1.4641601 -312.2508 0 403600 -312.25081 -312.25081 -0.2348077 0.48211397 -0.072708952 -1.1138281 -312.25081 0 403700 -312.25081 -312.25081 0.077598466 0.25056241 0.15361256 -0.17137957 -312.25081 0 403800 -312.25081 -312.25081 -0.00019035945 0.00030320266 -0.0010304495 0.0001561685 -312.25081 0 403900 -312.25081 -312.25081 -5.7308842e-06 -2.5933828e-07 -8.7414279e-06 -8.1918864e-06 -312.25081 0 404000 -312.25081 -312.25081 8.7801169e-07 8.0326931e-07 6.2080228e-07 1.2099635e-06 -312.25081 0 404100 -312.25081 -312.25081 -2.8970262e-09 -9.1256426e-09 2.774583e-08 -2.7311266e-08 -312.25081 0 404116 -312.25081 -312.25081 -1.5977555e-09 -8.1040891e-09 3.4044808e-09 -9.3658303e-11 -312.25081 0 Loop time of 12.1648 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.250734548 -312.250805429 -312.250805429 Force two-norm initial, final = 0.199394 1.2281e-11 Force max component initial, final = 0.177692 9.85257e-12 Final line search alpha, max atom move = 1 9.85257e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.128 | 11.128 | 11.128 | 0.0 | 91.48 Neigh | 0.12568 | 0.12568 | 0.12568 | 0.0 | 1.03 Comm | 0.24479 | 0.24479 | 0.24479 | 0.0 | 2.01 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.18 Other | | 0.6442 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 404116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404116 -312.27169 -312.27169 -95.134967 -17.988533 -49.772988 -217.64338 -312.27169 0 404200 -312.27192 -312.27192 -4.8295754 -5.6180057 -4.3307282 -4.5399921 -312.27192 0 404300 -312.27193 -312.27193 -0.5327062 -1.2639615 0.71009758 -1.0442547 -312.27193 0 404400 -312.27193 -312.27193 -0.21529696 -0.25097317 -0.11667337 -0.27824434 -312.27193 0 404500 -312.27193 -312.27193 0.018820797 -0.0068063332 -0.026904939 0.090173664 -312.27193 0 404600 -312.27193 -312.27193 0.0083039865 0.012206487 0.023113639 -0.010408167 -312.27193 0 404658 -312.27193 -312.27193 -0.00096962475 0.020215522 0.024094265 -0.047218661 -312.27193 0 Loop time of 9.27732 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.271687948 -312.271925877 -312.271925877 Force two-norm initial, final = 0.277581 7.16128e-05 Force max component initial, final = 0.264593 5.74026e-05 Final line search alpha, max atom move = 1 5.74026e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3164 | 8.3164 | 8.3164 | 0.0 | 89.64 Neigh | 0.27258 | 0.27258 | 0.27258 | 0.0 | 2.94 Comm | 0.18775 | 0.18775 | 0.18775 | 0.0 | 2.02 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.23 Other | | 0.479 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 64 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 : 404658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404658 -312.31151 -312.31151 -79.767343 84.724943 -27.425257 -296.60171 -312.31151 0 404700 -312.31202 -312.31202 -2.2338835 38.258791 -30.489953 -14.470489 -312.31202 0 404800 -312.31206 -312.31206 0.93324621 -1.1189215 -0.54689356 4.4655537 -312.31206 0 404900 -312.31206 -312.31206 -0.50800029 -1.3756357 -0.21202937 0.063664243 -312.31206 0 405000 -312.31206 -312.31206 -0.015943639 -0.10986745 -0.044995556 0.10703209 -312.31206 0 405100 -312.31206 -312.31206 0.014065379 0.021431104 0.017659695 0.0031053372 -312.31206 0 405200 -312.31206 -312.31206 3.2382569e-05 3.3991855e-05 3.7083894e-05 2.6071959e-05 -312.31206 0 Loop time of 9.11691 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.31150678 -312.312058916 -312.312058916 Force two-norm initial, final = 0.387282 8.17052e-08 Force max component initial, final = 0.360533 4.50728e-08 Final line search alpha, max atom move = 1 4.50728e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2195 | 8.2195 | 8.2195 | 0.0 | 90.16 Neigh | 0.3049 | 0.3049 | 0.3049 | 0.0 | 3.34 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 1.24 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.01 Other | | 0.4783 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 405200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405200 -312.36738 -312.36738 -72.312114 171.48143 -15.653939 -372.76384 -312.36738 0 405300 -312.36837 -312.36837 5.5015067 4.0658873 8.4171174 4.0215154 -312.36837 0 405400 -312.36837 -312.36837 1.8324958 1.7510437 0.41149657 3.3349472 -312.36837 0 405500 -312.36837 -312.36837 0.01715706 0.076079701 -0.32477591 0.30016739 -312.36837 0 405600 -312.36837 -312.36837 -0.0022069139 0.00011013018 -0.0020258978 -0.0047049741 -312.36837 0 405700 -312.36837 -312.36837 9.4544811e-06 0.00035039007 0.00015261939 -0.00047464601 -312.36837 0 405800 -312.36837 -312.36837 -3.189181e-06 -2.5218965e-06 -3.2874497e-06 -3.7581967e-06 -312.36837 0 405900 -312.36837 -312.36837 1.2167297e-07 1.5829582e-07 1.4481698e-07 6.1906108e-08 -312.36837 0 406000 -312.36837 -312.36837 -5.6298549e-10 -9.8725154e-09 6.2043498e-09 1.9792091e-09 -312.36837 0 406035 -312.36837 -312.36837 4.6499757e-10 1.0505989e-09 2.5055455e-09 -2.1611516e-09 -312.36837 0 Loop time of 14.1616 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.367380045 -312.36837404 -312.36837404 Force two-norm initial, final = 0.514671 5.14086e-12 Force max component initial, final = 0.453053 3.04496e-12 Final line search alpha, max atom move = 1 3.04496e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.749 | 12.749 | 12.749 | 0.0 | 90.02 Neigh | 0.25603 | 0.25603 | 0.25603 | 0.0 | 1.81 Comm | 0.31757 | 0.31757 | 0.31757 | 0.0 | 2.24 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.16 Other | | 0.8168 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 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 : 406035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406035 -312.43864 -312.43864 -91.613752 215.90792 -24.281145 -466.46803 -312.43864 0 406100 -312.44019 -312.44019 0.63840536 -14.066818 0.79668837 15.185346 -312.44019 0 406200 -312.44023 -312.44023 1.9006091 -0.21905263 1.3586819 4.562198 -312.44023 0 406300 -312.44024 -312.44024 1.4471618 2.9423597 0.88545306 0.51367278 -312.44024 0 406400 -312.44024 -312.44024 0.085324612 0.23289573 0.016823653 0.006254458 -312.44024 0 406500 -312.44024 -312.44024 0.033061993 0.054113495 0.022883082 0.022189402 -312.44024 0 406600 -312.44024 -312.44024 0.010708698 0.015696427 0.0072930539 0.0091366144 -312.44024 0 406700 -312.44024 -312.44024 0.00025960761 0.00031309163 0.0001665727 0.00029915849 -312.44024 0 406769 -312.44024 -312.44024 1.5486028e-06 2.3736642e-06 8.9006627e-07 1.3820779e-06 -312.44024 0 Loop time of 12.5136 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.43864104 -312.440235842 -312.440235842 Force two-norm initial, final = 0.645198 6.83384e-09 Force max component initial, final = 0.566868 2.88362e-09 Final line search alpha, max atom move = 1 2.88362e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.122 | 11.122 | 11.122 | 0.0 | 88.88 Neigh | 0.44505 | 0.44505 | 0.44505 | 0.0 | 3.56 Comm | 0.32938 | 0.32938 | 0.32938 | 0.0 | 2.63 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.01 Other | | 0.6158 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 406769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406769 -312.52165 -312.52165 -104.76328 267.29806 -42.699425 -538.88847 -312.52165 0 406800 -312.52366 -312.52366 5.2211718 14.395962 7.5646006 -6.2970471 -312.52366 0 406900 -312.52383 -312.52383 0.30559563 1.0830222 0.28980832 -0.45604361 -312.52383 0 407000 -312.52384 -312.52384 0.44530842 0.75437257 0.050054444 0.53149825 -312.52384 0 407100 -312.52384 -312.52384 0.61170572 0.083550232 0.39689517 1.3546717 -312.52384 0 407200 -312.52384 -312.52384 -0.12841667 0.10438548 -0.22677425 -0.26286124 -312.52384 0 407300 -312.52384 -312.52384 -0.071139684 -0.035161672 -0.10010161 -0.078155773 -312.52384 0 407400 -312.52384 -312.52384 -0.040423146 -0.10645285 -0.040530399 0.025713807 -312.52384 0 407500 -312.52384 -312.52384 -0.00078432855 -0.0060669962 -0.0092033418 0.012917352 -312.52384 0 407527 -312.52384 -312.52384 0.0017144662 0.0011298668 -0.004017586 0.0080311177 -312.52384 0 Loop time of 12.9379 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.521645234 -312.523835784 -312.523835784 Force two-norm initial, final = 0.755759 1.62533e-05 Force max component initial, final = 0.654771 9.75941e-06 Final line search alpha, max atom move = 1 9.75941e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.741 | 11.741 | 11.741 | 0.0 | 90.75 Neigh | 0.3171 | 0.3171 | 0.3171 | 0.0 | 2.45 Comm | 0.21219 | 0.21219 | 0.21219 | 0.0 | 1.64 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.01 Other | | 0.6656 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407527 -312.61242 -312.61242 -112.26101 291.3264 -43.022893 -585.08655 -312.61242 0 407600 -312.61506 -312.61506 -3.1681518 0.41150267 -26.418009 16.502051 -312.61506 0 407700 -312.61508 -312.61508 0.27006724 -1.7071214 1.3579255 1.1593976 -312.61508 0 407800 -312.61508 -312.61508 0.006707419 -0.096158669 0.045680836 0.07060009 -312.61508 0 407900 -312.61508 -312.61508 -0.0028184256 -0.014506924 -0.052520252 0.058571899 -312.61508 0 408000 -312.61508 -312.61508 -2.9107362e-06 0.00035974339 -0.00013735378 -0.00023112182 -312.61508 0 408100 -312.61508 -312.61508 1.108882e-06 1.6071968e-06 2.2351965e-06 -5.1574736e-07 -312.61508 0 408200 -312.61508 -312.61508 1.0464071e-09 5.4029993e-10 3.8164443e-10 2.2172769e-09 -312.61508 0 408293 -312.61508 -312.61508 -4.6723404e-10 7.5867173e-10 3.665994e-10 -2.5269733e-09 -312.61508 0 Loop time of 13.014 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.612424408 -312.615080597 -312.615080597 Force two-norm initial, final = 0.821204 3.40866e-12 Force max component initial, final = 0.710776 3.0703e-12 Final line search alpha, max atom move = 1 3.0703e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.687 | 11.687 | 11.687 | 0.0 | 89.81 Neigh | 0.27087 | 0.27087 | 0.27087 | 0.0 | 2.08 Comm | 0.35488 | 0.35488 | 0.35488 | 0.0 | 2.73 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.01 Other | | 0.6992 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 408293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408293 -312.70674 -312.70674 -87.933073 328.98169 -22.549439 -570.23147 -312.70674 0 408300 -312.70859 -312.70859 23.501129 -0.90253756 65.453228 5.9526954 -312.70859 0 408400 -312.70946 -312.70946 -4.0179136 -3.02343 -4.4188942 -4.6114166 -312.70946 0 408500 -312.70947 -312.70947 -2.0461725 0.22422975 -3.8292385 -2.5335088 -312.70947 0 408600 -312.70948 -312.70948 -2.7338472 -3.0376612 -3.6657986 -1.4980819 -312.70948 0 408700 -312.70948 -312.70948 -0.30955199 -1.0377301 0.54327651 -0.4342024 -312.70948 0 408800 -312.70948 -312.70948 0.0085077457 -0.023843433 -0.064611661 0.11397833 -312.70948 0 408900 -312.70948 -312.70948 -5.5416458e-05 3.441362e-05 -0.00011836656 -8.2296432e-05 -312.70948 0 409000 -312.70948 -312.70948 -5.869533e-07 -5.6750209e-07 -5.4994894e-07 -6.4340886e-07 -312.70948 0 409100 -312.70948 -312.70948 -3.8582497e-09 1.8980042e-08 -8.2620951e-09 -2.2292696e-08 -312.70948 0 409200 -312.70948 -312.70948 -3.7974567e-10 -2.6762216e-09 -9.2907044e-10 2.466055e-09 -312.70948 0 409278 -312.70948 -312.70948 2.3399137e-09 2.2094219e-09 4.6693288e-09 1.409905e-10 -312.70948 0 Loop time of 16.4764 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.706744406 -312.709480699 -312.709480699 Force two-norm initial, final = 0.826585 7.33786e-12 Force max component initial, final = 0.692599 5.67102e-12 Final line search alpha, max atom move = 1 5.67102e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.891 | 14.891 | 14.891 | 0.0 | 90.38 Neigh | 0.28088 | 0.28088 | 0.28088 | 0.0 | 1.70 Comm | 0.29157 | 0.29157 | 0.29157 | 0.0 | 1.77 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.022314 | 0.022314 | 0.022314 | 0.0 | 0.14 Other | | 0.9904 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 409278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409278 -312.79905 -312.79905 -111.35063 281.1578 -33.859143 -581.35055 -312.79905 0 409300 -312.80151 -312.80151 16.676379 20.203234 -19.694119 49.520022 -312.80151 0 409400 -312.80183 -312.80183 2.8126144 0.88875978 3.2762128 4.2728707 -312.80183 0 409500 -312.80183 -312.80183 -0.69000082 -1.514654 0.053997771 -0.6093462 -312.80183 0 409600 -312.80183 -312.80183 -0.043820988 -0.037134093 -0.043129545 -0.051199325 -312.80183 0 409700 -312.80183 -312.80183 -0.00079083905 -0.0004244554 0.0019285418 -0.0038766035 -312.80183 0 409800 -312.80183 -312.80183 -2.0127716e-07 3.7295891e-06 9.6348508e-07 -5.2969057e-06 -312.80183 0 409864 -312.80183 -312.80183 -3.3344429e-06 -3.8613475e-06 -3.178953e-06 -2.9630281e-06 -312.80183 0 Loop time of 10.0856 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.799054257 -312.801829882 -312.801829882 Force two-norm initial, final = 0.811654 8.15405e-09 Force max component initial, final = 0.705996 4.68709e-09 Final line search alpha, max atom move = 1 4.68709e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.014 | 9.014 | 9.014 | 0.0 | 89.38 Neigh | 0.2634 | 0.2634 | 0.2634 | 0.0 | 2.61 Comm | 0.2479 | 0.2479 | 0.2479 | 0.0 | 2.46 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.017522 | 0.017522 | 0.017522 | 0.0 | 0.17 Other | | 0.5425 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 409864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409864 -312.88331 -312.88331 -127.50343 211.45664 -40.462393 -553.50455 -312.88331 0 409900 -312.88553 -312.88553 -7.5990195 62.554077 1.6302992 -86.981435 -312.88553 0 410000 -312.88572 -312.88572 2.3118315 -8.4225997 10.954212 4.4038818 -312.88572 0 410100 -312.88574 -312.88574 -1.8465884 -3.6572961 -0.080056705 -1.8024124 -312.88574 0 410200 -312.88575 -312.88575 -0.69502945 0.20404173 -0.56592652 -1.7232035 -312.88575 0 410300 -312.88575 -312.88575 -0.10115386 -0.13178865 -0.05443765 -0.11723528 -312.88575 0 410400 -312.88575 -312.88575 0.0015466152 0.0089813963 0.0016996599 -0.0060412106 -312.88575 0 410500 -312.88575 -312.88575 0.00028715122 0.00015024254 9.4324235e-05 0.00061688688 -312.88575 0 410600 -312.88575 -312.88575 -2.671368e-07 -2.4083945e-06 3.7268506e-06 -2.1198666e-06 -312.88575 0 410700 -312.88575 -312.88575 -1.3411022e-08 -1.068382e-08 -9.3053212e-09 -2.0243923e-08 -312.88575 0 410800 -312.88575 -312.88575 2.8212967e-09 1.164951e-08 -1.4407192e-08 1.1221572e-08 -312.88575 0 410831 -312.88575 -312.88575 7.8130552e-09 -4.1189682e-10 2.2175847e-08 1.6752156e-09 -312.88575 0 Loop time of 16.454 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.883306223 -312.885745835 -312.885745835 Force two-norm initial, final = 0.745436 2.76193e-11 Force max component initial, final = 0.672059 2.69228e-11 Final line search alpha, max atom move = 1 2.69228e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.652 | 14.652 | 14.652 | 0.0 | 89.05 Neigh | 0.57528 | 0.57528 | 0.57528 | 0.0 | 3.50 Comm | 0.31524 | 0.31524 | 0.31524 | 0.0 | 1.92 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.01 Other | | 0.9091 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 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 : 410831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410831 -312.9533 -312.9533 -123.882 126.39483 29.765872 -527.8067 -312.9533 0 410900 -312.95502 -312.95502 -8.1753953 -24.989194 -1.0774142 1.5404225 -312.95502 0 411000 -312.95514 -312.95514 -1.259015 -1.1037449 -1.7554872 -0.91781303 -312.95514 0 411100 -312.95514 -312.95514 -0.21262208 1.0889967 0.45871706 -2.18558 -312.95514 0 411200 -312.95514 -312.95514 -0.62503845 -0.69736921 -0.12471074 -1.0530354 -312.95514 0 411300 -312.95514 -312.95514 -0.026229222 -0.16149327 0.030059411 0.052746189 -312.95514 0 411400 -312.95514 -312.95514 0.073687979 0.12147346 0.034572974 0.065017502 -312.95514 0 411500 -312.95514 -312.95514 -0.0054979262 -0.010837592 0.02396114 -0.029617327 -312.95514 0 Loop time of 11.7654 on 1 procs for 669 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 = -312.953304931 -312.955143913 -312.955143913 Force two-norm initial, final = 0.678209 5.63076e-05 Force max component initial, final = 0.640733 3.59597e-05 Final line search alpha, max atom move = 1 3.59597e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.305 | 10.305 | 10.305 | 0.0 | 87.59 Neigh | 0.55839 | 0.55839 | 0.55839 | 0.0 | 4.75 Comm | 0.29512 | 0.29512 | 0.29512 | 0.0 | 2.51 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.01764 | 0.01764 | 0.01764 | 0.0 | 0.15 Other | | 0.5892 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411500 -313.00199 -313.00199 -111.58216 77.62258 -16.059869 -396.30918 -313.00199 0 411600 -313.00297 -313.00297 -18.975014 -11.415321 -22.569337 -22.940384 -313.00297 0 411700 -313.003 -313.003 -2.6872875 -7.5760367 1.7791694 -2.2649951 -313.003 0 411800 -313.003 -313.003 -1.7192528 -2.4133801 -1.4283942 -1.3159839 -313.003 0 411900 -313.003 -313.003 0.11394926 0.60869141 -0.79526307 0.52841943 -313.003 0 412000 -313.003 -313.003 0.090918711 -0.008573868 0.036786974 0.24454303 -313.003 0 412100 -313.003 -313.003 0.001242728 -0.029702023 -0.003239755 0.036669962 -313.003 0 412200 -313.003 -313.003 -0.0043591442 0.0036139823 0.0048577587 -0.021549174 -313.003 0 412300 -313.003 -313.003 7.211883e-09 -4.9057592e-06 3.9038777e-06 1.0235171e-06 -313.003 0 412365 -313.003 -313.003 -3.907679e-08 1.283815e-07 -5.0801769e-08 -1.9481011e-07 -313.003 0 Loop time of 14.8682 on 1 procs for 865 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 = -313.001988282 -313.003004657 -313.003004657 Force two-norm initial, final = 0.503195 2.91999e-10 Force max component initial, final = 0.481014 2.3647e-10 Final line search alpha, max atom move = 1 2.3647e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.097 | 13.097 | 13.097 | 0.0 | 88.08 Neigh | 0.52177 | 0.52177 | 0.52177 | 0.0 | 3.51 Comm | 0.39449 | 0.39449 | 0.39449 | 0.0 | 2.65 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.042562 | 0.042562 | 0.042562 | 0.0 | 0.29 Other | | 0.8124 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 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 : 412365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412365 -313.02421 -313.02421 -39.586617 6.9710133 8.2692148 -134.00008 -313.02421 0 412400 -313.02436 -313.02436 -3.9296367 -4.4641811 -21.663129 14.3384 -313.02436 0 412500 -313.02438 -313.02438 -2.9525375 -3.5993579 -3.5369208 -1.7213339 -313.02438 0 412600 -313.02438 -313.02438 0.077489335 -0.31630007 -0.073090985 0.62185906 -313.02438 0 412700 -313.02438 -313.02438 -1.1610328 -1.4024841 -1.2887148 -0.79189941 -313.02438 0 412800 -313.02438 -313.02438 0.034948601 0.031342872 0.02718125 0.046321681 -313.02438 0 412900 -313.02438 -313.02438 -0.00087230128 -0.0012845351 -0.0015434113 0.0002110426 -313.02438 0 412924 -313.02438 -313.02438 -2.0451224e-06 3.1502532e-05 -3.1869371e-05 -5.7685288e-06 -313.02438 0 Loop time of 9.53373 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024205942 -313.024381424 -313.024381424 Force two-norm initial, final = 0.171295 8.70546e-08 Force max component initial, final = 0.162615 3.86726e-08 Final line search alpha, max atom move = 1 3.86726e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4491 | 8.4491 | 8.4491 | 0.0 | 88.62 Neigh | 0.21795 | 0.21795 | 0.21795 | 0.0 | 2.29 Comm | 0.1709 | 0.1709 | 0.1709 | 0.0 | 1.79 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.6944 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 44 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 : 412924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412924 -313.01682 -313.01682 9.9333455 -77.87571 60.508782 47.166964 -313.01682 0 413000 -313.01686 -313.01686 -0.92155111 1.0614626 -1.5733968 -2.2527192 -313.01686 0 413100 -313.01686 -313.01686 0.0085334948 -0.49629303 -0.24282087 0.76471438 -313.01686 0 413200 -313.01686 -313.01686 -0.30597064 -0.62938572 0.11631435 -0.40484056 -313.01686 0 413300 -313.01686 -313.01686 -0.016057197 0.048276332 0.0030720144 -0.099519936 -313.01686 0 413400 -313.01686 -313.01686 -0.00013607376 -0.0015486152 -0.0054201667 0.0065605606 -313.01686 0 413431 -313.01686 -313.01686 9.1662301e-06 -0.00040712153 0.00022637812 0.0002082421 -313.01686 0 Loop time of 8.50264 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.016817481 -313.016859829 -313.016859829 Force two-norm initial, final = 0.134667 8.31363e-07 Force max component initial, final = 0.0945003 4.9408e-07 Final line search alpha, max atom move = 1 4.9408e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8335 | 7.8335 | 7.8335 | 0.0 | 92.13 Neigh | 0.056408 | 0.056408 | 0.056408 | 0.0 | 0.66 Comm | 0.14215 | 0.14215 | 0.14215 | 0.0 | 1.67 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.01 Other | | 0.4694 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413431 -312.98159 -312.98159 44.821721 -166.25667 83.671661 217.05017 -312.98159 0 413500 -312.98199 -312.98199 -5.2788012 -11.402191 0.81144985 -5.2456624 -312.98199 0 413600 -312.982 -312.982 -1.4913979 -0.97550439 -3.2265223 -0.27216713 -312.982 0 413700 -312.982 -312.982 0.94411287 1.0546461 0.71048288 1.0672096 -312.982 0 413800 -312.982 -312.982 0.26318573 0.6419007 -0.39960553 0.54726201 -312.982 0 413900 -312.982 -312.982 0.006963361 -0.018280512 0.017203256 0.021967339 -312.982 0 413910 -312.982 -312.982 0.027429474 0.057953413 0.011353396 0.012981614 -312.982 0 Loop time of 8.12717 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.981592949 -312.982000474 -312.982000474 Force two-norm initial, final = 0.355397 7.68099e-05 Force max component initial, final = 0.263389 7.03431e-05 Final line search alpha, max atom move = 1 7.03431e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2893 | 7.2893 | 7.2893 | 0.0 | 89.69 Neigh | 0.22669 | 0.22669 | 0.22669 | 0.0 | 2.79 Comm | 0.15792 | 0.15792 | 0.15792 | 0.0 | 1.94 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.01 Other | | 0.4521 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 413910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413910 -312.92379 -312.92379 127.41402 -199.75909 117.82048 464.18066 -312.92379 0 414000 -312.92513 -312.92513 12.999389 -4.2566927 36.217816 7.0370432 -312.92513 0 414100 -312.92515 -312.92515 -0.31356964 -0.29248324 -0.9803474 0.33212171 -312.92515 0 414200 -312.92515 -312.92515 -0.26462422 -0.16941676 -1.0324835 0.40802761 -312.92515 0 414300 -312.92515 -312.92515 0.022459778 0.20039274 -0.024035493 -0.10897791 -312.92515 0 414368 -312.92515 -312.92515 -0.00079533262 -7.4590995e-05 -0.006140991 0.0038295841 -312.92515 0 Loop time of 7.98458 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.923788723 -312.925153206 -312.925153206 Force two-norm initial, final = 0.643563 9.58857e-06 Force max component initial, final = 0.563316 7.45291e-06 Final line search alpha, max atom move = 1 7.45291e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0698 | 7.0698 | 7.0698 | 0.0 | 88.54 Neigh | 0.3819 | 0.3819 | 0.3819 | 0.0 | 4.78 Comm | 0.14773 | 0.14773 | 0.14773 | 0.0 | 1.85 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.01 Other | | 0.384 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 414368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414368 -312.85193 -312.85193 118.54639 -225.54369 120.94955 460.23329 -312.85193 0 414400 -312.85372 -312.85372 10.630251 6.8807312 7.0653569 17.944666 -312.85372 0 414500 -312.85394 -312.85394 -0.84013533 0.29950338 -0.77098323 -2.0489261 -312.85394 0 414600 -312.85395 -312.85395 4.7123119 5.6178819 7.2681195 1.2509344 -312.85395 0 414700 -312.85395 -312.85395 -0.71840254 -0.88836783 -0.75361823 -0.51322157 -312.85395 0 414800 -312.85395 -312.85395 -0.11450364 -0.095440854 0.03905086 -0.28712091 -312.85395 0 414900 -312.85395 -312.85395 0.079461357 0.052703917 0.075532582 0.11014757 -312.85395 0 414962 -312.85395 -312.85395 -0.00032336165 1.1639504e-05 0.0011648983 -0.0021466228 -312.85395 0 Loop time of 10.2084 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.851927785 -312.853948771 -312.853948771 Force two-norm initial, final = 0.659382 3.82433e-06 Force max component initial, final = 0.558624 2.60524e-06 Final line search alpha, max atom move = 1 2.60524e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7449 | 8.7449 | 8.7449 | 0.0 | 85.66 Neigh | 0.58734 | 0.58734 | 0.58734 | 0.0 | 5.75 Comm | 0.17156 | 0.17156 | 0.17156 | 0.0 | 1.68 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.01 Other | | 0.7031 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 89 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 : 414962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414962 -312.80506 -312.80506 59.266033 -10.386334 -124.02999 312.21442 -312.80506 0 415000 -312.80582 -312.80582 4.2575912 -0.97463433 15.036907 -1.289499 -312.80582 0 415100 -312.80587 -312.80587 0.61439586 -0.22014037 0.28200955 1.7813184 -312.80587 0 415200 -312.80588 -312.80588 -0.58955471 0.49650395 -0.41313696 -1.8520311 -312.80588 0 415300 -312.80588 -312.80588 -0.23219119 -0.28511246 -0.2962579 -0.11520321 -312.80588 0 415400 -312.80588 -312.80588 0.014661591 -0.0079793872 -0.024589744 0.076553903 -312.80588 0 415495 -312.80588 -312.80588 0.01959248 0.00626772 0.024655531 0.02785419 -312.80588 0 Loop time of 8.92225 on 1 procs for 533 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 = -312.805063673 -312.805875886 -312.805875886 Force two-norm initial, final = 0.423516 6.19127e-05 Force max component initial, final = 0.379053 3.38145e-05 Final line search alpha, max atom move = 1 3.38145e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9278 | 7.9278 | 7.9278 | 0.0 | 88.85 Neigh | 0.31402 | 0.31402 | 0.31402 | 0.0 | 3.52 Comm | 0.16871 | 0.16871 | 0.16871 | 0.0 | 1.89 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.017381 | 0.017381 | 0.017381 | 0.0 | 0.19 Other | | 0.4941 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 415495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415495 -312.71715 -312.71715 111.38807 -315.83083 83.934415 566.06062 -312.71715 0 415500 -312.71876 -312.71876 -36.303787 -1.5128869 -45.933751 -61.464724 -312.71876 0 415600 -312.71962 -312.71962 -0.50420574 1.241448 -0.18571032 -2.5683549 -312.71962 0 415700 -312.71963 -312.71963 -0.77398486 -0.47377431 0.70724822 -2.5554285 -312.71963 0 415800 -312.71963 -312.71963 -0.49027963 -0.64165647 -1.3435929 0.51441049 -312.71963 0 415900 -312.71963 -312.71963 -0.019999559 -0.68073565 0.31049666 0.31024032 -312.71963 0 416000 -312.71963 -312.71963 0.00049878557 -0.0013990149 0.00097274928 0.0019226223 -312.71963 0 416073 -312.71963 -312.71963 -0.0022686631 -0.0042217331 -0.001739504 -0.00084475213 -312.71963 0 Loop time of 10.1744 on 1 procs for 578 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 = -312.717149458 -312.719631818 -312.719631818 Force two-norm initial, final = 0.818073 5.75177e-06 Force max component initial, final = 0.687328 5.1287e-06 Final line search alpha, max atom move = 1 5.1287e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7141 | 8.7141 | 8.7141 | 0.0 | 85.65 Neigh | 0.7466 | 0.7466 | 0.7466 | 0.0 | 7.34 Comm | 0.22173 | 0.22173 | 0.22173 | 0.0 | 2.18 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.01 Other | | 0.4905 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416073 -312.63022 -312.63022 113.56174 -272.90361 77.094416 536.49442 -312.63022 0 416100 -312.63254 -312.63254 8.808315 38.869706 40.181827 -52.626588 -312.63254 0 416200 -312.63279 -312.63279 1.468493 0.72608667 1.9550883 1.7243042 -312.63279 0 416300 -312.63279 -312.63279 0.039675578 0.18981827 0.042899041 -0.11369058 -312.63279 0 416400 -312.63279 -312.63279 0.33643769 0.53054458 0.016108252 0.46266023 -312.63279 0 416500 -312.63279 -312.63279 0.001900781 -0.018140848 0.017277153 0.0065660388 -312.63279 0 416600 -312.63279 -312.63279 2.4002138e-05 3.1249411e-05 -1.6168822e-05 5.6925823e-05 -312.63279 0 416700 -312.63279 -312.63279 -1.4667814e-07 2.4492565e-07 9.9917203e-08 -7.8487729e-07 -312.63279 0 416720 -312.63279 -312.63279 -3.0745513e-08 -4.445698e-08 4.8782567e-08 -9.6562125e-08 -312.63279 0 Loop time of 11.0391 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.630220366 -312.632792494 -312.632792494 Force two-norm initial, final = 0.763183 2.42091e-10 Force max component initial, final = 0.651562 1.1726e-10 Final line search alpha, max atom move = 1 1.1726e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8762 | 9.8762 | 9.8762 | 0.0 | 89.47 Neigh | 0.35717 | 0.35717 | 0.35717 | 0.0 | 3.24 Comm | 0.26746 | 0.26746 | 0.26746 | 0.0 | 2.42 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.01 Other | | 0.5367 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 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 : 416720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416720 -312.54963 -312.54963 79.207637 -300.31681 67.061269 470.87845 -312.54963 0 416800 -312.55185 -312.55185 10.96653 46.469439 19.654502 -33.224352 -312.55185 0 416900 -312.55195 -312.55195 1.8255041 -4.3555854 8.7382469 1.0938507 -312.55195 0 417000 -312.55195 -312.55195 1.1179817 3.3764874 0.19059996 -0.21314238 -312.55195 0 417100 -312.55195 -312.55195 0.35554974 0.3044721 0.1937817 0.56839544 -312.55195 0 417200 -312.55195 -312.55195 -0.012898268 -0.056906967 0.084469478 -0.066257316 -312.55195 0 417300 -312.55195 -312.55195 -0.0049436679 -0.0043673104 -0.014490808 0.004027115 -312.55195 0 417400 -312.55195 -312.55195 0.00031668593 -0.00026562688 0.0015968823 -0.00038119763 -312.55195 0 417465 -312.55195 -312.55195 9.2661399e-08 -3.661327e-05 3.6454535e-05 4.3671897e-07 -312.55195 0 Loop time of 12.8958 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.549625377 -312.551951446 -312.551951446 Force two-norm initial, final = 0.707391 6.77239e-08 Force max component initial, final = 0.572015 4.44978e-08 Final line search alpha, max atom move = 1 4.44978e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 86.09 Neigh | 0.73279 | 0.73279 | 0.73279 | 0.0 | 5.68 Comm | 0.31658 | 0.31658 | 0.31658 | 0.0 | 2.45 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.17 Other | | 0.7225 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417465 -312.48042 -312.48042 37.202867 -276.69091 25.692191 362.60732 -312.48042 0 417500 -312.48174 -312.48174 -39.808044 -44.960885 -64.819069 -9.6441796 -312.48174 0 417600 -312.48187 -312.48187 0.70063451 -0.83075798 0.31753255 2.6151289 -312.48187 0 417700 -312.48187 -312.48187 -0.24219363 -2.8649264 -3.6060162 5.7443617 -312.48187 0 417800 -312.48187 -312.48187 0.061310352 -0.12140582 -0.033902524 0.3392394 -312.48187 0 417900 -312.48187 -312.48187 0.0090803793 0.003486309 -0.031896023 0.055650851 -312.48187 0 418000 -312.48187 -312.48187 0.00066312083 0.00058657933 0.00024164368 0.0011611395 -312.48187 0 418100 -312.48187 -312.48187 5.6168196e-05 6.0553186e-05 9.3782112e-05 1.4169289e-05 -312.48187 0 418200 -312.48187 -312.48187 1.2924169e-08 1.651017e-07 -1.4446605e-07 1.8136865e-08 -312.48187 0 418300 -312.48187 -312.48187 1.3096106e-08 1.9691309e-08 8.9088274e-09 1.0688182e-08 -312.48187 0 418390 -312.48187 -312.48187 -2.8713981e-09 -5.3275113e-09 8.0314207e-10 -4.0898251e-09 -312.48187 0 Loop time of 15.6861 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.48041594 -312.481874693 -312.481874693 Force two-norm initial, final = 0.577184 8.44683e-12 Force max component initial, final = 0.440604 6.47549e-12 Final line search alpha, max atom move = 1 6.47549e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.026 | 14.026 | 14.026 | 0.0 | 89.41 Neigh | 0.42421 | 0.42421 | 0.42421 | 0.0 | 2.70 Comm | 0.24969 | 0.24969 | 0.24969 | 0.0 | 1.59 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.01 Other | | 0.9846 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418390 -312.42428 -312.42428 73.038859 -223.02498 52.272717 389.86884 -312.42428 0 418400 -312.42514 -312.42514 11.47712 19.435402 14.803299 0.1926589 -312.42514 0 418500 -312.42541 -312.42541 -5.3493502 -3.0368975 -5.8551075 -7.1560455 -312.42541 0 418600 -312.42542 -312.42542 1.8291775 1.7677161 0.81799701 2.9018194 -312.42542 0 418700 -312.42542 -312.42542 1.3271925 1.0228977 0.85940114 2.0992786 -312.42542 0 418800 -312.42542 -312.42542 -0.028196434 -0.024244847 -0.011550411 -0.048794044 -312.42542 0 418897 -312.42542 -312.42542 4.4415023e-05 0.0014183116 -0.0013329962 4.7929624e-05 -312.42542 0 Loop time of 8.64845 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.424275373 -312.425421413 -312.425421413 Force two-norm initial, final = 0.56638 5.22065e-06 Force max component initial, final = 0.473782 1.72409e-06 Final line search alpha, max atom move = 1 1.72409e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7221 | 7.7221 | 7.7221 | 0.0 | 89.29 Neigh | 0.26625 | 0.26625 | 0.26625 | 0.0 | 3.08 Comm | 0.18563 | 0.18563 | 0.18563 | 0.0 | 2.15 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.01 Other | | 0.4734 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 418897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418897 -312.38357 -312.38357 26.278109 -163.38095 32.611422 209.60385 -312.38357 0 418900 -312.38367 -312.38367 -81.487563 -2.5522145 -287.36556 45.455082 -312.38367 0 419000 -312.38405 -312.38405 0.85598275 1.3725243 0.42528905 0.77013494 -312.38405 0 419100 -312.38405 -312.38405 1.2860443 1.4493737 0.58841702 1.8203422 -312.38405 0 419200 -312.38405 -312.38405 0.0047672706 0.079615421 -0.0035605684 -0.061753041 -312.38405 0 419300 -312.38405 -312.38405 3.362707e-05 0.0076831925 -0.010233343 0.0026510317 -312.38405 0 419337 -312.38405 -312.38405 -0.00025323753 -6.6479519e-05 -5.9362107e-05 -0.00063387096 -312.38405 0 Loop time of 7.33159 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.383573341 -312.384054397 -312.384054397 Force two-norm initial, final = 0.338513 7.83363e-07 Force max component initial, final = 0.254749 7.70348e-07 Final line search alpha, max atom move = 1 7.70348e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6089 | 6.6089 | 6.6089 | 0.0 | 90.14 Neigh | 0.15723 | 0.15723 | 0.15723 | 0.0 | 2.14 Comm | 0.15499 | 0.15499 | 0.15499 | 0.0 | 2.11 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.01 Other | | 0.4095 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419337 -312.35991 -312.35991 -23.772235 -125.38002 -14.158811 68.222121 -312.35991 0 419400 -312.36004 -312.36004 -0.38521142 0.63814692 -0.9137935 -0.87998767 -312.36004 0 419500 -312.36004 -312.36004 0.19061003 0.27180911 0.18404809 0.11597287 -312.36004 0 419600 -312.36004 -312.36004 -0.090246168 0.0048511388 -0.030611951 -0.24497769 -312.36004 0 419700 -312.36004 -312.36004 -0.0020331242 0.0099693662 0.005706615 -0.021775354 -312.36004 0 419773 -312.36004 -312.36004 -0.0065134095 0.019317094 -0.074447506 0.035590183 -312.36004 0 Loop time of 7.28377 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.359911974 -312.360039055 -312.360039055 Force two-norm initial, final = 0.182954 0.000103389 Force max component initial, final = 0.152393 9.04832e-05 Final line search alpha, max atom move = 1 9.04832e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4435 | 6.4435 | 6.4435 | 0.0 | 88.46 Neigh | 0.18129 | 0.18129 | 0.18129 | 0.0 | 2.49 Comm | 0.16725 | 0.16725 | 0.16725 | 0.0 | 2.30 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.00 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.01 Other | | 0.4907 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419773 -312.35405 -312.35405 -7.095143 -9.023061 -27.34227 15.079902 -312.35405 0 419800 -312.35407 -312.35407 1.1277147 1.3095117 2.1242217 -0.050589338 -312.35407 0 419900 -312.35407 -312.35407 -0.48966361 -0.43803732 -0.32593418 -0.70501933 -312.35407 0 420000 -312.35407 -312.35407 -0.020975182 -0.050740407 0.013369448 -0.025554587 -312.35407 0 420085 -312.35407 -312.35407 0.0075845707 0.020326655 -0.0095334797 0.011960537 -312.35407 0 Loop time of 5.10975 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.354052597 -312.354066006 -312.354066006 Force two-norm initial, final = 0.0437296 3.34656e-05 Force max component initial, final = 0.0332323 2.47051e-05 Final line search alpha, max atom move = 1 2.47051e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6258 | 4.6258 | 4.6258 | 0.0 | 90.53 Neigh | 0.066401 | 0.066401 | 0.066401 | 0.0 | 1.30 Comm | 0.077691 | 0.077691 | 0.077691 | 0.0 | 1.52 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.01 Other | | 0.3392 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 420085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420085 -312.36566 -312.36566 -56.212794 -38.135578 -16.931412 -113.57139 -312.36566 0 420100 -312.36573 -312.36573 -0.34422366 4.2953965 1.1407427 -6.4688102 -312.36573 0 420200 -312.36575 -312.36575 1.0627994 1.3787778 2.9075386 -1.0979181 -312.36575 0 420300 -312.36575 -312.36575 1.8061677 1.8332432 1.8650533 1.7202067 -312.36575 0 420400 -312.36575 -312.36575 -0.48116833 0.87018351 -0.49211407 -1.8215744 -312.36575 0 420500 -312.36575 -312.36575 0.015842931 0.0043435101 0.044628392 -0.0014431078 -312.36575 0 420600 -312.36575 -312.36575 -0.0063269833 -0.011066088 -0.0046110741 -0.003303788 -312.36575 0 420700 -312.36575 -312.36575 8.7921112e-06 9.1974579e-06 7.6940042e-06 9.4848714e-06 -312.36575 0 420800 -312.36575 -312.36575 2.4627449e-07 1.8579285e-07 3.0467289e-07 2.4835772e-07 -312.36575 0 420842 -312.36575 -312.36575 -7.9673022e-09 1.9544508e-08 1.4436511e-08 -5.7882925e-08 -312.36575 0 Loop time of 12.6126 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.365662803 -312.365752515 -312.365752515 Force two-norm initial, final = 0.150733 1.40162e-10 Force max component initial, final = 0.138036 7.03495e-11 Final line search alpha, max atom move = 1 7.03495e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.666 | 11.666 | 11.666 | 0.0 | 92.50 Neigh | 0.099056 | 0.099056 | 0.099056 | 0.0 | 0.79 Comm | 0.2739 | 0.2739 | 0.2739 | 0.0 | 2.17 Output | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.16 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.01 Other | | 0.5512 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 420842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420842 -312.39546 -312.39546 -80.020737 24.268722 -32.367166 -231.96377 -312.39546 0 420900 -312.39578 -312.39578 3.0311898 0.64459308 12.984854 -4.535878 -312.39578 0 421000 -312.39579 -312.39579 -1.1845559 -1.1441969 0.57208475 -2.9815556 -312.39579 0 421100 -312.39579 -312.39579 0.074595853 0.090283539 0.11592879 0.017575224 -312.39579 0 421200 -312.39579 -312.39579 -3.5821219e-05 -0.0048134335 0.0035292851 0.0011766848 -312.39579 0 421219 -312.39579 -312.39579 -0.0033458268 -0.004741686 -0.0061281671 0.00083237273 -312.39579 0 Loop time of 6.52027 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.395462583 -312.395793845 -312.395793845 Force two-norm initial, final = 0.294558 1.22303e-05 Force max component initial, final = 0.281908 7.44684e-06 Final line search alpha, max atom move = 1 7.44684e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.834 | 5.834 | 5.834 | 0.0 | 89.48 Neigh | 0.26955 | 0.26955 | 0.26955 | 0.0 | 4.13 Comm | 0.15828 | 0.15828 | 0.15828 | 0.0 | 2.43 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.01 Other | | 0.2574 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421219 -312.44167 -312.44167 -60.086759 164.77713 -40.169447 -304.86796 -312.44167 0 421300 -312.44234 -312.44234 -0.87860268 -0.80672555 -1.414293 -0.41478949 -312.44234 0 421400 -312.44234 -312.44234 -0.47959387 -0.46138134 -0.63273063 -0.34466964 -312.44234 0 421500 -312.44234 -312.44234 -0.75652447 -0.74008528 -0.55640981 -0.97307831 -312.44234 0 421600 -312.44234 -312.44234 -0.028674361 -0.14649795 -2.267809 2.3282839 -312.44234 0 421700 -312.44234 -312.44234 0.011078735 0.0066655653 0.050826173 -0.024255533 -312.44234 0 421800 -312.44234 -312.44234 0.010168271 0.015072041 -0.0099406543 0.025373426 -312.44234 0 421900 -312.44234 -312.44234 0.00096733106 0.00064046311 0.0022263255 3.5204533e-05 -312.44234 0 422000 -312.44234 -312.44234 -7.0291693e-08 -1.2976352e-06 1.0741258e-06 1.2634312e-08 -312.44234 0 422100 -312.44234 -312.44234 2.3121219e-08 -8.6035994e-08 8.6596554e-08 6.8803097e-08 -312.44234 0 422112 -312.44234 -312.44234 3.6324058e-08 9.2682357e-08 -7.8812e-08 9.5101816e-08 -312.44234 0 Loop time of 14.8516 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.441669138 -312.442344446 -312.442344446 Force two-norm initial, final = 0.436306 1.88724e-10 Force max component initial, final = 0.370463 1.15572e-10 Final line search alpha, max atom move = 1 1.15572e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.615 | 13.615 | 13.615 | 0.0 | 91.67 Neigh | 0.19399 | 0.19399 | 0.19399 | 0.0 | 1.31 Comm | 0.32633 | 0.32633 | 0.32633 | 0.0 | 2.20 Output | 0.020669 | 0.020669 | 0.020669 | 0.0 | 0.14 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.01 Other | | 0.6939 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 40 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 : 422112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422112 -312.50206 -312.50206 -90.312833 187.02504 -55.80043 -402.16311 -312.50206 0 422200 -312.50325 -312.50325 -1.6139236 0.30438083 -3.0869815 -2.0591702 -312.50325 0 422300 -312.50326 -312.50326 2.2064226 2.0187461 1.8069166 2.7936052 -312.50326 0 422400 -312.50326 -312.50326 -0.21624272 -0.59455552 -0.84799696 0.79382433 -312.50326 0 422500 -312.50326 -312.50326 0.028709984 0.062893519 -0.030206818 0.053443252 -312.50326 0 422600 -312.50326 -312.50326 -0.074165816 -0.093318003 -0.032080678 -0.097098765 -312.50326 0 422700 -312.50326 -312.50326 2.6493071e-06 -0.00011109555 7.0493518e-05 4.8549954e-05 -312.50326 0 422711 -312.50326 -312.50326 0.00026561633 0.00068992889 -1.2581563e-05 0.00011950165 -312.50326 0 Loop time of 10.1678 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.502058947 -312.503257754 -312.503257754 Force two-norm initial, final = 0.560278 8.53356e-07 Force max component initial, final = 0.488642 8.38038e-07 Final line search alpha, max atom move = 1 8.38038e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2699 | 9.2699 | 9.2699 | 0.0 | 91.17 Neigh | 0.25503 | 0.25503 | 0.25503 | 0.0 | 2.51 Comm | 0.10857 | 0.10857 | 0.10857 | 0.0 | 1.07 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.01 Other | | 0.5328 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 54 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 : 422711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422711 -312.57529 -312.57529 -79.008051 266.76957 -34.809115 -468.98461 -312.57529 0 422800 -312.57694 -312.57694 1.8428067 -6.3818688 12.707598 -0.79730874 -312.57694 0 422900 -312.57697 -312.57697 2.0547745 0.88756003 2.577164 2.6995993 -312.57697 0 423000 -312.57697 -312.57697 1.0406703 0.6151396 1.7500878 0.75678348 -312.57697 0 423100 -312.57697 -312.57697 -0.078516901 -0.051005246 -0.13833095 -0.046214504 -312.57697 0 423200 -312.57697 -312.57697 -0.00065514139 -0.0032152401 0.00068321466 0.00056660132 -312.57697 0 423300 -312.57697 -312.57697 0.00014072629 0.0017493163 0.00084814171 -0.0021752792 -312.57697 0 423400 -312.57697 -312.57697 5.5749557e-05 3.5148985e-05 1.4655444e-05 0.00011744424 -312.57697 0 423500 -312.57697 -312.57697 -7.3153786e-11 7.8433558e-09 -1.1523716e-08 3.4608986e-09 -312.57697 0 423543 -312.57697 -312.57697 -1.7598611e-09 -1.959832e-09 -2.1628291e-08 1.830854e-08 -312.57697 0 Loop time of 14.1348 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.575289969 -312.576966869 -312.576966869 Force two-norm initial, final = 0.676428 4.26078e-11 Force max component initial, final = 0.569748 2.62736e-11 Final line search alpha, max atom move = 1 2.62736e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.558 | 12.558 | 12.558 | 0.0 | 88.85 Neigh | 0.43683 | 0.43683 | 0.43683 | 0.0 | 3.09 Comm | 0.36376 | 0.36376 | 0.36376 | 0.0 | 2.57 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0017054 | 0.0017054 | 0.0017054 | 0.0 | 0.01 Other | | 0.7738 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 93 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 : 423543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423543 -312.6569 -312.6569 -101.3622 291.72018 -73.349721 -522.45708 -312.6569 0 423600 -312.65892 -312.65892 -13.070491 2.2304569 -13.075285 -28.366645 -312.65892 0 423700 -312.65904 -312.65904 1.6769049 -7.7907362 10.957049 1.8644023 -312.65904 0 423800 -312.65904 -312.65904 0.24326561 -0.16767813 0.76971894 0.127756 -312.65904 0 423900 -312.65904 -312.65904 -0.75869737 -0.41781565 -1.5272326 -0.33104386 -312.65904 0 424000 -312.65904 -312.65904 0.075029874 0.010429065 0.071220057 0.1434405 -312.65904 0 424100 -312.65904 -312.65904 0.028918384 0.041964939 0.019658388 0.025131823 -312.65904 0 424117 -312.65904 -312.65904 -0.0062087694 -0.005853537 -0.0088682012 -0.0039045702 -312.65904 0 Loop time of 10.1185 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.656899737 -312.659041992 -312.659041992 Force two-norm initial, final = 0.754515 1.97281e-05 Force max component initial, final = 0.634621 1.07715e-05 Final line search alpha, max atom move = 1 1.07715e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6925 | 8.6925 | 8.6925 | 0.0 | 85.91 Neigh | 0.59554 | 0.59554 | 0.59554 | 0.0 | 5.89 Comm | 0.31175 | 0.31175 | 0.31175 | 0.0 | 3.08 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.01 Other | | 0.5173 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424117 -312.74198 -312.74198 -103.47351 307.09859 -76.460154 -541.05896 -312.74198 0 424200 -312.74433 -312.74433 -8.4125354 -29.392321 5.7173324 -1.5626173 -312.74433 0 424300 -312.74435 -312.74435 0.07112482 -0.091115099 0.98455047 -0.68006091 -312.74435 0 424400 -312.74435 -312.74435 -0.03051811 -0.0060387296 -0.015191588 -0.070324013 -312.74435 0 424500 -312.74435 -312.74435 -0.0021916471 -0.03269393 0.0043824263 0.021736562 -312.74435 0 424600 -312.74435 -312.74435 -0.00023862603 -0.00029653575 -0.0001543858 -0.00026495654 -312.74435 0 424700 -312.74435 -312.74435 -1.3411865e-07 -8.3342836e-08 -1.8382866e-07 -1.3518445e-07 -312.74435 0 424781 -312.74435 -312.74435 2.5093583e-08 9.0657948e-08 -3.8678437e-09 -1.1509356e-08 -312.74435 0 Loop time of 11.2968 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.741980004 -312.744346293 -312.744346293 Force two-norm initial, final = 0.784664 1.12545e-10 Force max component initial, final = 0.657106 1.10053e-10 Final line search alpha, max atom move = 1 1.10053e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.311 | 10.311 | 10.311 | 0.0 | 91.27 Neigh | 0.36965 | 0.36965 | 0.36965 | 0.0 | 3.27 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 1.14 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.01 Other | | 0.4862 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 424781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424781 -312.82562 -312.82562 -100.38942 301.2716 -76.216239 -526.22363 -312.82562 0 424800 -312.82756 -312.82756 -98.097404 -165.9803 -123.12304 -5.1888729 -312.82756 0 424900 -312.82792 -312.82792 -8.5521097 -16.157708 -9.4705551 -0.028065936 -312.82792 0 425000 -312.82792 -312.82792 0.18122375 0.20163957 -0.41340384 0.75543552 -312.82792 0 425100 -312.82792 -312.82792 -0.068094151 -0.027215419 -0.057002873 -0.12006416 -312.82792 0 425200 -312.82792 -312.82792 0.012582138 0.13707963 0.034422292 -0.13375551 -312.82792 0 425300 -312.82792 -312.82792 0.0059912395 0.010476287 0.00045080483 0.0070466271 -312.82792 0 425400 -312.82792 -312.82792 4.0247762e-06 2.3935786e-05 2.1908682e-05 -3.3770139e-05 -312.82792 0 425426 -312.82792 -312.82792 4.0167616e-05 8.9595582e-05 7.0111439e-05 -3.9204174e-05 -312.82792 0 Loop time of 10.8927 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.825623442 -312.827922199 -312.827922199 Force two-norm initial, final = 0.765171 2.4097e-07 Force max component initial, final = 0.638981 1.08744e-07 Final line search alpha, max atom move = 1 1.08744e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6543 | 9.6543 | 9.6543 | 0.0 | 88.63 Neigh | 0.36159 | 0.36159 | 0.36159 | 0.0 | 3.32 Comm | 0.31923 | 0.31923 | 0.31923 | 0.0 | 2.93 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.01 Other | | 0.5559 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 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 : 425426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425426 -312.90193 -312.90193 -91.024463 272.23674 -71.684051 -473.62607 -312.90193 0 425500 -312.90389 -312.90389 -25.70678 -45.628602 26.693813 -58.185551 -312.90389 0 425600 -312.90391 -312.90391 0.38403617 -1.173961 2.6904108 -0.36434135 -312.90391 0 425700 -312.90391 -312.90391 -0.77320505 -2.1424052 0.9906733 -1.1678833 -312.90391 0 425800 -312.90391 -312.90391 1.0425255 1.5045513 1.7326669 -0.10964172 -312.90391 0 425900 -312.90391 -312.90391 -0.023329893 -0.072053503 -0.035775301 0.037839124 -312.90391 0 426000 -312.90391 -312.90391 -0.0031108106 -0.0094507206 -0.0039239766 0.0040422652 -312.90391 0 426100 -312.90391 -312.90391 -0.009103445 -0.0080531395 -0.012711741 -0.0065454547 -312.90391 0 426200 -312.90391 -312.90391 1.2623178e-05 1.3258625e-05 1.2639042e-05 1.1971867e-05 -312.90391 0 426300 -312.90391 -312.90391 -1.812856e-09 -3.4000886e-09 3.1022968e-09 -5.1407761e-09 -312.90391 0 426400 -312.90391 -312.90391 -7.9850683e-09 1.8656912e-10 -2.2435916e-08 -1.7058578e-09 -312.90391 0 426485 -312.90391 -312.90391 -5.3046008e-09 -6.5937977e-09 -7.6579568e-09 -1.6620481e-09 -312.90391 0 Loop time of 17.7522 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.901930666 -312.903911297 -312.903911297 Force two-norm initial, final = 0.689953 1.2493e-11 Force max component initial, final = 0.575021 9.2969e-12 Final line search alpha, max atom move = 1 9.2969e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.117 | 16.117 | 16.117 | 0.0 | 90.79 Neigh | 0.23986 | 0.23986 | 0.23986 | 0.0 | 1.35 Comm | 0.38325 | 0.38325 | 0.38325 | 0.0 | 2.16 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0021758 | 0.0021758 | 0.0021758 | 0.0 | 0.01 Other | | 1.01 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426485 -312.96467 -312.96467 -115.36422 177.6861 -62.63724 -461.14152 -312.96467 0 426500 -312.96579 -312.96579 -23.996131 -64.492876 40.175758 -47.671276 -312.96579 0 426600 -312.96613 -312.96613 1.9149129 1.2282073 7.7327902 -3.2162588 -312.96613 0 426700 -312.96615 -312.96615 1.2536788 2.0740052 1.2711645 0.41586658 -312.96615 0 426800 -312.96615 -312.96615 1.4647504 2.2072627 0.10240907 2.0845793 -312.96615 0 426900 -312.96615 -312.96615 -0.12324188 0.36481964 -0.20440451 -0.53014078 -312.96615 0 427000 -312.96615 -312.96615 0.37592697 0.19886441 0.49468816 0.43422835 -312.96615 0 427100 -312.96615 -312.96615 -0.036748485 -0.049562419 -0.06041007 -0.00027296733 -312.96615 0 427200 -312.96615 -312.96615 0.020137851 -0.02023164 0.05891435 0.021730842 -312.96615 0 427228 -312.96615 -312.96615 -0.00010445487 -0.0027322256 -0.0035857081 0.0060045691 -312.96615 0 Loop time of 12.7052 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.964673891 -312.966148388 -312.966148388 Force two-norm initial, final = 0.62096 1.98947e-05 Force max component initial, final = 0.559765 7.28968e-06 Final line search alpha, max atom move = 1 7.28968e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.616 | 11.616 | 11.616 | 0.0 | 91.43 Neigh | 0.18917 | 0.18917 | 0.18917 | 0.0 | 1.49 Comm | 0.27154 | 0.27154 | 0.27154 | 0.0 | 2.14 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.021878 | 0.021878 | 0.021878 | 0.0 | 0.17 Other | | 0.6062 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25274 ave 25274 max 25274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25274 Ave neighs/atom = 217.879 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 : 427228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427228 -313.00624 -313.00624 -76.003751 134.75877 -44.851136 -317.91889 -313.00624 0 427300 -313.00698 -313.00698 -4.0353478 -14.328526 11.600403 -9.3779199 -313.00698 0 427400 -313.00702 -313.00702 6.2105489 13.685066 -0.20987835 5.1564593 -313.00702 0 427500 -313.00703 -313.00703 0.75431398 -0.86542535 0.45084031 2.677527 -313.00703 0 427600 -313.00703 -313.00703 -0.011059683 -0.10319251 -0.062640974 0.13265443 -313.00703 0 427700 -313.00703 -313.00703 0.0027491134 0.0079510741 0.0047267496 -0.0044304835 -313.00703 0 427800 -313.00703 -313.00703 0.0046927645 0.0051777921 0.0014252728 0.0074752286 -313.00703 0 427900 -313.00703 -313.00703 0.00013645969 1.9919293e-05 0.0002504836 0.00013897617 -313.00703 0 427984 -313.00703 -313.00703 -1.4801645e-06 1.975119e-07 -3.110838e-06 -1.5271673e-06 -313.00703 0 Loop time of 13.1719 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.006242536 -313.007031765 -313.007031765 Force two-norm initial, final = 0.433453 5.12138e-09 Force max component initial, final = 0.385847 3.77527e-09 Final line search alpha, max atom move = 1 3.77527e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.558 | 11.558 | 11.558 | 0.0 | 87.75 Neigh | 0.59385 | 0.59385 | 0.59385 | 0.0 | 4.51 Comm | 0.25168 | 0.25168 | 0.25168 | 0.0 | 1.91 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.01 Other | | 0.7662 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 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 : 427984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427984 -313.02151 -313.02151 -3.9587413 70.976157 5.2760823 -88.128463 -313.02151 0 428000 -313.02157 -313.02157 -11.179836 6.7622967 -26.002124 -14.299679 -313.02157 0 428100 -313.02159 -313.02159 2.0402458 5.2423838 -1.1911366 2.0694903 -313.02159 0 428200 -313.0216 -313.0216 0.88860545 -0.55943018 0.8971201 2.3281264 -313.0216 0 428300 -313.0216 -313.0216 0.90789795 0.9773863 0.43483871 1.3114688 -313.0216 0 428400 -313.0216 -313.0216 -0.20084873 0.074708297 0.497736 -1.1749905 -313.0216 0 428500 -313.0216 -313.0216 -0.16208447 0.044043462 0.079133632 -0.6094305 -313.0216 0 428600 -313.0216 -313.0216 0.022674364 0.097606633 0.070508591 -0.10009213 -313.0216 0 428700 -313.0216 -313.0216 0.00061593057 0.022036663 -0.00014187036 -0.020047001 -313.0216 0 428800 -313.0216 -313.0216 -1.6424312e-05 -0.00012913786 -6.8874556e-05 0.00014873948 -313.0216 0 428816 -313.0216 -313.0216 -7.7745554e-05 5.3958762e-05 -0.00016525969 -0.00012193573 -313.0216 0 Loop time of 13.9978 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.021507014 -313.021598199 -313.021598199 Force two-norm initial, final = 0.142306 2.58817e-07 Force max component initial, final = 0.106945 2.00546e-07 Final line search alpha, max atom move = 1 2.00546e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.607 | 12.607 | 12.607 | 0.0 | 90.06 Neigh | 0.23835 | 0.23835 | 0.23835 | 0.0 | 1.70 Comm | 0.29515 | 0.29515 | 0.29515 | 0.0 | 2.11 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.01 Other | | 0.8558 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 428816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428816 -313.00759 -313.00759 17.877706 -32.167206 0.12364988 85.676675 -313.00759 0 428900 -313.00766 -313.00766 -2.9818726 -2.9838498 -2.113986 -3.8477821 -313.00766 0 429000 -313.00766 -313.00766 -1.3980875 -1.3184231 -2.3736994 -0.50214 -313.00766 0 429100 -313.00766 -313.00766 -0.72422112 0.16849048 -0.056718517 -2.2844353 -313.00766 0 429200 -313.00767 -313.00767 -0.036090559 -0.0015878886 -0.23603832 0.12935453 -313.00767 0 429300 -313.00767 -313.00767 0.0017137044 -0.0033190515 0.0061389693 0.0023211952 -313.00767 0 429400 -313.00767 -313.00767 1.1121222e-05 1.4719361e-05 -4.4117742e-05 6.2762047e-05 -313.00767 0 429500 -313.00767 -313.00767 2.2956926e-07 5.0081152e-07 3.5320663e-07 -1.6531036e-07 -313.00767 0 429600 -313.00767 -313.00767 -2.7765979e-07 -2.6601109e-07 -3.2649451e-08 -5.3431884e-07 -313.00767 0 429653 -313.00767 -313.00767 6.4278573e-09 -9.4100269e-11 -1.4897864e-08 3.4275536e-08 -313.00767 0 Loop time of 13.9134 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.007592688 -313.007665264 -313.007665264 Force two-norm initial, final = 0.115901 4.58247e-11 Force max component initial, final = 0.103969 4.15922e-11 Final line search alpha, max atom move = 1 4.15922e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.776 | 12.776 | 12.776 | 0.0 | 91.82 Neigh | 0.029247 | 0.029247 | 0.029247 | 0.0 | 0.21 Comm | 0.2772 | 0.2772 | 0.2772 | 0.0 | 1.99 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0016899 | 0.0016899 | 0.0016899 | 0.0 | 0.01 Other | | 0.8292 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429653 -312.96598 -312.96598 38.826983 -133.14325 -4.8820804 254.50628 -312.96598 0 429700 -312.96649 -312.96649 1.9119853 -12.057924 23.751581 -5.9577014 -312.96649 0 429800 -312.96652 -312.96652 -0.84468752 2.4298027 -2.2292919 -2.7345734 -312.96652 0 429900 -312.96652 -312.96652 0.078693696 -1.3634698 1.5433248 0.056226036 -312.96652 0 430000 -312.96652 -312.96652 -0.24401678 -0.45050763 -0.31429626 0.032753565 -312.96652 0 430100 -312.96652 -312.96652 0.014260055 0.016572499 0.01349854 0.012709127 -312.96652 0 430200 -312.96652 -312.96652 -0.0040230093 -0.018136654 0.00040911401 0.0056585122 -312.96652 0 430300 -312.96652 -312.96652 -0.0003068765 -0.0030091074 -0.0027226349 0.0048111128 -312.96652 0 430400 -312.96652 -312.96652 -3.9000808e-06 2.6242493e-05 -1.8397658e-05 -1.9545077e-05 -312.96652 0 430493 -312.96652 -312.96652 -6.1861512e-08 -2.5710132e-07 3.0193652e-08 4.1323135e-08 -312.96652 0 Loop time of 14.1822 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.965978553 -312.966519386 -312.966519386 Force two-norm initial, final = 0.360284 3.22101e-10 Force max component initial, final = 0.308852 3.12062e-10 Final line search alpha, max atom move = 1 3.12062e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.73 | 12.73 | 12.73 | 0.0 | 89.76 Neigh | 0.36538 | 0.36538 | 0.36538 | 0.0 | 2.58 Comm | 0.24324 | 0.24324 | 0.24324 | 0.0 | 1.72 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0016923 | 0.0016923 | 0.0016923 | 0.0 | 0.01 Other | | 0.8414 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 54 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 : 430493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430493 -312.90152 -312.90152 135.00255 -165.57545 61.357786 509.22532 -312.90152 0 430500 -312.90249 -312.90249 -13.367717 -72.338974 56.766528 -24.530706 -312.90249 0 430600 -312.90316 -312.90316 -2.1017525 3.5798342 -5.3814235 -4.5036682 -312.90316 0 430700 -312.90317 -312.90317 2.1219487 2.0997817 3.6478961 0.61816836 -312.90317 0 430800 -312.90317 -312.90317 -0.039609305 -0.13900769 -0.074637501 0.094817279 -312.90317 0 430900 -312.90317 -312.90317 5.1017552e-05 -0.0054822505 0.035474326 -0.029839023 -312.90317 0 431000 -312.90317 -312.90317 2.0518146e-06 7.979054e-05 -0.00021335084 0.00013971574 -312.90317 0 431077 -312.90317 -312.90317 5.6904533e-05 1.8876626e-05 7.9798131e-05 7.2038841e-05 -312.90317 0 Loop time of 9.97386 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.901515463 -312.903168614 -312.903168614 Force two-norm initial, final = 0.670994 2.02825e-07 Force max component initial, final = 0.617997 9.68538e-08 Final line search alpha, max atom move = 1 9.68538e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9691 | 8.9691 | 8.9691 | 0.0 | 89.93 Neigh | 0.24627 | 0.24627 | 0.24627 | 0.0 | 2.47 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 1.57 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.01 Other | | 0.6001 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 431077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431077 -312.82219 -312.82219 181.42688 -184.87922 82.19997 646.95988 -312.82219 0 431100 -312.82445 -312.82445 -9.8828628 -12.295768 7.2649336 -24.617755 -312.82445 0 431200 -312.82473 -312.82473 -2.3838614 -2.9131539 -6.0557318 1.8173015 -312.82473 0 431300 -312.82474 -312.82474 0.11996257 -0.91058173 -0.03116635 1.3016358 -312.82474 0 431400 -312.82474 -312.82474 -0.26491194 -0.38014429 -0.013655553 -0.40093597 -312.82474 0 431500 -312.82474 -312.82474 -0.02410806 -0.0063726878 0.081618149 -0.14756964 -312.82474 0 431554 -312.82474 -312.82474 -0.0013835299 -0.0055445366 -0.0035721304 0.0049660773 -312.82474 0 Loop time of 8.17102 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.822185572 -312.824741082 -312.824741082 Force two-norm initial, final = 0.84422 1.53697e-05 Force max component initial, final = 0.7853 6.73337e-06 Final line search alpha, max atom move = 1 6.73337e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2102 | 7.2102 | 7.2102 | 0.0 | 88.24 Neigh | 0.27065 | 0.27065 | 0.27065 | 0.0 | 3.31 Comm | 0.15146 | 0.15146 | 0.15146 | 0.0 | 1.85 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.021341 | 0.021341 | 0.021341 | 0.0 | 0.26 Other | | 0.5172 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 63 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 : 431554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431554 -312.73465 -312.73465 139.51397 -260.15223 73.878536 604.81559 -312.73465 0 431600 -312.7372 -312.7372 -12.669463 -48.500471 -28.867059 39.359141 -312.7372 0 431700 -312.73732 -312.73732 0.2406023 0.86243576 -0.58346894 0.44284007 -312.73732 0 431800 -312.73732 -312.73732 0.011442904 0.096092909 -0.092202029 0.030437832 -312.73732 0 431900 -312.73732 -312.73732 -0.039941343 -0.0813363 -0.0072943416 -0.031193386 -312.73732 0 432000 -312.73732 -312.73732 2.4414398e-07 -7.2644446e-06 6.6932177e-06 1.3036589e-06 -312.73732 0 432099 -312.73732 -312.73732 1.8314763e-08 2.6410994e-07 4.1030316e-07 -6.1946881e-07 -312.73732 0 Loop time of 9.34598 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 = -312.73464971 -312.737322039 -312.737322039 Force two-norm initial, final = 0.830014 9.60392e-10 Force max component initial, final = 0.734332 7.52011e-10 Final line search alpha, max atom move = 1 7.52011e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3228 | 8.3228 | 8.3228 | 0.0 | 89.05 Neigh | 0.39496 | 0.39496 | 0.39496 | 0.0 | 4.23 Comm | 0.19213 | 0.19213 | 0.19213 | 0.0 | 2.06 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.01 Other | | 0.4348 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432099 -312.64398 -312.64398 145.12491 -299.29377 105.20282 629.46567 -312.64398 0 432100 -312.64422 -312.64422 -111.33652 -149.75952 -52.866559 -131.38348 -312.64422 0 432200 -312.6468 -312.6468 -1.0914046 -2.2410291 -1.6685836 0.63539887 -312.6468 0 432300 -312.64681 -312.64681 0.85480391 1.3988874 1.3351828 -0.16965855 -312.64681 0 432400 -312.64681 -312.64681 -0.37832864 -0.7331074 -0.64460296 0.24272445 -312.64681 0 432500 -312.64681 -312.64681 0.00047990858 0.012502557 -0.0089306271 -0.0021322042 -312.64681 0 432519 -312.64681 -312.64681 -3.1209612e-05 0.00034199149 -0.00059059465 0.00015497432 -312.64681 0 Loop time of 7.25227 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.643979588 -312.646812356 -312.646812356 Force two-norm initial, final = 0.881666 1.47796e-06 Force max component initial, final = 0.764418 7.17271e-07 Final line search alpha, max atom move = 1 7.17271e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3635 | 6.3635 | 6.3635 | 0.0 | 87.75 Neigh | 0.25881 | 0.25881 | 0.25881 | 0.0 | 3.57 Comm | 0.24198 | 0.24198 | 0.24198 | 0.0 | 3.34 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.01 Other | | 0.3869 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 432519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432519 -312.55723 -312.55723 168.14325 -240.89275 103.26709 642.05541 -312.55723 0 432600 -312.55995 -312.55995 -1.1179707 -10.226509 -3.1851271 10.057724 -312.55995 0 432700 -312.55999 -312.55999 -1.2854658 0.3154025 -0.15317594 -4.0186239 -312.55999 0 432800 -312.55999 -312.55999 -1.0076271 -0.70788747 -1.2380637 -1.0769301 -312.55999 0 432900 -312.55999 -312.55999 -0.10651716 0.097200349 -0.080186713 -0.33656512 -312.55999 0 433000 -312.55999 -312.55999 -0.084423058 -0.066520052 -0.10216772 -0.084581403 -312.55999 0 433090 -312.55999 -312.55999 -0.048680431 -0.06915129 -0.018014145 -0.058875859 -312.55999 0 Loop time of 9.74258 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.557232095 -312.559987802 -312.559987802 Force two-norm initial, final = 0.867188 0.000123085 Force max component initial, final = 0.779877 8.40362e-05 Final line search alpha, max atom move = 1 8.40362e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7726 | 8.7726 | 8.7726 | 0.0 | 90.04 Neigh | 0.30815 | 0.30815 | 0.30815 | 0.0 | 3.16 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 1.31 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.5331 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 433090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433090 -312.48028 -312.48028 115.27416 -243.03923 40.486515 548.37521 -312.48028 0 433100 -312.48197 -312.48197 -1.1719169 26.074751 -17.437546 -12.152957 -312.48197 0 433200 -312.48253 -312.48253 4.941628 -5.1997696 18.701644 1.3230093 -312.48253 0 433300 -312.48253 -312.48253 -0.37432132 -0.33218206 0.33694063 -1.1277225 -312.48253 0 433400 -312.48253 -312.48253 -0.0069105446 -0.2747282 -0.013730402 0.26772697 -312.48253 0 433500 -312.48253 -312.48253 -0.057869489 -0.074054434 -0.061535376 -0.038018658 -312.48253 0 433591 -312.48253 -312.48253 -0.00031660964 -0.00047473008 -0.00056463641 8.9537578e-05 -312.48253 0 Loop time of 8.63706 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.480283736 -312.48253033 -312.48253033 Force two-norm initial, final = 0.752756 1.11577e-06 Force max component initial, final = 0.666269 6.86131e-07 Final line search alpha, max atom move = 1 6.86131e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7414 | 7.7414 | 7.7414 | 0.0 | 89.63 Neigh | 0.35427 | 0.35427 | 0.35427 | 0.0 | 4.10 Comm | 0.17306 | 0.17306 | 0.17306 | 0.0 | 2.00 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.01 Other | | 0.3672 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 59 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 : 433591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433591 -312.41614 -312.41614 111.81404 -178.90312 35.462701 478.88256 -312.41614 0 433600 -312.4173 -312.4173 54.109647 24.323552 63.542836 74.462552 -312.4173 0 433700 -312.41771 -312.41771 2.1371829 6.292991 4.7943679 -4.6758102 -312.41771 0 433800 -312.41773 -312.41773 -0.83925116 3.5830462 -5.7836414 -0.31715827 -312.41773 0 433900 -312.41773 -312.41773 0.40496681 0.44523526 0.33829104 0.43137415 -312.41773 0 434000 -312.41773 -312.41773 0.00044142639 -0.0042669566 0.0022749511 0.0033162846 -312.41773 0 434100 -312.41773 -312.41773 -2.9946322e-06 -0.00014387983 0.00012486316 1.0032774e-05 -312.41773 0 434200 -312.41773 -312.41773 4.9464635e-08 -1.7600424e-07 2.5929051e-07 6.5107638e-08 -312.41773 0 434274 -312.41773 -312.41773 3.2712329e-09 2.3751206e-09 2.3403532e-09 5.098225e-09 -312.41773 0 Loop time of 11.7159 on 1 procs for 683 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 = -312.416141569 -312.417728588 -312.417728588 Force two-norm initial, final = 0.641529 8.60664e-12 Force max component initial, final = 0.581964 6.19512e-12 Final line search alpha, max atom move = 1 6.19512e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.3 | 10.3 | 10.3 | 0.0 | 87.92 Neigh | 0.45072 | 0.45072 | 0.45072 | 0.0 | 3.85 Comm | 0.19978 | 0.19978 | 0.19978 | 0.0 | 1.71 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.01 Other | | 0.7636 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 71 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 : 434274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434274 -312.36725 -312.36725 23.994264 -235.53529 35.899211 271.61887 -312.36725 0 434300 -312.36793 -312.36793 -0.55178474 4.4862444 -19.964802 13.823203 -312.36793 0 434400 -312.36798 -312.36798 5.8766434 6.9108274 6.3351999 4.3839029 -312.36798 0 434500 -312.36798 -312.36798 -0.082491507 0.20059909 -0.13816816 -0.30990545 -312.36798 0 434600 -312.36798 -312.36798 0.011863896 -0.024404907 -0.15325829 0.21325488 -312.36798 0 434700 -312.36798 -312.36798 -0.08366077 -0.046901547 -0.069915954 -0.13416481 -312.36798 0 434793 -312.36798 -312.36798 0.00045405945 0.0006627118 -0.00018646292 0.00088592948 -312.36798 0 Loop time of 8.72663 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.367251853 -312.367983245 -312.367983245 Force two-norm initial, final = 0.453985 1.41329e-06 Force max component initial, final = 0.330145 1.07671e-06 Final line search alpha, max atom move = 1 1.07671e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.808 | 7.808 | 7.808 | 0.0 | 89.47 Neigh | 0.13884 | 0.13884 | 0.13884 | 0.0 | 1.59 Comm | 0.17235 | 0.17235 | 0.17235 | 0.0 | 1.97 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.01 Other | | 0.6061 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 32 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 : 434793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434793 -312.3339 -312.3339 -10.013343 -176.78635 20.798823 125.9475 -312.3339 0 434800 -312.33412 -312.33412 8.0540398 20.796041 -13.559187 16.925265 -312.33412 0 434900 -312.33421 -312.33421 0.12060659 1.0068332 -0.2181528 -0.4268606 -312.33421 0 435000 -312.33421 -312.33421 -0.70521835 -1.9824317 -0.74543016 0.61220683 -312.33421 0 435100 -312.33421 -312.33421 0.019546544 0.012352651 0.0018135259 0.044473456 -312.33421 0 435124 -312.33421 -312.33421 -0.010116889 -0.021577015 0.017255477 -0.02602913 -312.33421 0 Loop time of 5.62242 on 1 procs for 331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.333903002 -312.334210075 -312.334210075 Force two-norm initial, final = 0.274691 4.62836e-05 Force max component initial, final = 0.21489 3.1637e-05 Final line search alpha, max atom move = 1 3.1637e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1326 | 5.1326 | 5.1326 | 0.0 | 91.29 Neigh | 0.12608 | 0.12608 | 0.12608 | 0.0 | 2.24 Comm | 0.052289 | 0.052289 | 0.052289 | 0.0 | 0.93 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.01 Other | | 0.3106 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 435124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435124 -312.31893 -312.31893 -21.632188 -12.461232 -29.148198 -23.287135 -312.31893 0 435200 -312.31898 -312.31898 -0.14448099 -0.92817359 -0.67894965 1.1736803 -312.31898 0 435300 -312.31898 -312.31898 1.1725722 1.4549266 0.96801056 1.0947794 -312.31898 0 435400 -312.31898 -312.31898 0.49358837 -0.011184661 0.20501603 1.2869337 -312.31898 0 435500 -312.31898 -312.31898 -0.017457944 0.062767888 -0.050004557 -0.065137164 -312.31898 0 435600 -312.31898 -312.31898 0.048776708 0.034459769 0.073083062 0.038787295 -312.31898 0 435700 -312.31898 -312.31898 -0.027984159 -0.037912688 -0.011700204 -0.034339585 -312.31898 0 435800 -312.31898 -312.31898 0.00061576746 0.00075637564 0.00041200788 0.00067891885 -312.31898 0 435900 -312.31898 -312.31898 1.8878887e-08 -3.8082421e-07 4.4178025e-07 -4.3193839e-09 -312.31898 0 436000 -312.31898 -312.31898 -5.4062306e-09 -3.7054705e-09 -7.0222765e-09 -5.4909447e-09 -312.31898 0 436005 -312.31898 -312.31898 -9.3667475e-10 3.5589814e-09 3.4084585e-09 -9.7774641e-09 -312.31898 0 Loop time of 14.5175 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.318927074 -312.318980054 -312.318980054 Force two-norm initial, final = 0.0598801 1.68658e-11 Force max component initial, final = 0.035432 1.18852e-11 Final line search alpha, max atom move = 1 1.18852e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.421 | 13.421 | 13.421 | 0.0 | 92.45 Neigh | 0.021536 | 0.021536 | 0.021536 | 0.0 | 0.15 Comm | 0.36426 | 0.36426 | 0.36426 | 0.0 | 2.51 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.022222 | 0.022222 | 0.022222 | 0.0 | 0.15 Other | | 0.6881 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436005 -312.32165 -312.32165 -31.150118 -7.9740075 -35.550588 -49.925759 -312.32165 0 436100 -312.32166 -312.32166 0.24741367 0.244753 0.13122197 0.36626603 -312.32166 0 436200 -312.32166 -312.32166 0.041272992 0.031153332 0.035024405 0.057641239 -312.32166 0 436300 -312.32166 -312.32166 -0.0010643952 -0.013027472 -0.025826955 0.035661242 -312.32166 0 436400 -312.32166 -312.32166 4.1395954e-06 0.0011052714 4.9901154e-05 -0.0011427537 -312.32166 0 436430 -312.32166 -312.32166 2.4129506e-05 7.9173035e-05 6.9132546e-05 -7.5917062e-05 -312.32166 0 Loop time of 6.97217 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.321651199 -312.321663249 -312.321663249 Force two-norm initial, final = 0.0760939 1.61592e-07 Force max component initial, final = 0.0606873 9.62344e-08 Final line search alpha, max atom move = 1 9.62344e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3398 | 6.3398 | 6.3398 | 0.0 | 90.93 Neigh | 0.06824 | 0.06824 | 0.06824 | 0.0 | 0.98 Comm | 0.14084 | 0.14084 | 0.14084 | 0.0 | 2.02 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.01 Other | | 0.4224 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436430 -312.34286 -312.34286 -82.379139 -42.60504 -23.074067 -181.45831 -312.34286 0 436500 -312.34307 -312.34307 0.34904852 -5.1306301 -10.791644 16.96942 -312.34307 0 436600 -312.34307 -312.34307 0.0047345345 -0.75659511 0.048442596 0.72235611 -312.34307 0 436700 -312.34307 -312.34307 0.43750046 0.22777488 0.091546039 0.99318048 -312.34307 0 436800 -312.34308 -312.34308 -0.060427377 0.010995958 -0.011518568 -0.18075952 -312.34308 0 436900 -312.34308 -312.34308 0.23697797 0.060586496 0.13478477 0.51556265 -312.34308 0 437000 -312.34308 -312.34308 -0.22966999 -0.054941734 -0.26054589 -0.37352235 -312.34308 0 437096 -312.34308 -312.34308 -0.007884656 -0.0022402098 -0.004973743 -0.016440015 -312.34308 0 Loop time of 11.1015 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.34286357 -312.343075215 -312.343075215 Force two-norm initial, final = 0.234576 2.95767e-05 Force max component initial, final = 0.220562 1.99821e-05 Final line search alpha, max atom move = 1 1.99821e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.141 | 10.141 | 10.141 | 0.0 | 91.35 Neigh | 0.12277 | 0.12277 | 0.12277 | 0.0 | 1.11 Comm | 0.2365 | 0.2365 | 0.2365 | 0.0 | 2.13 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.01 Other | | 0.6 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437096 -312.38197 -312.38197 -78.577889 89.597457 -35.509365 -289.82176 -312.38197 0 437100 -312.38229 -312.38229 74.330496 165.1436 80.289263 -22.441374 -312.38229 0 437200 -312.3825 -312.3825 -0.80921963 -0.26697903 -2.3907047 0.23002487 -312.3825 0 437300 -312.3825 -312.3825 0.001936598 0.65702179 0.054316255 -0.70552826 -312.3825 0 437400 -312.3825 -312.3825 0.024800272 0.0098786719 0.14152398 -0.077001836 -312.3825 0 437500 -312.3825 -312.3825 -0.00050559326 0.016653182 0.0067303357 -0.024900298 -312.3825 0 437600 -312.3825 -312.3825 -6.7644087e-07 -2.403422e-06 -4.853871e-06 5.2279705e-06 -312.3825 0 437632 -312.3825 -312.3825 -1.3760505e-05 -3.0845461e-05 5.2028263e-06 -1.5638879e-05 -312.3825 0 Loop time of 9.03858 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.381966663 -312.382501259 -312.382501259 Force two-norm initial, final = 0.381789 4.2752e-08 Force max component initial, final = 0.352234 3.74807e-08 Final line search alpha, max atom move = 1 3.74807e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0895 | 8.0895 | 8.0895 | 0.0 | 89.50 Neigh | 0.22252 | 0.22252 | 0.22252 | 0.0 | 2.46 Comm | 0.20656 | 0.20656 | 0.20656 | 0.0 | 2.29 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.01 Other | | 0.5187 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 50 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 : 437632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437632 -312.43641 -312.43641 -83.424346 159.14346 -43.925969 -365.49053 -312.43641 0 437700 -312.43737 -312.43737 4.6780779 1.291145 -8.6879805 21.431069 -312.43737 0 437800 -312.43738 -312.43738 0.077415493 0.56402113 0.76601705 -1.0977917 -312.43738 0 437900 -312.43738 -312.43738 -0.29233033 -0.034767674 -0.71171957 -0.13050376 -312.43738 0 438000 -312.43738 -312.43738 -0.0019390613 -0.033614953 0.014115001 0.013682769 -312.43738 0 438100 -312.43738 -312.43738 5.3064375e-05 8.9128321e-05 0.00013522503 -6.5160228e-05 -312.43738 0 438200 -312.43738 -312.43738 0.00013588451 0.00013787389 0.00013714965 0.00013263 -312.43738 0 438295 -312.43738 -312.43738 5.9452751e-08 3.1610993e-07 -2.2911982e-07 9.1368145e-08 -312.43738 0 Loop time of 11.141 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.43641275 -312.437383226 -312.437383226 Force two-norm initial, final = 0.502907 7.16923e-10 Force max component initial, final = 0.444142 3.84035e-10 Final line search alpha, max atom move = 1 3.84035e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.068 | 10.068 | 10.068 | 0.0 | 90.37 Neigh | 0.23827 | 0.23827 | 0.23827 | 0.0 | 2.14 Comm | 0.29433 | 0.29433 | 0.29433 | 0.0 | 2.64 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.01 Other | | 0.5384 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 438295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438295 -312.50519 -312.50519 -74.131175 243.89834 -21.387927 -444.90393 -312.50519 0 438300 -312.50615 -312.50615 -61.304496 13.523665 -160.48948 -36.947675 -312.50615 0 438400 -312.50666 -312.50666 4.123132 2.3088958 8.5276624 1.5328379 -312.50666 0 438500 -312.50667 -312.50667 -0.38485278 -0.10054539 -0.4101787 -0.64383425 -312.50667 0 438600 -312.50667 -312.50667 -0.17019182 -0.46885794 0.11416761 -0.15588513 -312.50667 0 438700 -312.50667 -312.50667 0.10470835 0.033901068 0.12567163 0.15455237 -312.50667 0 438800 -312.50667 -312.50667 -0.07318443 -0.15769731 -0.068367054 0.0065110757 -312.50667 0 438900 -312.50667 -312.50667 0.003888435 -0.02524814 0.078636079 -0.041722634 -312.50667 0 439000 -312.50667 -312.50667 2.5235202e-05 -0.00019807633 0.00014581617 0.00012796576 -312.50667 0 439100 -312.50667 -312.50667 -6.9723649e-08 6.7792954e-07 5.2695647e-07 -1.414057e-06 -312.50667 0 439195 -312.50667 -312.50667 3.9873838e-09 6.6534559e-09 -1.0932629e-09 6.4019584e-09 -312.50667 0 Loop time of 15.164 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.505189572 -312.506666531 -312.506666531 Force two-norm initial, final = 0.635522 1.58324e-11 Force max component initial, final = 0.54057 8.08154e-12 Final line search alpha, max atom move = 1 8.08154e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.765 | 13.765 | 13.765 | 0.0 | 90.77 Neigh | 0.30339 | 0.30339 | 0.30339 | 0.0 | 2.00 Comm | 0.36137 | 0.36137 | 0.36137 | 0.0 | 2.38 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0018086 | 0.0018086 | 0.0018086 | 0.0 | 0.01 Other | | 0.7326 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 439195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439195 -312.58509 -312.58509 -100.46045 274.45183 -60.934706 -514.89847 -312.58509 0 439200 -312.58641 -312.58641 -76.215146 13.019099 -189.27019 -52.394346 -312.58641 0 439300 -312.58712 -312.58712 -3.2184717 -3.2591916 -1.9191111 -4.4771125 -312.58712 0 439400 -312.58713 -312.58713 1.3283604 2.8165574 0.6266007 0.54192316 -312.58713 0 439500 -312.58713 -312.58713 0.79210959 0.7576775 1.2148167 0.4038346 -312.58713 0 439600 -312.58713 -312.58713 0.15851736 0.27911957 0.14814119 0.048291334 -312.58713 0 439700 -312.58713 -312.58713 0.0021926315 0.0071690396 -0.0036553456 0.0030642004 -312.58713 0 439800 -312.58713 -312.58713 0.0006644429 8.1232011e-05 0.0003652394 0.0015468573 -312.58713 0 439900 -312.58713 -312.58713 5.5375869e-08 -5.2943718e-07 1.0716074e-06 -3.7604263e-07 -312.58713 0 439984 -312.58713 -312.58713 2.9377569e-08 6.3722919e-09 4.8017733e-08 3.3742681e-08 -312.58713 0 Loop time of 13.3795 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.585093854 -312.587127998 -312.587127998 Force two-norm initial, final = 0.734555 8.82643e-11 Force max component initial, final = 0.625533 5.83311e-11 Final line search alpha, max atom move = 1 5.83311e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.136 | 12.136 | 12.136 | 0.0 | 90.71 Neigh | 0.33332 | 0.33332 | 0.33332 | 0.0 | 2.49 Comm | 0.22543 | 0.22543 | 0.22543 | 0.0 | 1.68 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.01 Other | | 0.6824 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439984 -312.67149 -312.67149 -106.35187 298.36986 -64.400605 -553.02487 -312.67149 0 440000 -312.67345 -312.67345 -25.257322 15.509689 -60.481315 -30.80034 -312.67345 0 440100 -312.6739 -312.6739 -1.0620285 -1.0512596 -1.4605123 -0.67431359 -312.6739 0 440200 -312.6739 -312.6739 -1.1995226 -1.6315971 -1.1195304 -0.84744022 -312.6739 0 440300 -312.6739 -312.6739 0.62353397 1.4624401 1.152448 -0.74428617 -312.6739 0 440400 -312.6739 -312.6739 0.031467049 0.013605261 -0.042828882 0.12362477 -312.6739 0 440500 -312.6739 -312.6739 1.4324229e-05 0.00021553518 0.00012908923 -0.00030165173 -312.6739 0 440600 -312.6739 -312.6739 -2.9903162e-06 -1.100902e-05 -2.205517e-06 4.2435881e-06 -312.6739 0 440644 -312.6739 -312.6739 -5.1355559e-06 -8.9471356e-06 -2.0971065e-06 -4.3624258e-06 -312.6739 0 Loop time of 11.2594 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.671485417 -312.673899806 -312.673899806 Force two-norm initial, final = 0.79114 1.23859e-08 Force max component initial, final = 0.671738 1.08629e-08 Final line search alpha, max atom move = 1 1.08629e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.158 | 10.158 | 10.158 | 0.0 | 90.22 Neigh | 0.28904 | 0.28904 | 0.28904 | 0.0 | 2.57 Comm | 0.2385 | 0.2385 | 0.2385 | 0.0 | 2.12 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.5724 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 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 : 440644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440644 -312.7594 -312.7594 -79.215811 336.68002 -46.64244 -527.68501 -312.7594 0 440700 -312.76182 -312.76182 5.039566 12.814042 -14.595356 16.900013 -312.76182 0 440800 -312.76192 -312.76192 -0.50082194 -1.4677886 0.69257797 -0.72725521 -312.76192 0 440900 -312.76192 -312.76192 -0.30429953 -0.51946566 -0.21698368 -0.17644926 -312.76192 0 441000 -312.76192 -312.76192 0.19461987 -0.41402026 1.5388514 -0.54097154 -312.76192 0 441100 -312.76192 -312.76192 0.0022306054 -0.0025118266 0.0065488318 0.0026548111 -312.76192 0 441162 -312.76192 -312.76192 0.00079904056 0.0027474036 0.0011369943 -0.0014872762 -312.76192 0 Loop time of 8.89648 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 = -312.759397399 -312.761919507 -312.761919507 Force two-norm initial, final = 0.786633 9.8159e-06 Force max component initial, final = 0.640845 3.33498e-06 Final line search alpha, max atom move = 1 3.33498e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8998 | 7.8998 | 7.8998 | 0.0 | 88.80 Neigh | 0.34545 | 0.34545 | 0.34545 | 0.0 | 3.88 Comm | 0.24787 | 0.24787 | 0.24787 | 0.0 | 2.79 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.021425 | 0.021425 | 0.021425 | 0.0 | 0.24 Other | | 0.3818 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4999 ave 4999 max 4999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 441162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441162 -312.84426 -312.84426 -74.843972 319.85385 -43.671031 -500.71474 -312.84426 0 441200 -312.84637 -312.84637 2.9491802 -6.2881477 -8.3902683 23.525957 -312.84637 0 441300 -312.84651 -312.84651 -0.19378919 0.23976098 -1.5407741 0.71964549 -312.84651 0 441400 -312.84652 -312.84652 -0.41892104 -0.64514039 -0.07407341 -0.53754931 -312.84652 0 441500 -312.84652 -312.84652 -0.083170627 -0.43943385 -0.043987154 0.23390912 -312.84652 0 441600 -312.84652 -312.84652 -0.0056250351 -0.0073184412 -0.009170644 -0.00038602023 -312.84652 0 441665 -312.84652 -312.84652 0.0036709419 0.0084849625 -0.00045802927 0.0029858924 -312.84652 0 Loop time of 8.75794 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.844260799 -312.846518913 -312.846518913 Force two-norm initial, final = 0.746856 1.09568e-05 Force max component initial, final = 0.607964 1.02978e-05 Final line search alpha, max atom move = 1 1.02978e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6547 | 7.6547 | 7.6547 | 0.0 | 87.40 Neigh | 0.41326 | 0.41326 | 0.41326 | 0.0 | 4.72 Comm | 0.13 | 0.13 | 0.13 | 0.0 | 1.48 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.01 Other | | 0.5587 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441665 -312.91921 -312.91921 -76.118478 251.72951 -43.927285 -436.15766 -312.91921 0 441700 -312.92086 -312.92086 -17.965754 48.257349 -99.166838 -2.9877716 -312.92086 0 441800 -312.92106 -312.92106 -1.1302377 3.8533684 -7.5196013 0.27551967 -312.92106 0 441900 -312.92108 -312.92108 0.18499732 0.60223443 0.062874895 -0.11011737 -312.92108 0 442000 -312.92108 -312.92108 0.83755922 0.36506936 1.193338 0.95427032 -312.92108 0 442100 -312.92108 -312.92108 0.19647098 -1.3827898 0.92517597 1.0470267 -312.92108 0 442200 -312.92108 -312.92108 -0.00054634738 0.0013155642 -0.0018804449 -0.0010741615 -312.92108 0 442294 -312.92108 -312.92108 -0.0001824331 -5.8647839e-05 -0.00029450974 -0.00019414171 -312.92108 0 Loop time of 10.8109 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.91921086 -312.921080432 -312.921080432 Force two-norm initial, final = 0.635189 5.29246e-07 Force max component initial, final = 0.529494 3.57503e-07 Final line search alpha, max atom move = 1 3.57503e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6094 | 9.6094 | 9.6094 | 0.0 | 88.89 Neigh | 0.39088 | 0.39088 | 0.39088 | 0.0 | 3.62 Comm | 0.19023 | 0.19023 | 0.19023 | 0.0 | 1.76 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.01 Other | | 0.6189 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442294 -312.97779 -312.97779 -83.45116 156.25031 -46.31977 -360.28402 -312.97779 0 442300 -312.97851 -312.97851 -53.673508 -79.571082 -30.30692 -51.142521 -312.97851 0 442400 -312.9789 -312.9789 -0.15644312 -1.6355237 -3.1371727 4.303367 -312.9789 0 442500 -312.9789 -312.9789 0.10381214 -0.16302302 -0.64896725 1.1234267 -312.9789 0 442600 -312.9789 -312.9789 0.0394464 0.31479908 0.80188867 -0.99834855 -312.9789 0 442700 -312.9789 -312.9789 -0.016162173 -0.021063388 -0.045794893 0.018371761 -312.9789 0 442800 -312.9789 -312.9789 -0.0022926611 -0.0024716863 -0.0020498812 -0.0023564158 -312.9789 0 442900 -312.9789 -312.9789 -0.00029298632 -0.00062383171 -0.00037337644 0.00011824919 -312.9789 0 442952 -312.9789 -312.9789 -1.8230596e-05 -4.2933342e-05 -5.7654951e-06 -5.9929507e-06 -312.9789 0 Loop time of 11.1816 on 1 procs for 658 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 = -312.977791039 -312.978904781 -312.978904781 Force two-norm initial, final = 0.497129 1.96777e-07 Force max component initial, final = 0.437308 5.20959e-08 Final line search alpha, max atom move = 1 5.20959e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.107 | 10.107 | 10.107 | 0.0 | 90.39 Neigh | 0.27606 | 0.27606 | 0.27606 | 0.0 | 2.47 Comm | 0.25051 | 0.25051 | 0.25051 | 0.0 | 2.24 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.01 Other | | 0.5466 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25267 ave 25267 max 25267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25267 Ave neighs/atom = 217.819 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 : 442952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442952 -313.01271 -313.01271 -54.843893 103.30181 36.928995 -304.76248 -313.01271 0 443000 -313.01322 -313.01322 17.551779 27.950624 -6.4790213 31.183734 -313.01322 0 443100 -313.01328 -313.01328 -6.3149942 -10.596353 -7.5406384 -0.80799083 -313.01328 0 443200 -313.01329 -313.01329 4.5274463 6.6543836 7.1399814 -0.21202605 -313.01329 0 443300 -313.0133 -313.0133 2.4569156 4.1482872 -2.0479634 5.2704228 -313.0133 0 443400 -313.0133 -313.0133 0.15108705 0.03036417 0.13281981 0.29007717 -313.0133 0 443500 -313.0133 -313.0133 -0.13604318 -0.26010789 -0.15939011 0.011368457 -313.0133 0 443600 -313.0133 -313.0133 0.028758572 0.018357713 0.078848596 -0.010930593 -313.0133 0 443700 -313.0133 -313.0133 -0.00084056278 0.0061525472 -0.014750704 0.0060764682 -313.0133 0 443751 -313.0133 -313.0133 -0.00019537979 -0.00030215446 0.00026423292 -0.00054821782 -313.0133 0 Loop time of 13.7113 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.012706277 -313.013297479 -313.013297479 Force two-norm initial, final = 0.401227 8.34987e-07 Force max component initial, final = 0.369871 6.65409e-07 Final line search alpha, max atom move = 1 6.65409e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.154 | 12.154 | 12.154 | 0.0 | 88.64 Neigh | 0.4434 | 0.4434 | 0.4434 | 0.0 | 3.23 Comm | 0.22826 | 0.22826 | 0.22826 | 0.0 | 1.66 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.01 Other | | 0.8835 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443751 -313.02021 -313.02021 -8.1707973 14.047393 4.7301915 -43.289976 -313.02021 0 443800 -313.02023 -313.02023 -2.4310811 -4.8313093 0.18965266 -2.6515865 -313.02023 0 443900 -313.02024 -313.02024 -0.99664749 -0.64978451 0.015435619 -2.3555936 -313.02024 0 444000 -313.02024 -313.02024 0.11477361 -0.33967985 2.7307135 -2.0467128 -313.02024 0 444100 -313.02024 -313.02024 -0.22458951 -0.089411774 -0.35160878 -0.23274799 -313.02024 0 444200 -313.02024 -313.02024 -0.00051378828 -0.0071334194 -0.0013010994 0.006893154 -313.02024 0 444300 -313.02024 -313.02024 -0.00015499048 -0.0024011181 -0.0023264331 0.0042625797 -313.02024 0 444400 -313.02024 -313.02024 -3.6553209e-05 -9.1621152e-05 -1.7916879e-05 -1.2159626e-07 -313.02024 0 444500 -313.02024 -313.02024 1.9861234e-06 1.9484425e-06 1.253128e-06 2.7567998e-06 -313.02024 0 444517 -313.02024 -313.02024 1.1520274e-08 1.7810369e-07 -1.9733966e-07 5.3796789e-08 -313.02024 0 Loop time of 12.6239 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.020205173 -313.020236399 -313.020236399 Force two-norm initial, final = 0.0597186 3.78432e-10 Force max component initial, final = 0.0525333 2.39473e-10 Final line search alpha, max atom move = 1 2.39473e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.685 | 11.685 | 11.685 | 0.0 | 92.56 Neigh | 0.069118 | 0.069118 | 0.069118 | 0.0 | 0.55 Comm | 0.23623 | 0.23623 | 0.23623 | 0.0 | 1.87 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.01 Other | | 0.632 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444517 -312.99859 -312.99859 13.807067 -89.17636 0.038873203 130.55869 -312.99859 0 444600 -312.99875 -312.99875 4.5390465 3.9069646 1.9098037 7.8003712 -312.99875 0 444700 -312.99875 -312.99875 0.041231845 0.41606268 0.2721767 -0.56454385 -312.99875 0 444800 -312.99875 -312.99875 0.050096205 0.23643046 0.052855322 -0.13899717 -312.99875 0 444900 -312.99875 -312.99875 0.0041181705 0.017140894 -0.013515145 0.0087287622 -312.99875 0 445000 -312.99875 -312.99875 -0.0002220307 -0.0003421372 -0.0001244779 -0.00019947702 -312.99875 0 445033 -312.99875 -312.99875 0.00010786315 0.00011473187 6.2998789e-05 0.00014585878 -312.99875 0 Loop time of 8.81252 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.99859056 -312.998751475 -312.998751475 Force two-norm initial, final = 0.198005 2.38263e-07 Force max component initial, final = 0.158434 1.76989e-07 Final line search alpha, max atom move = 1 1.76989e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9851 | 7.9851 | 7.9851 | 0.0 | 90.61 Neigh | 0.12627 | 0.12627 | 0.12627 | 0.0 | 1.43 Comm | 0.20419 | 0.20419 | 0.20419 | 0.0 | 2.32 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.01 Other | | 0.4954 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 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 : 445033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445033 -312.95029 -312.95029 61.019102 -167.33779 50.435887 299.95921 -312.95029 0 445100 -312.95115 -312.95115 7.406011 31.02006 -12.666647 3.86462 -312.95115 0 445200 -312.9512 -312.9512 1.0779343 -3.8283662 10.018195 -2.9560256 -312.9512 0 445300 -312.95121 -312.95121 0.29993188 1.8523074 -2.3206287 1.3681169 -312.95121 0 445400 -312.95121 -312.95121 0.18568732 -0.14381726 0.25865138 0.44222785 -312.95121 0 445500 -312.95121 -312.95121 -0.040613684 -0.64585274 0.065647838 0.45836385 -312.95121 0 445600 -312.95121 -312.95121 0.46195174 0.28744481 0.41177069 0.68663973 -312.95121 0 445700 -312.95121 -312.95121 0.0053923398 0.15660742 -0.016785555 -0.12364485 -312.95121 0 445800 -312.95121 -312.95121 0.067214294 0.095034642 0.12306925 -0.016461007 -312.95121 0 445900 -312.95121 -312.95121 0.0019332261 0.0016932167 0.00043691717 0.0036695446 -312.95121 0 446000 -312.95121 -312.95121 0.00012856089 2.7999677e-05 -2.4321748e-05 0.00038200474 -312.95121 0 446002 -312.95121 -312.95121 4.9397954e-06 5.5325159e-06 1.2075248e-05 -2.7883773e-06 -312.95121 0 Loop time of 16.6139 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.950294563 -312.951212499 -312.951212499 Force two-norm initial, final = 0.434438 5.17121e-08 Force max component initial, final = 0.36401 1.46547e-08 Final line search alpha, max atom move = 1 1.46547e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.688 | 14.688 | 14.688 | 0.0 | 88.41 Neigh | 0.70615 | 0.70615 | 0.70615 | 0.0 | 4.25 Comm | 0.28707 | 0.28707 | 0.28707 | 0.0 | 1.73 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 0.01 Other | | 0.9301 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 124 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 : 446002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446002 -312.88227 -312.88227 113.20116 -183.2514 84.478877 438.37599 -312.88227 0 446100 -312.88387 -312.88387 -2.8020089 -10.82831 -0.61643805 3.0387212 -312.88387 0 446200 -312.88389 -312.88389 -1.1580182 -2.1348588 1.7202433 -3.059439 -312.88389 0 446300 -312.88389 -312.88389 0.19617872 2.486786 0.2329464 -2.1311962 -312.88389 0 446400 -312.88389 -312.88389 0.030736516 0.096094721 0.21622663 -0.2201118 -312.88389 0 446500 -312.88389 -312.88389 0.24139745 0.224079 0.26564439 0.23446894 -312.88389 0 446600 -312.88389 -312.88389 -0.024922447 -0.021365086 -0.028702812 -0.024699443 -312.88389 0 446700 -312.88389 -312.88389 0.00018862022 0.00021851278 0.00010575455 0.00024159333 -312.88389 0 446800 -312.88389 -312.88389 -1.5295349e-08 -3.8114526e-08 6.0484103e-08 -6.8255626e-08 -312.88389 0 446900 -312.88389 -312.88389 -3.8141952e-09 -3.941535e-09 -7.6208804e-09 1.1982961e-10 -312.88389 0 446949 -312.88389 -312.88389 2.496117e-09 -8.7293716e-10 5.7436101e-09 2.6176779e-09 -312.88389 0 Loop time of 16.0665 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.882265549 -312.883889463 -312.883889463 Force two-norm initial, final = 0.605802 9.37539e-12 Force max component initial, final = 0.532058 6.97172e-12 Final line search alpha, max atom move = 1 6.97172e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.41 | 14.41 | 14.41 | 0.0 | 89.69 Neigh | 0.44678 | 0.44678 | 0.44678 | 0.0 | 2.78 Comm | 0.29164 | 0.29164 | 0.29164 | 0.0 | 1.82 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0019693 | 0.0019693 | 0.0019693 | 0.0 | 0.01 Other | | 0.9161 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446949 -312.80166 -312.80166 142.83991 -280.29637 87.695201 621.12089 -312.80166 0 447000 -312.80404 -312.80404 3.0348209 2.1186178 -3.6935621 10.679407 -312.80404 0 447100 -312.80416 -312.80416 1.8036115 4.4125267 0.49164419 0.5066637 -312.80416 0 447200 -312.80417 -312.80417 5.3040153 9.0404483 3.4260623 3.4455352 -312.80417 0 447300 -312.80417 -312.80417 -0.48822822 -0.52550697 -0.46366752 -0.47551018 -312.80417 0 447400 -312.80417 -312.80417 0.08771813 0.40041273 0.09356805 -0.23082639 -312.80417 0 447500 -312.80417 -312.80417 0.13713305 0.15400152 0.075678932 0.18171869 -312.80417 0 447600 -312.80417 -312.80417 -0.0093895384 -0.006125742 -0.015144518 -0.0068983555 -312.80417 0 447678 -312.80417 -312.80417 3.3520958e-07 -0.00013507202 0.00013147451 4.6031316e-06 -312.80417 0 Loop time of 12.3631 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.801656143 -312.804171966 -312.804171966 Force two-norm initial, final = 0.854887 3.00933e-07 Force max component initial, final = 0.754004 1.64052e-07 Final line search alpha, max atom move = 1 1.64052e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.207 | 11.207 | 11.207 | 0.0 | 90.65 Neigh | 0.33246 | 0.33246 | 0.33246 | 0.0 | 2.69 Comm | 0.18175 | 0.18175 | 0.18175 | 0.0 | 1.47 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.01 Other | | 0.6399 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 447678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447678 -312.75609 -312.75609 58.623692 -10.457825 -122.45883 308.78773 -312.75609 0 447700 -312.75676 -312.75676 0.39373863 -28.843884 58.072896 -28.047796 -312.75676 0 447800 -312.75685 -312.75685 2.2791223 2.2977189 -7.6666434 12.206292 -312.75685 0 447900 -312.75685 -312.75685 -0.35669352 -1.6871827 -0.034639977 0.65174213 -312.75685 0 448000 -312.75685 -312.75685 -0.18985702 -0.3154104 0.027815824 -0.28197647 -312.75685 0 448100 -312.75685 -312.75685 0.04180106 0.01436861 0.050115793 0.060918776 -312.75685 0 448200 -312.75685 -312.75685 7.0308151e-05 -0.0013607355 0.001263199 0.00030846095 -312.75685 0 448220 -312.75685 -312.75685 -1.7165344e-05 -0.00044078679 -0.00010956673 0.00049885748 -312.75685 0 Loop time of 9.22336 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.756093912 -312.756853492 -312.756853492 Force two-norm initial, final = 0.418664 8.55252e-07 Force max component initial, final = 0.374941 6.05672e-07 Final line search alpha, max atom move = 1 6.05672e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0935 | 8.0935 | 8.0935 | 0.0 | 87.75 Neigh | 0.35696 | 0.35696 | 0.35696 | 0.0 | 3.87 Comm | 0.21181 | 0.21181 | 0.21181 | 0.0 | 2.30 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.01 Other | | 0.5598 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 448220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448220 -312.66092 -312.66092 120.73529 -310.77132 56.852323 616.12488 -312.66092 0 448300 -312.66373 -312.66373 -4.7925246 -23.108882 5.7397889 2.9915189 -312.66373 0 448400 -312.66376 -312.66376 0.68569012 1.0690769 1.7115183 -0.7235249 -312.66376 0 448500 -312.66376 -312.66376 0.93801289 0.54002784 0.47038028 1.8036306 -312.66376 0 448600 -312.66376 -312.66376 0.030024878 0.0064314164 -0.016273998 0.099917217 -312.66376 0 448700 -312.66376 -312.66376 -0.060141728 -0.089524333 -0.088793172 -0.0021076786 -312.66376 0 448800 -312.66376 -312.66376 -0.029749039 -0.041866443 -0.017249525 -0.030131151 -312.66376 0 448829 -312.66376 -312.66376 0.0012174787 0.0030965163 0.0039022473 -0.0033463274 -312.66376 0 Loop time of 10.5062 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.660916047 -312.663764785 -312.663764785 Force two-norm initial, final = 0.867916 1.03238e-05 Force max component initial, final = 0.748188 4.73903e-06 Final line search alpha, max atom move = 1 4.73903e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2925 | 9.2925 | 9.2925 | 0.0 | 88.45 Neigh | 0.46357 | 0.46357 | 0.46357 | 0.0 | 4.41 Comm | 0.19772 | 0.19772 | 0.19772 | 0.0 | 1.88 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.01 Other | | 0.551 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 101 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 : 448829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448829 -312.5685 -312.5685 175.39182 -244.08315 93.037255 677.22136 -312.5685 0 448900 -312.57152 -312.57152 1.6302097 -11.268593 14.109131 2.0500913 -312.57152 0 449000 -312.57157 -312.57157 0.14971908 -1.6655141 3.8600265 -1.7453552 -312.57157 0 449100 -312.57157 -312.57157 1.5356412 -0.10741805 1.6082328 3.1061089 -312.57157 0 449200 -312.57157 -312.57157 0.11436296 0.32876686 0.092422306 -0.078100273 -312.57157 0 449300 -312.57157 -312.57157 0.042050645 0.10397183 -0.10363368 0.12581379 -312.57157 0 449400 -312.57157 -312.57157 0.0017683897 0.0012426224 0.0010445017 0.0030180449 -312.57157 0 449500 -312.57157 -312.57157 3.5652437e-05 -7.5431279e-05 0.00033660727 -0.00015421868 -312.57157 0 449600 -312.57157 -312.57157 -1.5150449e-08 1.0130358e-06 -1.0800887e-06 2.1601527e-08 -312.57157 0 449628 -312.57157 -312.57157 3.3253989e-09 -7.9845278e-09 2.5517268e-08 -7.556543e-09 -312.57157 0 Loop time of 13.4188 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.568498868 -312.57157236 -312.57157236 Force two-norm initial, final = 0.908226 1.83833e-10 Force max component initial, final = 0.822532 4.44786e-11 Final line search alpha, max atom move = 1 4.44786e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.943 | 11.943 | 11.943 | 0.0 | 89.01 Neigh | 0.43436 | 0.43436 | 0.43436 | 0.0 | 3.24 Comm | 0.24671 | 0.24671 | 0.24671 | 0.0 | 1.84 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.16 Other | | 0.7721 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 449628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449628 -312.48408 -312.48408 206.37408 -208.53486 90.635846 737.02127 -312.48408 0 449700 -312.48701 -312.48701 11.803456 7.2235574 9.7547931 18.432017 -312.48701 0 449800 -312.48706 -312.48706 -10.346006 -18.023794 -3.1990851 -9.8151386 -312.48706 0 449900 -312.48708 -312.48708 -2.9273159 2.9364083 1.410588 -13.128944 -312.48708 0 450000 -312.48708 -312.48708 -1.2753646 -1.5083292 -1.4970351 -0.82072959 -312.48708 0 450100 -312.48708 -312.48708 0.00011314307 -0.0011272985 2.9023798e-05 0.0014377039 -312.48708 0 450164 -312.48708 -312.48708 0.00023718229 0.00052093296 0.0017405185 -0.0015499046 -312.48708 0 Loop time of 9.53068 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.48408074 -312.487084392 -312.487084392 Force two-norm initial, final = 0.95954 3.07334e-06 Force max component initial, final = 0.895399 2.11499e-06 Final line search alpha, max atom move = 1 2.11499e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.22 | 8.22 | 8.22 | 0.0 | 86.25 Neigh | 0.67121 | 0.67121 | 0.67121 | 0.0 | 7.04 Comm | 0.1508 | 0.1508 | 0.1508 | 0.0 | 1.58 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.01 Other | | 0.4874 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 450164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450164 -312.41228 -312.41228 96.14657 -240.52546 35.391602 493.57357 -312.41228 0 450200 -312.41399 -312.41399 -27.545408 -13.469094 -41.25758 -27.909549 -312.41399 0 450300 -312.41414 -312.41414 -1.802853 -0.61037736 -0.57902338 -4.2191583 -312.41414 0 450400 -312.41414 -312.41414 1.0357819 3.3998872 1.4458823 -1.7384239 -312.41414 0 450500 -312.41415 -312.41415 1.6767203 0.71564029 0.69794184 3.6165788 -312.41415 0 450600 -312.41415 -312.41415 -0.17329164 -0.26569056 0.20133276 -0.45551712 -312.41415 0 450700 -312.41415 -312.41415 -0.10092923 -0.24886069 -0.0031481071 -0.050778893 -312.41415 0 450800 -312.41415 -312.41415 -0.057018028 0.027799382 -0.071390286 -0.12746318 -312.41415 0 450900 -312.41415 -312.41415 0.0021285288 -0.0091276487 0.097303086 -0.081789851 -312.41415 0 451000 -312.41415 -312.41415 -0.0051112315 0.00057383156 0.002594799 -0.018502325 -312.41415 0 451100 -312.41415 -312.41415 -0.00024765147 -5.3400619e-05 -0.00045981656 -0.00022973724 -312.41415 0 451129 -312.41415 -312.41415 5.7564837e-06 -6.6469008e-05 1.2503222e-05 7.1235236e-05 -312.41415 0 Loop time of 16.6421 on 1 procs for 965 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 = -312.412280676 -312.414148496 -312.414148496 Force two-norm initial, final = 0.68989 1.24675e-07 Force max component initial, final = 0.599823 8.65595e-08 Final line search alpha, max atom move = 1 8.65595e-08 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.859 | 14.859 | 14.859 | 0.0 | 89.28 Neigh | 0.51996 | 0.51996 | 0.51996 | 0.0 | 3.12 Comm | 0.34698 | 0.34698 | 0.34698 | 0.0 | 2.08 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.02235 | 0.02235 | 0.02235 | 0.0 | 0.13 Other | | 0.8937 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451129 -312.35476 -312.35476 49.30076 -198.88906 18.67886 328.11247 -312.35476 0 451200 -312.35586 -312.35586 0.23505302 0.19724599 3.0400634 -2.5321503 -312.35586 0 451300 -312.35587 -312.35587 -0.50315293 -1.0090206 -0.33627583 -0.16416233 -312.35587 0 451400 -312.35587 -312.35587 0.027737037 -0.21986145 0.22215649 0.080916068 -312.35587 0 451500 -312.35587 -312.35587 0.020795773 -0.0059391448 0.021414509 0.046911955 -312.35587 0 451600 -312.35587 -312.35587 0.0011980529 0.0011666294 0.0014704694 0.00095705988 -312.35587 0 451700 -312.35587 -312.35587 1.3718305e-05 4.3760196e-05 -2.8610637e-05 2.6005357e-05 -312.35587 0 451800 -312.35587 -312.35587 2.4091058e-06 4.265159e-06 6.3693709e-07 2.3252213e-06 -312.35587 0 451900 -312.35587 -312.35587 1.2553557e-08 1.547254e-08 1.1413184e-08 1.0774948e-08 -312.35587 0 451921 -312.35587 -312.35587 -1.4656758e-07 -1.4402951e-07 -1.9107235e-07 -1.0460089e-07 -312.35587 0 Loop time of 13.2822 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.354757496 -312.355873796 -312.355873796 Force two-norm initial, final = 0.485541 3.19238e-10 Force max component initial, final = 0.398829 2.32271e-10 Final line search alpha, max atom move = 1 2.32271e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.067 | 12.067 | 12.067 | 0.0 | 90.85 Neigh | 0.20793 | 0.20793 | 0.20793 | 0.0 | 1.57 Comm | 0.23653 | 0.23653 | 0.23653 | 0.0 | 1.78 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.01 Other | | 0.7691 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 451921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451921 -312.31284 -312.31284 1.6856514 -204.65362 21.978497 187.73208 -312.31284 0 452000 -312.31332 -312.31332 -4.0195183 -21.259627 -2.6224941 11.823566 -312.31332 0 452100 -312.31334 -312.31334 -0.75793159 -1.2096649 -10.239826 9.1756962 -312.31334 0 452200 -312.31334 -312.31334 0.21565065 0.22252454 0.70071831 -0.2762909 -312.31334 0 452300 -312.31334 -312.31334 0.44674386 0.89392075 0.098692669 0.34761818 -312.31334 0 452400 -312.31334 -312.31334 -0.0035705808 -0.0724273 -0.023651678 0.085367236 -312.31334 0 452402 -312.31334 -312.31334 0.0034547009 0.0015863503 0.0092099693 -0.00043221692 -312.31334 0 Loop time of 8.28843 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.312843677 -312.313341658 -312.313341658 Force two-norm initial, final = 0.351492 1.69494e-05 Force max component initial, final = 0.248794 1.11959e-05 Final line search alpha, max atom move = 1 1.11959e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3187 | 7.3187 | 7.3187 | 0.0 | 88.30 Neigh | 0.27339 | 0.27339 | 0.27339 | 0.0 | 3.30 Comm | 0.22575 | 0.22575 | 0.22575 | 0.0 | 2.72 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.01 Other | | 0.4694 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 452402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452402 -312.28803 -312.28803 5.6585193 -105.44335 14.872618 107.54629 -312.28803 0 452500 -312.28819 -312.28819 -0.10278817 -0.49847485 -1.7806496 1.9707599 -312.28819 0 452600 -312.28819 -312.28819 -0.061640346 0.1273042 -0.30234917 -0.0098760718 -312.28819 0 452700 -312.28819 -312.28819 -0.17820463 -0.57317726 -0.14923786 0.18780124 -312.28819 0 452800 -312.28819 -312.28819 -0.030310619 0.024013889 -0.065380137 -0.049565608 -312.28819 0 452900 -312.28819 -312.28819 -0.0068577984 -0.0098854922 -0.023136049 0.012448146 -312.28819 0 453000 -312.28819 -312.28819 -0.023776196 -0.042280047 -0.0062932928 -0.022755249 -312.28819 0 453100 -312.28819 -312.28819 -0.0077130482 -0.0054989975 0.01208572 -0.029725867 -312.28819 0 453200 -312.28819 -312.28819 -6.057212e-05 0.0001700277 -0.00028543501 -6.6309051e-05 -312.28819 0 453216 -312.28819 -312.28819 -1.6620219e-06 -2.0878333e-06 -1.6193792e-06 -1.2788533e-06 -312.28819 0 Loop time of 13.4264 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.288032124 -312.288192508 -312.288192508 Force two-norm initial, final = 0.192964 5.54077e-09 Force max component initial, final = 0.130745 2.53843e-09 Final line search alpha, max atom move = 1 2.53843e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.138 | 12.138 | 12.138 | 0.0 | 90.40 Neigh | 0.11855 | 0.11855 | 0.11855 | 0.0 | 0.88 Comm | 0.24749 | 0.24749 | 0.24749 | 0.0 | 1.84 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.01 Other | | 0.9205 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 453216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453216 -312.28171 -312.28171 -32.587256 -10.890411 -34.349523 -52.521835 -312.28171 0 453300 -312.28172 -312.28172 0.15991008 -0.010593959 0.82938695 -0.33906275 -312.28172 0 453400 -312.28173 -312.28173 0.17887911 0.47928554 0.41815516 -0.36080336 -312.28173 0 453500 -312.28173 -312.28173 -0.12824497 -0.026058007 -0.11300636 -0.24567053 -312.28173 0 453600 -312.28173 -312.28173 -0.0082594107 -0.033787028 0.053084637 -0.044075841 -312.28173 0 453700 -312.28173 -312.28173 0.0018107194 0.00070139549 -0.00093139051 0.0056621532 -312.28173 0 453733 -312.28173 -312.28173 -1.2225076e-05 -1.735751e-05 8.0756358e-05 -0.00010007408 -312.28173 0 Loop time of 8.56539 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.281705402 -312.281725123 -312.281725123 Force two-norm initial, final = 0.0794056 1.61327e-07 Force max component initial, final = 0.0638523 1.21661e-07 Final line search alpha, max atom move = 1 1.21661e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6799 | 7.6799 | 7.6799 | 0.0 | 89.66 Neigh | 0.087856 | 0.087856 | 0.087856 | 0.0 | 1.03 Comm | 0.26434 | 0.26434 | 0.26434 | 0.0 | 3.09 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.01 Other | | 0.532 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453733 -312.29371 -312.29371 -96.889172 -54.368808 -51.19888 -185.09983 -312.29371 0 453800 -312.29385 -312.29385 -0.041209165 -5.2858189 -7.0496619 12.211853 -312.29385 0 453900 -312.29386 -312.29386 0.36713069 -0.49547966 2.5712411 -0.97436938 -312.29386 0 454000 -312.29386 -312.29386 0.18550063 -0.13761675 -0.15601677 0.8501354 -312.29386 0 454100 -312.29386 -312.29386 0.0012306712 0.0056568543 0.014487419 -0.01645226 -312.29386 0 454167 -312.29386 -312.29386 0.00020964365 0.00063772013 -0.00070748941 0.00069870022 -312.29386 0 Loop time of 7.4238 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.293712338 -312.293857006 -312.293857006 Force two-norm initial, final = 0.245494 4.31093e-06 Force max component initial, final = 0.225022 1.01069e-06 Final line search alpha, max atom move = 1 1.01069e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6389 | 6.6389 | 6.6389 | 0.0 | 89.43 Neigh | 0.2757 | 0.2757 | 0.2757 | 0.0 | 3.71 Comm | 0.16924 | 0.16924 | 0.16924 | 0.0 | 2.28 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.01 Other | | 0.339 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454167 -312.32468 -312.32468 -81.645988 22.928056 -26.384341 -241.48168 -312.32468 0 454200 -312.325 -312.325 0.95686231 14.08349 -4.2478 -6.9651032 -312.325 0 454300 -312.32503 -312.32503 3.9256835 5.4779058 -0.46539062 6.7645354 -312.32503 0 454400 -312.32503 -312.32503 0.6299016 -0.14730646 -0.54029745 2.5773087 -312.32503 0 454500 -312.32503 -312.32503 0.011716843 0.036074375 -0.015031447 0.014107602 -312.32503 0 454600 -312.32503 -312.32503 0.00089049431 0.00096454689 0.00077572642 0.00093120962 -312.32503 0 454648 -312.32503 -312.32503 0.00024337592 0.00012283464 -0.00033238405 0.00093967716 -312.32503 0 Loop time of 8.35327 on 1 procs for 481 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 = -312.32467716 -312.325032627 -312.325032627 Force two-norm initial, final = 0.305335 1.31893e-06 Force max component initial, final = 0.293523 1.14218e-06 Final line search alpha, max atom move = 1 1.14218e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4974 | 7.4974 | 7.4974 | 0.0 | 89.75 Neigh | 0.33859 | 0.33859 | 0.33859 | 0.0 | 4.05 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 2.03 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.3468 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454648 -312.3725 -312.3725 -62.395164 161.73579 -30.605133 -318.31615 -312.3725 0 454700 -312.3732 -312.3732 8.1403609 30.301327 23.797832 -29.678076 -312.3732 0 454800 -312.37323 -312.37323 -1.0780516 -0.1452198 -0.36388378 -2.7250513 -312.37323 0 454900 -312.37323 -312.37323 -0.1610112 -0.36721907 0.67844529 -0.79425983 -312.37323 0 455000 -312.37323 -312.37323 0.19296756 0.62804661 -0.29289568 0.24375176 -312.37323 0 455100 -312.37323 -312.37323 -0.0036832135 -0.014990403 -0.035276561 0.039217323 -312.37323 0 455200 -312.37323 -312.37323 -0.00027635213 0.00039766763 -0.00056567665 -0.00066104737 -312.37323 0 455300 -312.37323 -312.37323 -0.00011774849 -0.0013629017 0.0003623963 0.00064725994 -312.37323 0 455400 -312.37323 -312.37323 -4.3566094e-07 1.7380164e-06 -2.5174693e-06 -5.2752995e-07 -312.37323 0 455500 -312.37323 -312.37323 -1.4489264e-08 -6.151293e-08 2.7288182e-08 -9.243043e-09 -312.37323 0 455533 -312.37323 -312.37323 -7.0393753e-10 1.7008279e-09 4.3699115e-10 -4.2496317e-09 -312.37323 0 Loop time of 14.7632 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.372501747 -312.373226396 -312.373226396 Force two-norm initial, final = 0.448534 9.07874e-12 Force max component initial, final = 0.386866 5.16515e-12 Final line search alpha, max atom move = 1 5.16515e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.333 | 13.333 | 13.333 | 0.0 | 90.31 Neigh | 0.25401 | 0.25401 | 0.25401 | 0.0 | 1.72 Comm | 0.28948 | 0.28948 | 0.28948 | 0.0 | 1.96 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.15 Other | | 0.8638 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 455533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455533 -312.4355 -312.4355 -94.255285 167.16748 -29.057578 -420.87576 -312.4355 0 455600 -312.43676 -312.43676 15.262128 -0.44591572 19.306441 26.925858 -312.43676 0 455700 -312.43679 -312.43679 -2.2303755 -2.7033367 -4.5113764 0.5235867 -312.43679 0 455800 -312.43679 -312.43679 0.28891814 0.063097706 -0.413041 1.2166977 -312.43679 0 455900 -312.43679 -312.43679 -0.0045869766 0.009195805 0.0076403448 -0.030597079 -312.43679 0 456000 -312.43679 -312.43679 -4.1998813e-08 -4.7684445e-08 -2.4230904e-07 1.6399705e-07 -312.43679 0 456039 -312.43679 -312.43679 3.9740694e-07 -4.96831e-07 1.3395461e-06 3.4950566e-07 -312.43679 0 Loop time of 8.5922 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.435503818 -312.436789526 -312.436789526 Force two-norm initial, final = 0.569693 1.80759e-09 Force max component initial, final = 0.511457 1.62767e-09 Final line search alpha, max atom move = 1 1.62767e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4703 | 7.4703 | 7.4703 | 0.0 | 86.94 Neigh | 0.31226 | 0.31226 | 0.31226 | 0.0 | 3.63 Comm | 0.18899 | 0.18899 | 0.18899 | 0.0 | 2.20 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.017341 | 0.017341 | 0.017341 | 0.0 | 0.20 Other | | 0.6031 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 49 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 : 456039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456039 -312.51221 -312.51221 -84.102205 273.13498 -32.195566 -493.24603 -312.51221 0 456100 -312.51399 -312.51399 -7.9415425 -7.5463197 -13.159645 -3.118663 -312.51399 0 456200 -312.51404 -312.51404 0.65125481 1.2551929 0.67575132 0.022820233 -312.51404 0 456300 -312.51404 -312.51404 -0.22716765 -0.32390496 -0.24216759 -0.11543039 -312.51404 0 456400 -312.51404 -312.51404 0.013438796 -0.081478687 0.028498722 0.093296353 -312.51404 0 456500 -312.51404 -312.51404 0.0011975664 0.001367552 0.025430934 -0.023205787 -312.51404 0 456600 -312.51404 -312.51404 1.1797639e-06 -3.855612e-05 2.9310306e-05 1.2785106e-05 -312.51404 0 456697 -312.51404 -312.51404 -3.5207296e-08 2.22493e-07 -1.0889466e-06 7.608317e-07 -312.51404 0 Loop time of 11.1224 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.512211221 -312.514042546 -312.514042546 Force two-norm initial, final = 0.706734 1.64692e-09 Force max component initial, final = 0.599308 1.32301e-09 Final line search alpha, max atom move = 1 1.32301e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.949 | 9.949 | 9.949 | 0.0 | 89.45 Neigh | 0.34344 | 0.34344 | 0.34344 | 0.0 | 3.09 Comm | 0.23837 | 0.23837 | 0.23837 | 0.0 | 2.14 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 0.5901 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456697 -312.59798 -312.59798 -106.90247 285.2405 -52.857538 -553.09037 -312.59798 0 456700 -312.59846 -312.59846 11.388645 -291.0683 457.25312 -132.01888 -312.59846 0 456800 -312.60032 -312.60032 -16.643888 1.1088715 -29.142578 -21.897956 -312.60032 0 456900 -312.60034 -312.60034 -0.91745704 2.1653151 0.28464889 -5.2023351 -312.60034 0 457000 -312.60034 -312.60034 -0.27954583 -0.045013631 -0.84910059 0.055476736 -312.60034 0 457100 -312.60034 -312.60034 0.0023237803 0.043334207 0.010814287 -0.047177154 -312.60034 0 457200 -312.60034 -312.60034 -0.00305291 -0.010460408 0.00059258868 0.00070908977 -312.60034 0 457300 -312.60034 -312.60034 -2.9373738e-05 2.6444275e-06 -6.4010064e-05 -2.6755578e-05 -312.60034 0 457400 -312.60034 -312.60034 3.3642616e-08 2.1104032e-07 -3.4049436e-08 -7.6063036e-08 -312.60034 0 457500 -312.60034 -312.60034 2.9900252e-08 3.8028614e-08 6.3812792e-08 -1.2140649e-08 -312.60034 0 457567 -312.60034 -312.60034 -2.0253772e-08 -1.6623745e-08 -1.0863567e-08 -3.3274004e-08 -312.60034 0 Loop time of 14.8005 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.597983259 -312.600343564 -312.600343564 Force two-norm initial, final = 0.782515 5.00606e-11 Force max component initial, final = 0.67192 4.04287e-11 Final line search alpha, max atom move = 1 4.04287e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.25 | 13.25 | 13.25 | 0.0 | 89.52 Neigh | 0.42654 | 0.42654 | 0.42654 | 0.0 | 2.88 Comm | 0.43088 | 0.43088 | 0.43088 | 0.0 | 2.91 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.01 Other | | 0.6913 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 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 : 457567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457567 -312.68853 -312.68853 -110.56282 300.33561 -52.702318 -579.32174 -312.68853 0 457600 -312.69089 -312.69089 -3.9808427 -15.043562 -23.054376 26.15541 -312.69089 0 457700 -312.69118 -312.69118 4.4278844 -12.44395 26.892792 -1.1651889 -312.69118 0 457800 -312.69119 -312.69119 0.29616951 3.1343435 1.4403327 -3.6861676 -312.69119 0 457900 -312.6912 -312.6912 0.0782848 2.0254372 -1.4327599 -0.35782284 -312.6912 0 458000 -312.6912 -312.6912 0.084669022 0.16654031 0.11691683 -0.029450074 -312.6912 0 458100 -312.6912 -312.6912 0.050678028 -0.0086652402 0.034692169 0.12600716 -312.6912 0 458200 -312.6912 -312.6912 0.012403377 0.011870173 -0.0032196328 0.028559592 -312.6912 0 458300 -312.6912 -312.6912 -0.00026835108 -0.00050007586 -0.0010087809 0.00070380349 -312.6912 0 458305 -312.6912 -312.6912 -0.00013028131 0.00049645861 -0.0011240386 0.00023673604 -312.6912 0 Loop time of 12.9565 on 1 procs for 738 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 = -312.688530134 -312.691196308 -312.691196308 Force two-norm initial, final = 0.820581 5.12894e-06 Force max component initial, final = 0.703661 1.36519e-06 Final line search alpha, max atom move = 1 1.36519e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.185 | 11.185 | 11.185 | 0.0 | 86.33 Neigh | 0.80198 | 0.80198 | 0.80198 | 0.0 | 6.19 Comm | 0.27232 | 0.27232 | 0.27232 | 0.0 | 2.10 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.01 Other | | 0.6952 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 458305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458305 -312.77919 -312.77919 -109.27712 294.78985 -49.545495 -573.0757 -312.77919 0 458400 -312.78185 -312.78185 -19.398175 -8.1767759 -36.607539 -13.410211 -312.78185 0 458500 -312.78187 -312.78187 -0.14096044 0.27243144 -0.49435706 -0.2009557 -312.78187 0 458600 -312.78187 -312.78187 0.13761202 0.040599151 0.0704993 0.30173762 -312.78187 0 458700 -312.78187 -312.78187 -0.046074864 0.074708781 -0.18821809 -0.024715279 -312.78187 0 458800 -312.78187 -312.78187 7.9226287e-06 -4.3470248e-05 3.4967232e-05 3.2270901e-05 -312.78187 0 458822 -312.78187 -312.78187 -1.4121093e-06 1.6959047e-06 -1.4142949e-05 8.210716e-06 -312.78187 0 Loop time of 8.92219 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.7791925 -312.781870973 -312.781870973 Force two-norm initial, final = 0.810524 4.20035e-08 Force max component initial, final = 0.695946 1.71741e-08 Final line search alpha, max atom move = 1 1.71741e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8219 | 7.8219 | 7.8219 | 0.0 | 87.67 Neigh | 0.4 | 0.4 | 0.4 | 0.0 | 4.48 Comm | 0.21585 | 0.21585 | 0.21585 | 0.0 | 2.42 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.24 Other | | 0.4627 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 75 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 : 458822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458822 -312.86419 -312.86419 -101.74243 266.68477 -42.41129 -529.50077 -312.86419 0 458900 -312.86648 -312.86648 -6.8930976 6.4332038 -18.766809 -8.3456875 -312.86648 0 459000 -312.86653 -312.86653 -0.97688173 -1.0554851 0.23824505 -2.1134051 -312.86653 0 459100 -312.86653 -312.86653 -0.22790516 0.23939616 -1.4018089 0.47869724 -312.86653 0 459200 -312.86653 -312.86653 0.82523879 1.9811853 0.81429147 -0.31976041 -312.86653 0 459300 -312.86653 -312.86653 0.0019211327 0.0011371236 2.2614412e-05 0.0046036601 -312.86653 0 459400 -312.86653 -312.86653 0.004209253 0.005002562 0.0093063672 -0.0016811702 -312.86653 0 459500 -312.86653 -312.86653 -5.4609142e-05 0.00040677246 -0.0002701739 -0.00030042599 -312.86653 0 459600 -312.86653 -312.86653 6.5243296e-09 5.2637166e-09 -2.0759475e-09 1.638522e-08 -312.86653 0 459690 -312.86653 -312.86653 1.0828626e-08 4.0354661e-09 1.1891773e-08 1.6558638e-08 -312.86653 0 Loop time of 14.6561 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.864187532 -312.866527106 -312.866527106 Force two-norm initial, final = 0.745781 2.78034e-11 Force max component initial, final = 0.642915 2.01089e-11 Final line search alpha, max atom move = 1 2.01089e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.945 | 12.945 | 12.945 | 0.0 | 88.33 Neigh | 0.40564 | 0.40564 | 0.40564 | 0.0 | 2.77 Comm | 0.22136 | 0.22136 | 0.22136 | 0.0 | 1.51 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 0.01 Other | | 1.082 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 459690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459690 -312.93661 -312.93661 -140.11516 169.55666 -39.520842 -550.3813 -312.93661 0 459700 -312.93791 -312.93791 61.524972 119.45199 -127.33257 192.45549 -312.93791 0 459800 -312.93859 -312.93859 -5.8880639 14.143382 -6.1946219 -25.612952 -312.93859 0 459900 -312.93865 -312.93865 -2.4528274 -2.087722 -2.7669145 -2.5038455 -312.93865 0 460000 -312.93865 -312.93865 -2.0437838 -3.6327619 -1.1347982 -1.3637912 -312.93865 0 460100 -312.93865 -312.93865 0.51377069 0.77135272 0.74858641 0.021372926 -312.93865 0 460200 -312.93865 -312.93865 -0.0055446878 0.25169859 0.067152435 -0.33548509 -312.93865 0 460300 -312.93865 -312.93865 0.17586724 0.1569463 0.38813543 -0.017480007 -312.93865 0 460400 -312.93865 -312.93865 -0.32885181 -0.22181399 -1.0677418 0.30300035 -312.93865 0 460474 -312.93865 -312.93865 -0.036022081 -0.069094525 -0.022070083 -0.016901636 -312.93865 0 Loop time of 13.7026 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.936609078 -312.938650691 -312.938650691 Force two-norm initial, final = 0.719893 9.67358e-05 Force max component initial, final = 0.668161 8.38457e-05 Final line search alpha, max atom move = 1 8.38457e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.895 | 11.895 | 11.895 | 0.0 | 86.80 Neigh | 0.63772 | 0.63772 | 0.63772 | 0.0 | 4.65 Comm | 0.33998 | 0.33998 | 0.33998 | 0.0 | 2.48 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.15 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.01 Other | | 0.808 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25254 ave 25254 max 25254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25254 Ave neighs/atom = 217.707 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 : 460474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460474 -312.99034 -312.99034 -36.745169 161.75951 43.67757 -315.67258 -312.99034 0 460500 -312.99116 -312.99116 -11.856387 51.711313 -22.224514 -65.055961 -312.99116 0 460600 -312.99134 -312.99134 1.9447268 4.1795658 0.21422732 1.4403874 -312.99134 0 460700 -312.99134 -312.99134 0.62647237 -2.0862863 3.0740838 0.89161959 -312.99134 0 460800 -312.99135 -312.99135 -0.29502523 -2.8152747 0.88791702 1.042282 -312.99135 0 460885 -312.99135 -312.99135 -0.028060497 -0.041171534 -0.029061146 -0.01394881 -312.99135 0 Loop time of 7.20518 on 1 procs for 411 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.990342242 -312.991345767 -312.991345767 Force two-norm initial, final = 0.448594 8.04208e-05 Force max component initial, final = 0.38314 4.99572e-05 Final line search alpha, max atom move = 1 4.99572e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2334 | 6.2334 | 6.2334 | 0.0 | 86.51 Neigh | 0.40467 | 0.40467 | 0.40467 | 0.0 | 5.62 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 1.78 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.01 Other | | 0.4375 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 460885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460885 -313.01887 -313.01887 -47.414584 50.68597 -18.157313 -174.77241 -313.01887 0 460900 -313.01908 -313.01908 -7.484033 -29.165396 -9.296061 16.009358 -313.01908 0 461000 -313.01914 -313.01914 -0.36150919 1.5469512 2.0048363 -4.6363151 -313.01914 0 461100 -313.01915 -313.01915 -0.091814173 -0.024616035 0.26631811 -0.51714459 -313.01915 0 461200 -313.01915 -313.01915 0.043846739 -0.18995256 -0.72212701 1.0436198 -313.01915 0 461300 -313.01915 -313.01915 -0.023296214 0.17752283 -0.025811077 -0.22160039 -313.01915 0 461400 -313.01915 -313.01915 -0.02072891 -0.026882373 -0.039818262 0.0045139063 -313.01915 0 461500 -313.01915 -313.01915 0.17653513 0.18534273 0.12218477 0.22207788 -313.01915 0 461600 -313.01915 -313.01915 -0.0064136343 -0.0032825423 -0.0077891686 -0.008169192 -313.01915 0 461700 -313.01915 -313.01915 3.4792217e-05 -7.6117706e-05 -0.00020398146 0.00038447582 -313.01915 0 461722 -313.01915 -313.01915 -6.5339159e-06 -0.00011280332 0.00017469741 -8.1495834e-05 -313.01915 0 Loop time of 14.0266 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.018872567 -313.019146876 -313.019146876 Force two-norm initial, final = 0.231187 2.72812e-07 Force max component initial, final = 0.212102 2.12003e-07 Final line search alpha, max atom move = 1 2.12003e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 91.09 Neigh | 0.31181 | 0.31181 | 0.31181 | 0.0 | 2.22 Comm | 0.27537 | 0.27537 | 0.27537 | 0.0 | 1.96 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.01 Other | | 0.6603 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 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 : 461722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461722 -313.01854 -313.01854 -12.395751 -43.188011 5.1937846 0.80697484 -313.01854 0 461800 -313.01856 -313.01856 -0.86082111 -2.4195157 0.21056824 -0.37351586 -313.01856 0 461900 -313.01857 -313.01857 0.77496095 1.3326846 1.0360189 -0.043820634 -313.01857 0 462000 -313.01857 -313.01857 0.28262638 0.02418415 0.33620636 0.48748865 -313.01857 0 462100 -313.01857 -313.01857 0.0046551515 0.0080399091 0.00016249699 0.0057630484 -313.01857 0 462200 -313.01857 -313.01857 0.00021407931 0.00049150916 -0.001014088 0.0011648167 -313.01857 0 462225 -313.01857 -313.01857 -6.033861e-06 9.8549623e-05 4.6944263e-05 -0.00016359547 -313.01857 0 Loop time of 8.35427 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.018541361 -313.01856584 -313.01856584 Force two-norm initial, final = 0.0561081 3.11052e-07 Force max component initial, final = 0.052409 1.9852e-07 Final line search alpha, max atom move = 1 1.9852e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6732 | 7.6732 | 7.6732 | 0.0 | 91.85 Neigh | 0.06174 | 0.06174 | 0.06174 | 0.0 | 0.74 Comm | 0.20656 | 0.20656 | 0.20656 | 0.0 | 2.47 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.01 Other | | 0.4116 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462225 -312.98952 -312.98952 36.726701 -126.11291 56.692778 179.60024 -312.98952 0 462300 -312.9898 -312.9898 -1.8998283 -2.9384313 -4.0997427 1.3386892 -312.9898 0 462400 -312.9898 -312.9898 -0.86673601 -2.0671761 -0.86698499 0.33395307 -312.9898 0 462500 -312.9898 -312.9898 -0.38986886 -0.70231845 -0.87731407 0.41002593 -312.9898 0 462600 -312.9898 -312.9898 -0.027571281 1.1729636 -0.75227123 -0.50340621 -312.9898 0 462700 -312.9898 -312.9898 -0.022609 0.11429883 -0.047174189 -0.13495164 -312.9898 0 462800 -312.9898 -312.9898 -0.011977647 -0.025503885 -0.0047910152 -0.0056380411 -312.9898 0 462900 -312.9898 -312.9898 -3.7773008e-05 -3.5009701e-06 -0.00018312263 7.3304571e-05 -312.9898 0 462963 -312.9898 -312.9898 1.2796003e-05 4.5125608e-05 4.4830879e-05 -5.1568479e-05 -312.9898 0 Loop time of 12.4486 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.989519587 -312.989803319 -312.989803319 Force two-norm initial, final = 0.282515 1.03636e-07 Force max component initial, final = 0.217943 6.25737e-08 Final line search alpha, max atom move = 1 6.25737e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.295 | 11.295 | 11.295 | 0.0 | 90.73 Neigh | 0.23464 | 0.23464 | 0.23464 | 0.0 | 1.88 Comm | 0.19678 | 0.19678 | 0.19678 | 0.0 | 1.58 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.01 Other | | 0.7206 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462963 -312.93569 -312.93569 122.13189 -167.01312 94.536928 438.87186 -312.93569 0 463000 -312.93679 -312.93679 -17.214189 15.468401 -23.723618 -43.38735 -312.93679 0 463100 -312.9369 -312.9369 0.25773614 -2.6770634 0.73754476 2.7127271 -312.9369 0 463200 -312.9369 -312.9369 -0.96069076 -0.68059339 -0.54386038 -1.6576185 -312.9369 0 463300 -312.9369 -312.9369 0.0061854128 0.028072095 0.012318081 -0.021833938 -312.9369 0 463400 -312.9369 -312.9369 0.00017093189 0.0012204564 0.0016892616 -0.0023969224 -312.9369 0 463420 -312.9369 -312.9369 1.382405e-05 8.0291738e-05 -0.00012124595 8.2426359e-05 -312.9369 0 Loop time of 7.85048 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.935694311 -312.936904108 -312.936904108 Force two-norm initial, final = 0.594419 3.53323e-07 Force max component initial, final = 0.532594 1.47148e-07 Final line search alpha, max atom move = 1 1.47148e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0404 | 7.0404 | 7.0404 | 0.0 | 89.68 Neigh | 0.28338 | 0.28338 | 0.28338 | 0.0 | 3.61 Comm | 0.13786 | 0.13786 | 0.13786 | 0.0 | 1.76 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.01 Other | | 0.3877 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 463420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463420 -312.86517 -312.86517 130.1315 -197.97803 104.53343 483.83912 -312.86517 0 463500 -312.86696 -312.86696 11.894965 -1.8457631 10.707985 26.822672 -312.86696 0 463600 -312.86704 -312.86704 -1.2915081 -1.0779423 -1.5027063 -1.2938757 -312.86704 0 463700 -312.86704 -312.86704 -0.6630791 -2.0045239 -1.3179801 1.3332667 -312.86704 0 463800 -312.86704 -312.86704 0.42023393 0.39231957 1.411165 -0.54278279 -312.86704 0 463900 -312.86704 -312.86704 -0.44592275 -0.40871487 -0.16179642 -0.76725697 -312.86704 0 464000 -312.86704 -312.86704 -0.072177285 -0.060789098 -0.49314931 0.33740656 -312.86704 0 464100 -312.86704 -312.86704 -0.037923568 -0.092945811 -0.22698146 0.20615657 -312.86704 0 464200 -312.86704 -312.86704 -0.033191774 -0.19566693 -0.027145458 0.12323706 -312.86704 0 464300 -312.86704 -312.86704 -0.00094259145 -0.0034129788 0.0002577521 0.00032745235 -312.86704 0 464400 -312.86704 -312.86704 -2.1276416e-05 -2.7123301e-05 1.6408608e-06 -3.8346807e-05 -312.86704 0 464500 -312.86704 -312.86704 -3.9699321e-06 -5.2256417e-06 -4.9818474e-06 -1.7023071e-06 -312.86704 0 464600 -312.86704 -312.86704 8.1199189e-10 1.4511904e-08 -3.1392268e-08 1.9316341e-08 -312.86704 0 464630 -312.86704 -312.86704 2.2754028e-09 1.5867309e-09 2.7767849e-09 2.4626925e-09 -312.86704 0 Loop time of 20.3672 on 1 procs for 1210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.865168344 -312.867038295 -312.867038295 Force two-norm initial, final = 0.667179 6.23293e-12 Force max component initial, final = 0.587263 3.37075e-12 Final line search alpha, max atom move = 1 3.37075e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.464 | 18.464 | 18.464 | 0.0 | 90.65 Neigh | 0.44631 | 0.44631 | 0.44631 | 0.0 | 2.19 Comm | 0.44423 | 0.44423 | 0.44423 | 0.0 | 2.18 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.022678 | 0.022678 | 0.022678 | 0.0 | 0.11 Other | | 0.9899 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464630 -312.78483 -312.78483 102.81104 -271.40577 97.074468 482.76441 -312.78483 0 464700 -312.78699 -312.78699 3.6054114 4.037754 -7.3405245 14.119005 -312.78699 0 464800 -312.78706 -312.78706 -0.21960777 -1.3528691 1.4663082 -0.77226242 -312.78706 0 464900 -312.78706 -312.78706 -0.069368634 -0.025264834 -0.061429131 -0.12141194 -312.78706 0 465000 -312.78706 -312.78706 0.011852993 0.028665911 0.022319582 -0.015426515 -312.78706 0 465100 -312.78706 -312.78706 6.5390401e-08 -2.7930851e-07 -6.8035832e-08 5.4351555e-07 -312.78706 0 465194 -312.78706 -312.78706 -1.5789251e-08 8.0276855e-09 -4.8598608e-08 -6.7968316e-09 -312.78706 0 Loop time of 9.67116 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.784833102 -312.787062549 -312.787062549 Force two-norm initial, final = 0.706442 6.67851e-11 Force max component initial, final = 0.586099 5.90046e-11 Final line search alpha, max atom move = 1 5.90046e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5427 | 8.5427 | 8.5427 | 0.0 | 88.33 Neigh | 0.3934 | 0.3934 | 0.3934 | 0.0 | 4.07 Comm | 0.14865 | 0.14865 | 0.14865 | 0.0 | 1.54 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.5851 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 465194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465194 -312.70074 -312.70074 95.144747 -315.87176 122.05087 479.25514 -312.70074 0 465200 -312.70223 -312.70223 33.986889 41.118596 53.749325 7.0927453 -312.70223 0 465300 -312.70298 -312.70298 -22.055291 -24.183295 -6.5769294 -35.405649 -312.70298 0 465400 -312.703 -312.703 -1.3245681 1.2118107 -2.8445503 -2.3409646 -312.703 0 465500 -312.70301 -312.70301 0.52420279 1.5307523 -1.6078451 1.6497012 -312.70301 0 465600 -312.70301 -312.70301 0.037684088 0.31357706 -0.0024058826 -0.19811892 -312.70301 0 465700 -312.70301 -312.70301 0.0031910758 -0.00054875841 0.0086526494 0.0014693365 -312.70301 0 465782 -312.70301 -312.70301 0.00021672842 0.0002623872 -0.00048756425 0.0008753623 -312.70301 0 Loop time of 10.4456 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.700741453 -312.703006732 -312.703006732 Force two-norm initial, final = 0.737909 2.33836e-06 Force max component initial, final = 0.581948 1.06279e-06 Final line search alpha, max atom move = 1 1.06279e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7833 | 8.7833 | 8.7833 | 0.0 | 84.09 Neigh | 0.77899 | 0.77899 | 0.77899 | 0.0 | 7.46 Comm | 0.30548 | 0.30548 | 0.30548 | 0.0 | 2.92 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.01 Other | | 0.5764 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 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 : 465782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465782 -312.61906 -312.61906 119.71902 -256.70603 116.8304 499.03268 -312.61906 0 465800 -312.62096 -312.62096 1.6297919 21.359968 -1.0983758 -15.372217 -312.62096 0 465900 -312.62124 -312.62124 -1.210488 -2.9323634 -2.2752896 1.5761889 -312.62124 0 466000 -312.62125 -312.62125 -1.5765032 -3.6964543 -0.38564173 -0.64741357 -312.62125 0 466100 -312.62125 -312.62125 -0.15024518 -0.21257232 0.34515175 -0.58331497 -312.62125 0 466200 -312.62125 -312.62125 0.0061215495 0.061579956 -0.021659037 -0.02155627 -312.62125 0 466300 -312.62125 -312.62125 -0.0074553582 -0.14790748 0.027244104 0.0982973 -312.62125 0 466400 -312.62125 -312.62125 -0.00029342269 -0.015550872 0.0061918283 0.0084787759 -312.62125 0 466500 -312.62125 -312.62125 -0.060138747 -0.084001042 -0.076311121 -0.020104078 -312.62125 0 466600 -312.62125 -312.62125 5.8742081e-06 1.0155589e-05 1.6286033e-06 5.8384316e-06 -312.62125 0 466623 -312.62125 -312.62125 -2.3269559e-07 -4.3652447e-07 -1.0235669e-06 7.620046e-07 -312.62125 0 Loop time of 14.2375 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.619063568 -312.621248242 -312.621248242 Force two-norm initial, final = 0.721661 1.08737e-08 Force max component initial, final = 0.606086 2.56586e-09 Final line search alpha, max atom move = 1 2.56586e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.968 | 12.968 | 12.968 | 0.0 | 91.08 Neigh | 0.27123 | 0.27123 | 0.27123 | 0.0 | 1.91 Comm | 0.14608 | 0.14608 | 0.14608 | 0.0 | 1.03 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.022138 | 0.022138 | 0.022138 | 0.0 | 0.16 Other | | 0.8298 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 58 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 : 466623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466623 -312.54549 -312.54549 122.86128 -262.09572 46.388599 584.29097 -312.54549 0 466700 -312.54752 -312.54752 3.1270811 3.9180012 4.0103112 1.4529308 -312.54752 0 466800 -312.54756 -312.54756 0.1754159 -1.5799665 0.16980914 1.936405 -312.54756 0 466900 -312.54756 -312.54756 -1.3287159 -1.2013532 -1.5304713 -1.2543233 -312.54756 0 467000 -312.54756 -312.54756 0.11455717 0.040693641 0.17298011 0.12999777 -312.54756 0 467100 -312.54756 -312.54756 0.056782929 0.068199865 -0.020277518 0.12242644 -312.54756 0 467200 -312.54756 -312.54756 0.007716384 0.0081385275 -0.021006811 0.036017436 -312.54756 0 467300 -312.54756 -312.54756 0.010348343 -0.0068796473 0.016540074 0.021384603 -312.54756 0 467400 -312.54756 -312.54756 -5.9222402e-05 -0.00040699331 -7.2715796e-05 0.0003020419 -312.54756 0 467500 -312.54756 -312.54756 -2.1809974e-06 -1.650877e-06 -2.130576e-06 -2.7615392e-06 -312.54756 0 467600 -312.54756 -312.54756 -8.6122075e-09 4.5913004e-10 -1.1579593e-09 -2.5137793e-08 -312.54756 0 467613 -312.54756 -312.54756 2.2692262e-09 1.3740549e-09 7.9194799e-09 -2.4858562e-09 -312.54756 0 Loop time of 16.6925 on 1 procs for 990 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.545493044 -312.547558304 -312.547558304 Force two-norm initial, final = 0.799542 1.11886e-11 Force max component initial, final = 0.709777 9.62151e-12 Final line search alpha, max atom move = 1 9.62151e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.232 | 15.232 | 15.232 | 0.0 | 91.25 Neigh | 0.38132 | 0.38132 | 0.38132 | 0.0 | 2.28 Comm | 0.26474 | 0.26474 | 0.26474 | 0.0 | 1.59 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.13 Other | | 0.7913 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467613 -312.48421 -312.48421 93.592911 -177.89881 67.009636 391.66791 -312.48421 0 467700 -312.48564 -312.48564 14.333384 10.349542 31.795297 0.8553118 -312.48564 0 467800 -312.4857 -312.4857 -2.4605485 -4.7081426 -7.8460384 5.1725355 -312.4857 0 467900 -312.48571 -312.48571 0.97566257 1.3188118 -3.724908 5.333084 -312.48571 0 468000 -312.48571 -312.48571 -0.0015208108 -0.068190448 -0.05904321 0.12267123 -312.48571 0 468100 -312.48571 -312.48571 0.37025055 0.41460056 0.63836565 0.05778543 -312.48571 0 468200 -312.48571 -312.48571 -0.0011739285 -0.0034462963 0.0095685645 -0.0096440537 -312.48571 0 468300 -312.48571 -312.48571 -0.0030570605 -0.0010571189 -0.0022703761 -0.0058436865 -312.48571 0 468400 -312.48571 -312.48571 1.8708532e-07 9.4933029e-07 9.8398319e-07 -1.3720575e-06 -312.48571 0 468485 -312.48571 -312.48571 1.8790934e-07 3.0176487e-07 1.2881911e-07 1.3314404e-07 -312.48571 0 Loop time of 15.0058 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.48421031 -312.485711626 -312.485711626 Force two-norm initial, final = 0.548278 4.32632e-10 Force max component initial, final = 0.475876 3.66774e-10 Final line search alpha, max atom move = 1 3.66774e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.863 | 12.863 | 12.863 | 0.0 | 85.72 Neigh | 0.72983 | 0.72983 | 0.72983 | 0.0 | 4.86 Comm | 0.33154 | 0.33154 | 0.33154 | 0.0 | 2.21 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.15 Other | | 1.059 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 468485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468485 -312.43759 -312.43759 -33.492478 -261.98343 8.525584 152.98041 -312.43759 0 468500 -312.43806 -312.43806 -2.8299871 -15.44528 -7.8724011 14.827719 -312.43806 0 468600 -312.43813 -312.43813 0.67483505 -0.28084044 1.9068119 0.39853369 -312.43813 0 468700 -312.43813 -312.43813 0.42945904 0.2542423 0.53259352 0.50154129 -312.43813 0 468800 -312.43813 -312.43813 -0.0014536503 -0.0034748046 -0.0055268218 0.0046406754 -312.43813 0 468816 -312.43813 -312.43813 0.018257048 0.019263026 0.064700936 -0.029192819 -312.43813 0 Loop time of 5.75418 on 1 procs for 331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.437589038 -312.438134135 -312.438134135 Force two-norm initial, final = 0.383072 8.97307e-05 Force max component initial, final = 0.31838 7.86246e-05 Final line search alpha, max atom move = 1 7.86246e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0654 | 5.0654 | 5.0654 | 0.0 | 88.03 Neigh | 0.26678 | 0.26678 | 0.26678 | 0.0 | 4.64 Comm | 0.098687 | 0.098687 | 0.098687 | 0.0 | 1.72 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.01 Other | | 0.3225 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 58 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 : 468816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468816 -312.40637 -312.40637 -27.634626 -193.51468 -3.2208176 113.83162 -312.40637 0 468900 -312.40661 -312.40661 -0.82810734 -9.2476855 3.5456358 3.2177277 -312.40661 0 469000 -312.40661 -312.40661 -0.11905057 -0.27479526 -0.078409439 -0.0039470139 -312.40661 0 469100 -312.40661 -312.40661 0.32283377 0.33875707 0.38835406 0.24139017 -312.40661 0 469197 -312.40661 -312.40661 0.0015921924 0.0065364564 0.0034397035 -0.0051995826 -312.40661 0 Loop time of 6.36127 on 1 procs for 381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.406374867 -312.406606967 -312.406606967 Force two-norm initial, final = 0.282028 2.57598e-05 Force max component initial, final = 0.235179 7.94463e-06 Final line search alpha, max atom move = 1 7.94463e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6627 | 5.6627 | 5.6627 | 0.0 | 89.02 Neigh | 0.1124 | 0.1124 | 0.1124 | 0.0 | 1.77 Comm | 0.20103 | 0.20103 | 0.20103 | 0.0 | 3.16 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.01 Other | | 0.3842 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469197 -312.39262 -312.39262 16.363697 -6.1336416 -17.721717 72.946448 -312.39262 0 469200 -312.39265 -312.39265 -28.035811 -122.36149 -28.057042 66.311099 -312.39265 0 469300 -312.39268 -312.39268 0.89295078 3.7459186 -0.52614025 -0.54092598 -312.39268 0 469400 -312.39268 -312.39268 0.047532836 -0.016959621 0.0015554951 0.15800263 -312.39268 0 469500 -312.39268 -312.39268 -0.057491151 -0.087785295 -0.039116977 -0.045571181 -312.39268 0 469600 -312.39268 -312.39268 0.0001821076 0.00021715052 0.00015694747 0.00017222479 -312.39268 0 469700 -312.39268 -312.39268 3.7731281e-08 -1.753404e-07 2.9213397e-07 -3.599727e-09 -312.39268 0 469738 -312.39268 -312.39268 -4.6112831e-08 -1.9284673e-08 -2.5249362e-08 -9.3804459e-08 -312.39268 0 Loop time of 8.99605 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.392618115 -312.392682459 -312.392682459 Force two-norm initial, final = 0.0986473 1.21632e-10 Force max component initial, final = 0.0886497 1.13997e-10 Final line search alpha, max atom move = 1 1.13997e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2278 | 8.2278 | 8.2278 | 0.0 | 91.46 Neigh | 0.050372 | 0.050372 | 0.050372 | 0.0 | 0.56 Comm | 0.090866 | 0.090866 | 0.090866 | 0.0 | 1.01 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.01 Other | | 0.6257 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 469738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469738 -312.39582 -312.39582 -4.999409 8.7349687 -3.1763979 -20.556798 -312.39582 0 469800 -312.39583 -312.39583 -0.55612349 -1.0036876 -0.067066764 -0.59761613 -312.39583 0 469900 -312.39583 -312.39583 1.0978962 1.8620963 0.035379095 1.3962132 -312.39583 0 470000 -312.39583 -312.39583 -0.062219949 0.055891761 -0.10129302 -0.14125859 -312.39583 0 470025 -312.39583 -312.39583 -0.012982224 -0.015885566 -0.0047527577 -0.018308348 -312.39583 0 Loop time of 4.76401 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.395817726 -312.395827061 -312.395827061 Force two-norm initial, final = 0.0300437 4.72223e-05 Force max component initial, final = 0.0249828 2.22503e-05 Final line search alpha, max atom move = 1 2.22503e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4193 | 4.4193 | 4.4193 | 0.0 | 92.76 Neigh | 0.069954 | 0.069954 | 0.069954 | 0.0 | 1.47 Comm | 0.036219 | 0.036219 | 0.036219 | 0.0 | 0.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.01 Other | | 0.2378 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470025 -312.41692 -312.41692 -82.203195 -40.064925 -27.893583 -178.65108 -312.41692 0 470100 -312.41712 -312.41712 0.31634475 0.75780745 -1.1783761 1.3696029 -312.41712 0 470200 -312.41713 -312.41713 1.7517477 2.0325262 1.056815 2.1659017 -312.41713 0 470300 -312.41713 -312.41713 -0.14008737 -0.27312494 -0.058891326 -0.08824584 -312.41713 0 470400 -312.41713 -312.41713 0.19533331 0.095043095 0.10471242 0.38624441 -312.41713 0 470500 -312.41713 -312.41713 0.00019990565 0.0018327514 0.00064451106 -0.0018775455 -312.41713 0 470600 -312.41713 -312.41713 4.7792907e-06 3.3325606e-05 -2.5471132e-06 -1.6440621e-05 -312.41713 0 470700 -312.41713 -312.41713 3.2254072e-07 6.9883591e-07 2.6842561e-08 2.4194368e-07 -312.41713 0 470800 -312.41713 -312.41713 -9.2210368e-10 -4.722464e-09 -1.2564248e-09 3.2125778e-09 -312.41713 0 470834 -312.41713 -312.41713 1.945619e-09 -1.8818531e-09 4.3538806e-09 3.3648294e-09 -312.41713 0 Loop time of 13.5745 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.416923484 -312.417130983 -312.417130983 Force two-norm initial, final = 0.231296 1.07725e-11 Force max component initial, final = 0.217114 5.29061e-12 Final line search alpha, max atom move = 1 5.29061e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.231 | 12.231 | 12.231 | 0.0 | 90.10 Neigh | 0.31016 | 0.31016 | 0.31016 | 0.0 | 2.28 Comm | 0.22501 | 0.22501 | 0.22501 | 0.0 | 1.66 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.16 Other | | 0.7864 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 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 : 470834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470834 -312.45521 -312.45521 -77.217141 94.843431 -44.345444 -282.14941 -312.45521 0 470900 -312.45571 -312.45571 -7.255643 -11.506585 -0.11978014 -10.140563 -312.45571 0 471000 -312.45572 -312.45572 -1.3181168 -0.76716269 -0.21077853 -2.9764091 -312.45572 0 471100 -312.45572 -312.45572 -0.15054349 -0.10651582 -0.14154064 -0.203574 -312.45572 0 471200 -312.45572 -312.45572 -0.0092431961 -0.014984477 0.015922514 -0.028667625 -312.45572 0 471300 -312.45572 -312.45572 0.028957614 0.063883358 0.0067178033 0.016271681 -312.45572 0 471400 -312.45572 -312.45572 0.00011256081 -0.0030025934 0.00023736528 0.0031029105 -312.45572 0 471442 -312.45572 -312.45572 -0.00094976256 -0.00084187973 -0.0020908498 8.3441829e-05 -312.45572 0 Loop time of 10.2901 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.455207648 -312.455721952 -312.455721952 Force two-norm initial, final = 0.375966 2.76485e-06 Force max component initial, final = 0.342853 2.54049e-06 Final line search alpha, max atom move = 1 2.54049e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4418 | 9.4418 | 9.4418 | 0.0 | 91.76 Neigh | 0.19506 | 0.19506 | 0.19506 | 0.0 | 1.90 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 1.49 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.01 Other | | 0.4984 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471442 -312.50816 -312.50816 -67.709677 198.72856 -53.247393 -348.6102 -312.50816 0 471500 -312.50903 -312.50903 1.075713 -1.6829807 13.007597 -8.0974773 -312.50903 0 471600 -312.50906 -312.50906 -1.9329766 2.8904538 -7.0231794 -1.6662041 -312.50906 0 471700 -312.50906 -312.50906 0.39441999 0.93382103 -0.35796478 0.60740373 -312.50906 0 471800 -312.50906 -312.50906 0.025485061 -0.050333825 0.46644545 -0.33965644 -312.50906 0 471900 -312.50906 -312.50906 0.011814902 0.037053359 0.11070675 -0.11231541 -312.50906 0 472000 -312.50906 -312.50906 -0.030150648 -0.046736632 -0.029540332 -0.014174981 -312.50906 0 472079 -312.50906 -312.50906 0.0012586659 0.0018014714 0.0039503944 -0.001975868 -312.50906 0 Loop time of 10.7828 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.508160752 -312.509063436 -312.509063436 Force two-norm initial, final = 0.505993 5.86071e-06 Force max component initial, final = 0.423561 4.79952e-06 Final line search alpha, max atom move = 1 4.79952e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.737 | 9.737 | 9.737 | 0.0 | 90.30 Neigh | 0.28804 | 0.28804 | 0.28804 | 0.0 | 2.67 Comm | 0.13893 | 0.13893 | 0.13893 | 0.0 | 1.29 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.01 Other | | 0.6174 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 472079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472079 -312.57421 -312.57421 -96.839969 200.4048 -57.001802 -433.92291 -312.57421 0 472100 -312.57539 -312.57539 11.207778 13.906388 -37.172745 56.889691 -312.57539 0 472200 -312.57562 -312.57562 -2.8639004 -1.592411 -3.2547125 -3.7445778 -312.57562 0 472300 -312.57563 -312.57563 0.74912917 0.82646566 -0.074257018 1.4951789 -312.57563 0 472400 -312.57563 -312.57563 0.072363822 0.094613102 -0.10859108 0.23106944 -312.57563 0 472500 -312.57563 -312.57563 -0.087211676 -0.1721928 -0.068736833 -0.020705396 -312.57563 0 472600 -312.57563 -312.57563 -0.03994748 -0.044293368 -0.027902431 -0.047646642 -312.57563 0 472615 -312.57563 -312.57563 0.0007493983 0.0093782056 -0.032621248 0.025491237 -312.57563 0 Loop time of 9.27865 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.574205017 -312.57563079 -312.57563079 Force two-norm initial, final = 0.603535 5.45951e-05 Force max component initial, final = 0.527156 3.96265e-05 Final line search alpha, max atom move = 1 3.96265e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3896 | 8.3896 | 8.3896 | 0.0 | 90.42 Neigh | 0.29872 | 0.29872 | 0.29872 | 0.0 | 3.22 Comm | 0.15515 | 0.15515 | 0.15515 | 0.0 | 1.67 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.01 Other | | 0.4339 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 472615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472615 -312.65054 -312.65054 -68.37499 322.56663 -47.070208 -480.6214 -312.65054 0 472700 -312.65234 -312.65234 0.65076921 0.12292521 1.1701942 0.65918818 -312.65234 0 472800 -312.65235 -312.65235 -0.12683396 -1.7637926 2.2667143 -0.8834236 -312.65235 0 472900 -312.65235 -312.65235 -0.010460953 0.015073515 -0.013054797 -0.033401578 -312.65235 0 473000 -312.65235 -312.65235 0.0015261451 0.0029493215 0.00010821608 0.0015208977 -312.65235 0 473100 -312.65235 -312.65235 1.5163757e-08 -1.252048e-07 1.8101556e-07 -1.0319492e-08 -312.65235 0 473200 -312.65235 -312.65235 -1.917164e-08 7.7655011e-09 -4.6220984e-08 -1.9059438e-08 -312.65235 0 473259 -312.65235 -312.65235 2.7628257e-09 2.6317928e-09 3.1989641e-09 2.4577203e-09 -312.65235 0 Loop time of 10.9846 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.65053655 -312.652352566 -312.652352566 Force two-norm initial, final = 0.724895 8.19917e-12 Force max component initial, final = 0.583785 3.88551e-12 Final line search alpha, max atom move = 1 3.88551e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7587 | 9.7587 | 9.7587 | 0.0 | 88.84 Neigh | 0.21757 | 0.21757 | 0.21757 | 0.0 | 1.98 Comm | 0.17186 | 0.17186 | 0.17186 | 0.0 | 1.56 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.01 Other | | 0.835 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 473259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473259 -312.73204 -312.73204 -99.928265 305.93948 -87.423687 -518.30058 -312.73204 0 473300 -312.73408 -312.73408 -10.460519 -17.914085 4.7183092 -18.185782 -312.73408 0 473400 -312.7342 -312.7342 -1.0504584 -2.23217 0.052354673 -0.97156002 -312.7342 0 473500 -312.7342 -312.7342 -0.067610237 -0.072250458 -0.2233087 0.092728444 -312.7342 0 473600 -312.7342 -312.7342 0.027379181 0.17728397 0.10471493 -0.19986136 -312.7342 0 473700 -312.7342 -312.7342 -0.0035376598 0.0018739677 0.011175299 -0.023662246 -312.7342 0 473800 -312.7342 -312.7342 5.6659921e-05 4.1421204e-05 -1.2320791e-05 0.00014087935 -312.7342 0 473900 -312.7342 -312.7342 -1.2214113e-07 1.6523407e-06 -1.0434429e-06 -9.7532116e-07 -312.7342 0 474000 -312.7342 -312.7342 -6.5488229e-08 -8.7906953e-08 -4.1166834e-08 -6.7390901e-08 -312.7342 0 474044 -312.7342 -312.7342 -2.1724789e-08 -5.574252e-08 2.1337953e-08 -3.0769799e-08 -312.7342 0 Loop time of 13.2831 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 = -312.732037978 -312.734200731 -312.734200731 Force two-norm initial, final = 0.760682 8.70812e-11 Force max component initial, final = 0.629475 6.76693e-11 Final line search alpha, max atom move = 1 6.76693e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 91.81 Neigh | 0.36342 | 0.36342 | 0.36342 | 0.0 | 2.74 Comm | 0.19181 | 0.19181 | 0.19181 | 0.0 | 1.44 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.01 Other | | 0.5307 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 474044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474044 -312.8137 -312.8137 -125.22872 276.91757 -106.96165 -545.64207 -312.8137 0 474100 -312.8159 -312.8159 -11.492376 -27.691722 -9.6368243 2.8514184 -312.8159 0 474200 -312.81603 -312.81603 3.0906295 1.018799 2.4071248 5.8459647 -312.81603 0 474300 -312.81604 -312.81604 -0.38373769 -0.80046462 -0.58891597 0.23816751 -312.81604 0 474400 -312.81604 -312.81604 -0.51346548 0.47359334 -1.2997639 -0.7142259 -312.81604 0 474500 -312.81604 -312.81604 0.65596455 0.04493595 0.92727697 0.99568074 -312.81604 0 474600 -312.81604 -312.81604 -0.086508562 -0.12623961 0.001357964 -0.13464404 -312.81604 0 474691 -312.81604 -312.81604 -0.007744564 -0.012085094 -0.024781602 0.013633004 -312.81604 0 Loop time of 11.2715 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.813701971 -312.816035418 -312.816035418 Force two-norm initial, final = 0.776679 5.28907e-05 Force max component initial, final = 0.662573 3.00906e-05 Final line search alpha, max atom move = 1 3.00906e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9078 | 9.9078 | 9.9078 | 0.0 | 87.90 Neigh | 0.58828 | 0.58828 | 0.58828 | 0.0 | 5.22 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 0.91 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.19 Other | | 0.651 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4999 ave 4999 max 4999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474691 -312.89022 -312.89022 -91.066887 292.34979 -89.373226 -476.17722 -312.89022 0 474700 -312.89153 -312.89153 -119.13154 10.48275 -199.9622 -167.91517 -312.89153 0 474800 -312.89215 -312.89215 5.5131443 0.082777764 9.9138064 6.5428488 -312.89215 0 474900 -312.89216 -312.89216 -1.4664684 0.57440449 1.6249306 -6.5987403 -312.89216 0 475000 -312.89216 -312.89216 -0.20501819 -0.43615075 -0.12801736 -0.050886459 -312.89216 0 475054 -312.89216 -312.89216 -0.0027786364 0.0088040586 0.0010244618 -0.01816443 -312.89216 0 Loop time of 6.37253 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.890216305 -312.892162917 -312.892162917 Force two-norm initial, final = 0.707776 3.15936e-05 Force max component initial, final = 0.57811 2.20564e-05 Final line search alpha, max atom move = 1 2.20564e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5455 | 5.5455 | 5.5455 | 0.0 | 87.02 Neigh | 0.39696 | 0.39696 | 0.39696 | 0.0 | 6.23 Comm | 0.1055 | 0.1055 | 0.1055 | 0.0 | 1.66 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.01 Other | | 0.3237 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 475054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475054 -312.95475 -312.95475 -116.99471 207.85186 -83.740462 -475.09554 -312.95475 0 475100 -312.95622 -312.95622 -25.97674 -1.648268 -88.011082 11.729131 -312.95622 0 475200 -312.95634 -312.95634 3.3377586 1.0416094 4.145203 4.8264635 -312.95634 0 475300 -312.95634 -312.95634 -2.1199057 -0.66852101 -4.9575509 -0.73364512 -312.95634 0 475400 -312.95634 -312.95634 -0.74119289 -1.5280196 -1.1688001 0.47324106 -312.95634 0 475500 -312.95634 -312.95634 0.13048717 0.13537594 0.14241984 0.11366572 -312.95634 0 475600 -312.95634 -312.95634 0.04418435 0.056700401 0.063774051 0.012078599 -312.95634 0 475700 -312.95634 -312.95634 0.012453632 0.022332428 0.026729712 -0.011701243 -312.95634 0 475750 -312.95634 -312.95634 -0.0033676331 -0.010625716 -0.014098135 0.014620952 -312.95634 0 Loop time of 11.8567 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.954754117 -312.956341924 -312.956341924 Force two-norm initial, final = 0.654319 3.32425e-05 Force max component initial, final = 0.576715 1.77506e-05 Final line search alpha, max atom move = 1 1.77506e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 89.12 Neigh | 0.31041 | 0.31041 | 0.31041 | 0.0 | 2.62 Comm | 0.2407 | 0.2407 | 0.2407 | 0.0 | 2.03 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.01 Other | | 0.7372 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 475750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475750 -313.00139 -313.00139 -55.614736 184.12735 -70.281069 -280.69049 -313.00139 0 475800 -313.00206 -313.00206 -14.618834 -9.6009476 -10.943643 -23.311912 -313.00206 0 475900 -313.00209 -313.00209 -2.4296211 -1.9047878 -2.584842 -2.7992334 -313.00209 0 476000 -313.00209 -313.00209 -0.57124668 -0.57527757 -0.50982151 -0.62864098 -313.00209 0 476100 -313.00209 -313.00209 0.090387321 0.052620439 0.14959356 0.068947961 -313.00209 0 476200 -313.00209 -313.00209 0.0084293191 -0.0028870945 -0.010753185 0.038928236 -313.00209 0 476300 -313.00209 -313.00209 -0.00796153 0.00035434496 -0.047494166 0.023255231 -313.00209 0 476336 -313.00209 -313.00209 0.0056363226 0.008129497 0.017582735 -0.0088032645 -313.00209 0 Loop time of 10.0256 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.001390943 -313.002091456 -313.002091456 Force two-norm initial, final = 0.428479 2.6051e-05 Force max component initial, final = 0.34067 2.13403e-05 Final line search alpha, max atom move = 1 2.13403e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0119 | 9.0119 | 9.0119 | 0.0 | 89.89 Neigh | 0.23382 | 0.23382 | 0.23382 | 0.0 | 2.33 Comm | 0.19323 | 0.19323 | 0.19323 | 0.0 | 1.93 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.01 Other | | 0.5853 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476336 -313.02263 -313.02263 -65.429683 84.262663 -50.564709 -229.987 -313.02263 0 476400 -313.02291 -313.02291 -7.7640284 -15.833943 -2.3097274 -5.1484148 -313.02291 0 476500 -313.02294 -313.02294 -4.5282048 -7.0300249 -6.922571 0.36798146 -313.02294 0 476600 -313.02295 -313.02295 -1.9566027 -1.737661 -3.2658669 -0.86628013 -313.02295 0 476700 -313.02295 -313.02295 0.73779966 0.068140495 0.55499129 1.5902672 -313.02295 0 476800 -313.02295 -313.02295 0.049237204 0.042750366 0.1608437 -0.055882453 -313.02295 0 476900 -313.02295 -313.02295 0.0011409837 -0.0017874212 0.0042643576 0.0009460147 -313.02295 0 476990 -313.02295 -313.02295 0.00022033609 7.0433018e-05 -0.00027231595 0.00086289121 -313.02295 0 Loop time of 11.2968 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 = -313.022626218 -313.022952597 -313.022952597 Force two-norm initial, final = 0.308453 1.13484e-06 Force max component initial, final = 0.279109 1.04725e-06 Final line search alpha, max atom move = 1 1.04725e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.243 | 10.243 | 10.243 | 0.0 | 90.67 Neigh | 0.44514 | 0.44514 | 0.44514 | 0.0 | 3.94 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 1.19 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.017603 | 0.017603 | 0.017603 | 0.0 | 0.16 Other | | 0.457 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 476990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476990 -313.01525 -313.01525 23.684951 21.384878 0.93534731 48.734628 -313.01525 0 477000 -313.01528 -313.01528 0.0019308843 1.6874544 -2.2344349 0.5527731 -313.01528 0 477100 -313.01529 -313.01529 -0.28556957 -0.23592859 0.25957922 -0.88035934 -313.01529 0 477200 -313.01529 -313.01529 0.14310588 0.0164388 0.52768903 -0.11481018 -313.01529 0 477300 -313.01529 -313.01529 -0.20619456 -1.156396 0.69468523 -0.15687288 -313.01529 0 477400 -313.01529 -313.01529 0.015971028 -0.0025327475 0.035309454 0.015136378 -313.01529 0 477463 -313.01529 -313.01529 -1.3849363e-06 -3.3308941e-05 6.5370124e-06 2.261712e-05 -313.01529 0 Loop time of 7.87861 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.015248454 -313.015290496 -313.015290496 Force two-norm initial, final = 0.0694164 3.42257e-07 Force max component initial, final = 0.0591384 6.36541e-08 Final line search alpha, max atom move = 1 6.36541e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.152 | 7.152 | 7.152 | 0.0 | 90.78 Neigh | 0.052951 | 0.052951 | 0.052951 | 0.0 | 0.67 Comm | 0.13569 | 0.13569 | 0.13569 | 0.0 | 1.72 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.01 Other | | 0.5368 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 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 : 477463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477463 -312.97927 -312.97927 45.303976 -81.532966 -4.2128442 221.65774 -312.97927 0 477500 -312.97965 -312.97965 14.209157 4.5321733 1.4312709 36.664027 -312.97965 0 477600 -312.97968 -312.97968 0.96863884 1.873525 -1.1954662 2.2278576 -312.97968 0 477700 -312.97968 -312.97968 -0.50787506 -0.23043565 -0.57946686 -0.71372268 -312.97968 0 477800 -312.97968 -312.97968 0.074265553 0.0057271123 0.14163182 0.07543773 -312.97968 0 477900 -312.97968 -312.97968 0.00040129176 0.013586417 -0.001473764 -0.010908778 -312.97968 0 478000 -312.97968 -312.97968 -1.6159587e-05 -3.4872238e-05 4.8158636e-06 -1.8422387e-05 -312.97968 0 478100 -312.97968 -312.97968 -1.3104201e-08 -1.4463318e-08 6.4804219e-08 -8.9653506e-08 -312.97968 0 478159 -312.97968 -312.97968 -9.5586035e-09 -9.7352288e-09 -1.7569671e-08 -1.3709111e-09 -312.97968 0 Loop time of 11.8099 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.979269484 -312.979676567 -312.979676567 Force two-norm initial, final = 0.297406 2.76933e-11 Force max component initial, final = 0.268985 2.13221e-11 Final line search alpha, max atom move = 1 2.13221e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 89.01 Neigh | 0.25396 | 0.25396 | 0.25396 | 0.0 | 2.15 Comm | 0.36608 | 0.36608 | 0.36608 | 0.0 | 3.10 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.042207 | 0.042207 | 0.042207 | 0.0 | 0.36 Other | | 0.6359 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 Neighbor list builds = 43 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 : 478159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478159 -312.91866 -312.91866 116.5336 -138.2556 8.1261067 479.7303 -312.91866 0 478200 -312.92 -312.92 -6.4048645 -18.310046 37.695961 -38.600508 -312.92 0 478300 -312.92012 -312.92012 -0.76379265 -1.1759142 -0.2194132 -0.89605053 -312.92012 0 478400 -312.92013 -312.92013 -0.21416091 -0.12102766 -0.21145589 -0.30999919 -312.92013 0 478500 -312.92013 -312.92013 -0.0045878722 -0.011101408 -0.027380144 0.024717935 -312.92013 0 478600 -312.92013 -312.92013 -0.0012549832 -0.0022621906 0.00024551381 -0.0017482729 -312.92013 0 478700 -312.92013 -312.92013 -1.2485845e-06 4.7589381e-07 -1.4792194e-06 -2.7424278e-06 -312.92013 0 478707 -312.92013 -312.92013 3.1309796e-05 3.4576952e-05 -6.503953e-05 0.00012439197 -312.92013 0 Loop time of 9.40482 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 = -312.918663759 -312.920126475 -312.920126475 Force two-norm initial, final = 0.621895 1.79912e-07 Force max component initial, final = 0.582198 1.50941e-07 Final line search alpha, max atom move = 1 1.50941e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.378 | 8.378 | 8.378 | 0.0 | 89.08 Neigh | 0.32493 | 0.32493 | 0.32493 | 0.0 | 3.45 Comm | 0.20384 | 0.20384 | 0.20384 | 0.0 | 2.17 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.01 Other | | 0.4967 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478707 -312.84057 -312.84057 179.70405 -157.52458 60.171644 636.46508 -312.84057 0 478800 -312.84301 -312.84301 -6.800925 -3.5834985 -8.1225711 -8.6967055 -312.84301 0 478900 -312.84304 -312.84304 -0.54611228 -0.26494563 -0.63348839 -0.73990281 -312.84304 0 479000 -312.84304 -312.84304 -0.20948145 -1.3048512 -0.78623066 1.4626375 -312.84304 0 479100 -312.84304 -312.84304 -0.018940672 -0.035853388 0.010509085 -0.031477714 -312.84304 0 479200 -312.84304 -312.84304 0.00035054808 -0.0001710057 5.808472e-05 0.0011645652 -312.84304 0 479300 -312.84304 -312.84304 6.0829247e-06 0.00012489219 -8.0076102e-06 -9.8635805e-05 -312.84304 0 479400 -312.84304 -312.84304 -7.1329841e-06 -1.8162037e-05 9.6200199e-07 -4.1989175e-06 -312.84304 0 479427 -312.84304 -312.84304 2.9027002e-07 4.0773892e-08 -1.8694862e-07 1.0169848e-06 -312.84304 0 Loop time of 12.3164 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.840573817 -312.843040006 -312.843040006 Force two-norm initial, final = 0.820393 2.2486e-09 Force max component initial, final = 0.772536 1.23425e-09 Final line search alpha, max atom move = 1 1.23425e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 89.11 Neigh | 0.31118 | 0.31118 | 0.31118 | 0.0 | 2.53 Comm | 0.16543 | 0.16543 | 0.16543 | 0.0 | 1.34 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.01 Other | | 0.8626 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 479427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479427 -312.75228 -312.75228 139.98043 -243.68429 55.034347 608.59124 -312.75228 0 479500 -312.75496 -312.75496 6.9307102 0.70576284 -5.2232348 25.309602 -312.75496 0 479600 -312.75499 -312.75499 0.39342577 -0.20914503 1.0919792 0.29744311 -312.75499 0 479700 -312.75499 -312.75499 -0.12318978 0.91423836 -1.2283409 -0.055466804 -312.75499 0 479800 -312.75499 -312.75499 -0.041421843 0.12330654 -0.17633547 -0.071236597 -312.75499 0 479900 -312.75499 -312.75499 -0.00066346982 -0.0028494548 0.0005073574 0.00035168793 -312.75499 0 480000 -312.75499 -312.75499 -0.00037890175 0.00029237432 -0.00058771229 -0.00084136729 -312.75499 0 480100 -312.75499 -312.75499 -4.7482606e-05 -4.2588017e-05 -5.8182494e-05 -4.1677307e-05 -312.75499 0 480200 -312.75499 -312.75499 -6.7220365e-08 -5.1782389e-08 -7.465575e-08 -7.5222955e-08 -312.75499 0 480231 -312.75499 -312.75499 1.0560401e-08 1.3755577e-08 -8.8403089e-09 2.6765934e-08 -312.75499 0 Loop time of 13.5122 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.75227712 -312.754993213 -312.754993213 Force two-norm initial, final = 0.824961 4.47208e-11 Force max component initial, final = 0.73889 3.24915e-11 Final line search alpha, max atom move = 1 3.24915e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.382 | 12.382 | 12.382 | 0.0 | 91.63 Neigh | 0.16183 | 0.16183 | 0.16183 | 0.0 | 1.20 Comm | 0.28612 | 0.28612 | 0.28612 | 0.0 | 2.12 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 0.6807 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 480231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480231 -312.70822 -312.70822 57.528924 -9.5423648 -119.18915 301.31829 -312.70822 0 480300 -312.70892 -312.70892 4.4013246 -9.407174 21.142577 1.4685707 -312.70892 0 480400 -312.70893 -312.70893 -1.0770867 0.1973276 -1.4296256 -1.9989621 -312.70893 0 480500 -312.70893 -312.70893 -0.051271354 -0.026349709 0.089399171 -0.21686353 -312.70893 0 480600 -312.70893 -312.70893 0.010071887 0.016205554 -0.038784969 0.052795076 -312.70893 0 480700 -312.70893 -312.70893 9.2824827e-06 -1.4217506e-05 -0.00010680623 0.00014887118 -312.70893 0 480727 -312.70893 -312.70893 3.0608127e-05 3.3367745e-05 3.0314199e-05 2.8142438e-05 -312.70893 0 Loop time of 8.34907 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.708216184 -312.7089276 -312.7089276 Force two-norm initial, final = 0.408223 6.97951e-08 Force max component initial, final = 0.365905 4.05237e-08 Final line search alpha, max atom move = 1 4.05237e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4556 | 7.4556 | 7.4556 | 0.0 | 89.30 Neigh | 0.13987 | 0.13987 | 0.13987 | 0.0 | 1.68 Comm | 0.21596 | 0.21596 | 0.21596 | 0.0 | 2.59 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.01 Other | | 0.5365 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480727 -312.60636 -312.60636 129.43536 -306.02296 31.474934 662.8541 -312.60636 0 480800 -312.60954 -312.60954 1.7136959 1.8015651 2.1991499 1.1403727 -312.60954 0 480900 -312.6096 -312.6096 0.16721261 -1.0590642 0.16778553 1.3929165 -312.6096 0 481000 -312.6096 -312.6096 -0.45587176 0.2282686 1.6112277 -3.2071116 -312.6096 0 481100 -312.6096 -312.6096 -0.00041033862 -0.02166789 0.01142058 0.009016294 -312.6096 0 481200 -312.6096 -312.6096 0.0065317305 0.0083118048 0.0082609736 0.003022413 -312.6096 0 481248 -312.6096 -312.6096 0.00056996153 0.00057009044 0.00039009838 0.00074969577 -312.6096 0 Loop time of 8.87619 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.606361673 -312.60959798 -312.60959798 Force two-norm initial, final = 0.916976 2.93084e-06 Force max component initial, final = 0.805008 9.1031e-07 Final line search alpha, max atom move = 1 9.1031e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8741 | 7.8741 | 7.8741 | 0.0 | 88.71 Neigh | 0.28512 | 0.28512 | 0.28512 | 0.0 | 3.21 Comm | 0.16191 | 0.16191 | 0.16191 | 0.0 | 1.82 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.021456 | 0.021456 | 0.021456 | 0.0 | 0.24 Other | | 0.5334 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 481248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481248 -312.50929 -312.50929 155.44251 -255.20003 38.38186 683.1457 -312.50929 0 481300 -312.51237 -312.51237 10.406249 20.842974 54.059209 -43.683437 -312.51237 0 481400 -312.51252 -312.51252 -0.062697918 0.054188955 -3.6773816 3.4350989 -312.51252 0 481500 -312.51253 -312.51253 1.162373 0.35587272 1.6857344 1.4455119 -312.51253 0 481600 -312.51253 -312.51253 -0.068648593 0.043640687 -0.0069464725 -0.24263999 -312.51253 0 481700 -312.51253 -312.51253 0.12612827 0.13538625 0.12782722 0.11517132 -312.51253 0 481800 -312.51253 -312.51253 0.0043309297 -0.010878911 -0.038092822 0.061964522 -312.51253 0 481900 -312.51253 -312.51253 0.0028407047 0.0003558755 0.011533337 -0.0033670987 -312.51253 0 482000 -312.51253 -312.51253 0.00030940663 0.019832475 -0.021077307 0.0021730523 -312.51253 0 482100 -312.51253 -312.51253 3.2320609e-07 2.1538817e-05 2.6410022e-06 -2.3210201e-05 -312.51253 0 482200 -312.51253 -312.51253 -1.2187064e-06 -1.0347164e-06 -1.2046535e-06 -1.4167493e-06 -312.51253 0 482261 -312.51253 -312.51253 -1.0860625e-08 -7.0384433e-09 -1.765175e-08 -7.8916799e-09 -312.51253 0 Loop time of 17.194 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.509288495 -312.512529903 -312.512529903 Force two-norm initial, final = 0.915679 3.0403e-11 Force max component initial, final = 0.829818 2.14454e-11 Final line search alpha, max atom move = 1 2.14454e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.491 | 15.491 | 15.491 | 0.0 | 90.09 Neigh | 0.35997 | 0.35997 | 0.35997 | 0.0 | 2.09 Comm | 0.38557 | 0.38557 | 0.38557 | 0.0 | 2.24 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0020578 | 0.0020578 | 0.0020578 | 0.0 | 0.01 Other | | 0.9555 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 91 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 : 482261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482261 -312.42165 -312.42165 184.19396 -219.17891 39.056227 732.70455 -312.42165 0 482300 -312.42452 -312.42452 4.4319246 -3.4801883 17.11022 -0.33425771 -312.42452 0 482400 -312.42473 -312.42473 -2.7828557 -3.8322681 2.5235707 -7.0398698 -312.42473 0 482500 -312.42473 -312.42473 3.1533914 5.2135894 2.8625702 1.3840148 -312.42473 0 482600 -312.42473 -312.42473 -0.80192327 -1.8192094 -0.69975213 0.11319177 -312.42473 0 482700 -312.42473 -312.42473 -0.11836213 -0.16227912 -0.34688494 0.15407765 -312.42473 0 482800 -312.42473 -312.42473 0.10485073 0.088872198 0.026386072 0.19929392 -312.42473 0 482900 -312.42473 -312.42473 -0.11817956 -0.10243297 -0.15006924 -0.10203646 -312.42473 0 483000 -312.42473 -312.42473 -0.048853557 -0.24629595 0.19410345 -0.094368174 -312.42473 0 483039 -312.42473 -312.42473 -0.0072256546 -0.016254139 -0.033736355 0.02831353 -312.42473 0 Loop time of 13.2964 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.421645427 -312.424731434 -312.424731434 Force two-norm initial, final = 0.954304 6.85577e-05 Force max component initial, final = 0.890265 4.10006e-05 Final line search alpha, max atom move = 1 4.10006e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.849 | 11.849 | 11.849 | 0.0 | 89.11 Neigh | 0.48248 | 0.48248 | 0.48248 | 0.0 | 3.63 Comm | 0.22645 | 0.22645 | 0.22645 | 0.0 | 1.70 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.02185 | 0.02185 | 0.02185 | 0.0 | 0.16 Other | | 0.7168 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483039 -312.34757 -312.34757 126.49594 -209.05072 37.199266 551.33928 -312.34757 0 483100 -312.34963 -312.34963 5.0415036 29.492518 10.382935 -24.750942 -312.34963 0 483200 -312.34969 -312.34969 -1.7630977 -3.9020879 -5.4028934 4.0156883 -312.34969 0 483300 -312.34969 -312.34969 0.65991296 0.14667674 0.28344032 1.5496218 -312.34969 0 483400 -312.34969 -312.34969 0.11913144 0.13324163 0.12959834 0.094554352 -312.34969 0 483500 -312.34969 -312.34969 0.01646443 -0.045820408 -0.044455008 0.13966871 -312.34969 0 483600 -312.34969 -312.34969 -0.027644569 -0.079450052 -0.040285889 0.036802234 -312.34969 0 483650 -312.34969 -312.34969 0.010811205 0.016733836 0.011314218 0.0043855601 -312.34969 0 Loop time of 10.3795 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.347570637 -312.349694703 -312.349694703 Force two-norm initial, final = 0.739623 3.2468e-05 Force max component initial, final = 0.670113 2.03469e-05 Final line search alpha, max atom move = 1 2.03469e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2893 | 9.2893 | 9.2893 | 0.0 | 89.50 Neigh | 0.27701 | 0.27701 | 0.27701 | 0.0 | 2.67 Comm | 0.24368 | 0.24368 | 0.24368 | 0.0 | 2.35 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.21 Other | | 0.5476 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483650 -312.28855 -312.28855 65.68274 -205.45926 -3.7011633 406.20865 -312.28855 0 483700 -312.28968 -312.28968 3.5732985 4.2544628 3.8392583 2.6261745 -312.28968 0 483800 -312.28971 -312.28971 0.34385809 0.57890823 1.5955169 -1.1428508 -312.28971 0 483900 -312.28971 -312.28971 0.25593077 0.83717435 0.33091618 -0.40029821 -312.28971 0 484000 -312.28971 -312.28971 -0.0046660911 0.14967073 -0.044333452 -0.11933555 -312.28971 0 484100 -312.28971 -312.28971 -7.3484379e-06 -1.3338407e-06 -8.6836736e-06 -1.2027799e-05 -312.28971 0 484166 -312.28971 -312.28971 -1.7042408e-07 -4.5053823e-07 -1.6915463e-06 1.6308122e-06 -312.28971 0 Loop time of 8.77258 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.288548124 -312.289712344 -312.289712344 Force two-norm initial, final = 0.570661 7.15058e-09 Force max component initial, final = 0.493836 2.05661e-09 Final line search alpha, max atom move = 1 2.05661e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7854 | 7.7854 | 7.7854 | 0.0 | 88.75 Neigh | 0.26484 | 0.26484 | 0.26484 | 0.0 | 3.02 Comm | 0.17713 | 0.17713 | 0.17713 | 0.0 | 2.02 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.01 Other | | 0.544 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 484166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484166 -312.24568 -312.24568 30.337287 -194.90788 19.662039 266.2577 -312.24568 0 484200 -312.24622 -312.24622 9.7000137 -19.143889 26.273987 21.969944 -312.24622 0 484300 -312.24625 -312.24625 0.2226535 -0.072012966 -0.17692054 0.91689401 -312.24625 0 484400 -312.24625 -312.24625 -1.6932984 -1.3013948 -1.1129587 -2.6655415 -312.24625 0 484500 -312.24625 -312.24625 -0.22809873 -0.35004 -0.39189819 0.057641988 -312.24625 0 484600 -312.24625 -312.24625 0.34153023 0.46429831 0.39881673 0.16147566 -312.24625 0 484700 -312.24625 -312.24625 -0.01387135 -0.061047057 -0.15785731 0.17729032 -312.24625 0 484800 -312.24625 -312.24625 -0.20830163 -0.20676165 -0.036651687 -0.38149155 -312.24625 0 484900 -312.24625 -312.24625 0.049621629 -0.20331547 0.26061881 0.091561553 -312.24625 0 485000 -312.24625 -312.24625 -2.9022385e-05 -0.005149547 0.0014096075 0.0036528723 -312.24625 0 485100 -312.24625 -312.24625 -2.1852194e-05 -1.165235e-05 -2.1235285e-05 -3.2668947e-05 -312.24625 0 485200 -312.24625 -312.24625 8.515194e-09 2.7929576e-08 -2.5608097e-08 2.3224102e-08 -312.24625 0 485300 -312.24625 -312.24625 -4.7257473e-09 6.0862885e-08 -3.02701e-08 -4.4770027e-08 -312.24625 0 485400 -312.24625 -312.24625 -1.4629391e-09 -1.1937233e-08 -6.7169521e-09 1.4265368e-08 -312.24625 0 485491 -312.24625 -312.24625 -3.0816053e-09 -3.5722745e-09 -1.507359e-09 -4.1651825e-09 -312.24625 0 Loop time of 21.8983 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.245678983 -312.246253147 -312.246253147 Force two-norm initial, final = 0.414018 7.3546e-12 Force max component initial, final = 0.323733 5.06387e-12 Final line search alpha, max atom move = 1 5.06387e-12 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.97 | 19.97 | 19.97 | 0.0 | 91.19 Neigh | 0.14326 | 0.14326 | 0.14326 | 0.0 | 0.65 Comm | 0.53231 | 0.53231 | 0.53231 | 0.0 | 2.43 Output | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.09 Modify | 0.023104 | 0.023104 | 0.023104 | 0.0 | 0.11 Other | | 1.209 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485491 -312.22044 -312.22044 6.7703978 -68.504849 6.6812083 82.134834 -312.22044 0 485500 -312.2206 -312.2206 1.8752656 31.326771 -34.89239 9.1914159 -312.2206 0 485600 -312.22063 -312.22063 1.7289414 1.0911231 2.9605986 1.1351026 -312.22063 0 485700 -312.22063 -312.22063 0.047886041 0.15980612 0.14011824 -0.15626624 -312.22063 0 485800 -312.22063 -312.22063 0.089752152 -0.027116232 -0.14043481 0.4368075 -312.22063 0 485900 -312.22063 -312.22063 -0.013767994 -0.014011181 -0.016844279 -0.010448524 -312.22063 0 486000 -312.22063 -312.22063 -9.0241476e-05 -5.0707834e-05 -8.0278559e-05 -0.00013973804 -312.22063 0 486100 -312.22063 -312.22063 -1.4062355e-06 2.3852972e-06 -3.4114762e-06 -3.1925276e-06 -312.22063 0 486200 -312.22063 -312.22063 -1.343616e-08 -1.6288978e-08 -1.2342849e-08 -1.1676654e-08 -312.22063 0 486236 -312.22063 -312.22063 9.9514184e-09 -1.1534649e-07 2.2086413e-08 1.2311433e-07 -312.22063 0 Loop time of 12.3355 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.22044372 -312.220634799 -312.220634799 Force two-norm initial, final = 0.142313 2.09648e-10 Force max component initial, final = 0.0998709 1.49697e-10 Final line search alpha, max atom move = 1 1.49697e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.329 | 11.329 | 11.329 | 0.0 | 91.84 Neigh | 0.17025 | 0.17025 | 0.17025 | 0.0 | 1.38 Comm | 0.25669 | 0.25669 | 0.25669 | 0.0 | 2.08 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.01 Other | | 0.5773 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486236 -312.21367 -312.21367 -17.845935 -29.684509 -1.1934546 -22.659841 -312.21367 0 486300 -312.21372 -312.21372 3.0866614 -0.30367712 0.57798758 8.9856736 -312.21372 0 486400 -312.21372 -312.21372 0.55608802 1.3205508 1.7966883 -1.448975 -312.21372 0 486500 -312.21372 -312.21372 -0.74421381 -2.146317 -0.58800024 0.50167585 -312.21372 0 486600 -312.21373 -312.21373 0.020804468 -0.013162352 0.04876302 0.026812735 -312.21373 0 486700 -312.21373 -312.21373 -0.46905623 -0.36324389 -0.34673914 -0.69718567 -312.21373 0 486800 -312.21373 -312.21373 0.091419769 0.17440576 0.099161632 0.00069191646 -312.21373 0 486900 -312.21373 -312.21373 -0.0077214783 -0.083191779 -0.010526909 0.070554253 -312.21373 0 487000 -312.21373 -312.21373 -0.059238626 -0.023615409 -0.061630851 -0.092469619 -312.21373 0 487100 -312.21373 -312.21373 -0.00012267073 -0.0014099941 0.0016107254 -0.00056874342 -312.21373 0 487200 -312.21373 -312.21373 -2.9437042e-05 -2.0776763e-05 -3.3434476e-05 -3.4099887e-05 -312.21373 0 487300 -312.21373 -312.21373 -4.2607674e-09 -2.028348e-07 1.0709596e-07 8.295653e-08 -312.21373 0 487395 -312.21373 -312.21373 -2.5837852e-09 -9.6154223e-09 -7.739284e-09 9.6033505e-09 -312.21373 0 Loop time of 19.2734 on 1 procs for 1159 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.213670706 -312.213725316 -312.213725316 Force two-norm initial, final = 0.0499947 2.26043e-11 Force max component initial, final = 0.0360966 1.16922e-11 Final line search alpha, max atom move = 1 1.16922e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.59 | 17.59 | 17.59 | 0.0 | 91.26 Neigh | 0.15725 | 0.15725 | 0.15725 | 0.0 | 0.82 Comm | 0.35671 | 0.35671 | 0.35671 | 0.0 | 1.85 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.01 Other | | 1.167 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 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 : 487395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487395 -312.22546 -312.22546 -109.30681 -55.210744 -51.425706 -221.28397 -312.22546 0 487400 -312.22556 -312.22556 -4.4080847 10.254616 -7.8144388 -15.664431 -312.22556 0 487500 -312.22565 -312.22565 6.3421798 2.3375145 3.5179964 13.171028 -312.22565 0 487600 -312.22565 -312.22565 0.34605419 0.76807731 -1.5286262 1.7987115 -312.22565 0 487700 -312.22565 -312.22565 0.27599694 0.63322013 -0.03551909 0.23028979 -312.22565 0 487800 -312.22565 -312.22565 -0.0086858528 0.34251343 -0.18624955 -0.18232144 -312.22565 0 487900 -312.22565 -312.22565 -0.0050643838 -0.01118993 -0.0029975539 -0.0010056674 -312.22565 0 487920 -312.22565 -312.22565 0.00090032334 0.0029499104 0.0012868661 -0.0015358064 -312.22565 0 Loop time of 9.05445 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 = -312.225462891 -312.225652656 -312.225652656 Force two-norm initial, final = 0.287452 6.93627e-06 Force max component initial, final = 0.269072 3.58652e-06 Final line search alpha, max atom move = 1 3.58652e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9314 | 7.9314 | 7.9314 | 0.0 | 87.60 Neigh | 0.49845 | 0.49845 | 0.49845 | 0.0 | 5.51 Comm | 0.13473 | 0.13473 | 0.13473 | 0.0 | 1.49 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Other | | 0.4885 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 74 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 : 487920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487920 -312.25711 -312.25711 -122.65595 6.266278 -57.964768 -316.26936 -312.25711 0 488000 -312.25761 -312.25761 -0.36498942 -1.0463273 0.93923042 -0.9878714 -312.25761 0 488100 -312.25762 -312.25762 2.5388957 4.2927656 0.98274097 2.3411806 -312.25762 0 488200 -312.25762 -312.25762 -0.11021398 0.19521139 -0.26436031 -0.26149302 -312.25762 0 488300 -312.25762 -312.25762 -0.32704352 -0.41710596 -0.32455922 -0.23946538 -312.25762 0 488400 -312.25762 -312.25762 -0.0002525437 5.8415548e-05 -9.8407808e-05 -0.00071763884 -312.25762 0 488439 -312.25762 -312.25762 0.00024697831 0.00015305104 0.00029956229 0.00028832161 -312.25762 0 Loop time of 8.88303 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.257107537 -312.257620927 -312.257620927 Force two-norm initial, final = 0.398823 1.01451e-06 Force max component initial, final = 0.38451 3.64143e-07 Final line search alpha, max atom move = 1 3.64143e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0023 | 8.0023 | 8.0023 | 0.0 | 90.09 Neigh | 0.29151 | 0.29151 | 0.29151 | 0.0 | 3.28 Comm | 0.3082 | 0.3082 | 0.3082 | 0.0 | 3.47 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.01 Other | | 0.2798 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488439 -312.30663 -312.30663 -51.26451 177.48234 -4.5057823 -326.77008 -312.30663 0 488500 -312.30736 -312.30736 -21.467213 6.8831286 -24.377628 -46.90714 -312.30736 0 488600 -312.30738 -312.30738 -0.64774114 -0.34498171 -0.40745258 -1.1907891 -312.30738 0 488700 -312.30738 -312.30738 -0.051390446 -0.46871727 0.058253487 0.25629245 -312.30738 0 488800 -312.30738 -312.30738 -0.0082587353 0.057276723 0.050246742 -0.13229967 -312.30738 0 488900 -312.30738 -312.30738 -0.0023246004 0.010730276 -0.0036862242 -0.014017853 -312.30738 0 489000 -312.30738 -312.30738 -1.4762772e-05 -3.1406443e-05 9.0890953e-06 -2.1970967e-05 -312.30738 0 489100 -312.30738 -312.30738 -1.863e-06 -2.260054e-06 -1.8864477e-06 -1.4424983e-06 -312.30738 0 489155 -312.30738 -312.30738 1.324986e-07 3.0482421e-07 -1.3079701e-08 1.057513e-07 -312.30738 0 Loop time of 12.0122 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.306628341 -312.307381682 -312.307381682 Force two-norm initial, final = 0.465101 3.97709e-10 Force max component initial, final = 0.397202 3.70443e-10 Final line search alpha, max atom move = 1 3.70443e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 90.99 Neigh | 0.21081 | 0.21081 | 0.21081 | 0.0 | 1.75 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 1.16 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.01 Other | | 0.7307 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 50 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 : 489155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489155 -312.37232 -312.37232 -98.622767 160.3853 -17.724879 -438.52872 -312.37232 0 489200 -312.3736 -312.3736 7.5123311 12.798242 17.856042 -8.1172912 -312.3736 0 489300 -312.3737 -312.3737 -0.5852362 3.8466961 -2.2314693 -3.3709354 -312.3737 0 489400 -312.3737 -312.3737 0.50908869 0.65809834 0.24124629 0.62792144 -312.3737 0 489500 -312.3737 -312.3737 -0.017391449 0.021698746 -0.13263735 0.05876426 -312.3737 0 489600 -312.3737 -312.3737 -0.00011717251 -0.00075653767 -0.0013518649 0.001756885 -312.3737 0 489627 -312.3737 -312.3737 0.0036515386 0.0018491884 0.0049128758 0.0041925517 -312.3737 0 Loop time of 8.04511 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.372322495 -312.373702624 -312.373702624 Force two-norm initial, final = 0.58702 8.20564e-06 Force max component initial, final = 0.532998 5.9705e-06 Final line search alpha, max atom move = 1 5.9705e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1764 | 7.1764 | 7.1764 | 0.0 | 89.20 Neigh | 0.33505 | 0.33505 | 0.33505 | 0.0 | 4.16 Comm | 0.20844 | 0.20844 | 0.20844 | 0.0 | 2.59 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.01 Other | | 0.3241 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489627 -312.45192 -312.45192 -101.58371 248.61661 -33.534296 -519.83344 -312.45192 0 489700 -312.45389 -312.45389 -9.0035157 -27.229218 0.85500908 -0.63633868 -312.45389 0 489800 -312.45392 -312.45392 0.10486927 0.13829476 -0.046130568 0.22244361 -312.45392 0 489900 -312.45392 -312.45392 -0.076515881 0.074156285 -0.34788324 0.044179309 -312.45392 0 490000 -312.45392 -312.45392 0.000301998 -0.0049792531 0.00048886464 0.0053963825 -312.45392 0 490100 -312.45392 -312.45392 4.5798569e-05 0.00019001561 0.00010246459 -0.00015508449 -312.45392 0 490200 -312.45392 -312.45392 -1.7449774e-08 5.8644319e-07 -9.0494327e-07 2.6615075e-07 -312.45392 0 490243 -312.45392 -312.45392 1.362244e-08 -8.3901846e-08 1.0037768e-07 2.439149e-08 -312.45392 0 Loop time of 10.3162 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.451919063 -312.45391766 -312.45391766 Force two-norm initial, final = 0.723515 1.645e-10 Force max component initial, final = 0.631712 1.21969e-10 Final line search alpha, max atom move = 1 1.21969e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3625 | 9.3625 | 9.3625 | 0.0 | 90.76 Neigh | 0.24779 | 0.24779 | 0.24779 | 0.0 | 2.40 Comm | 0.11698 | 0.11698 | 0.11698 | 0.0 | 1.13 Output | 0.016509 | 0.016509 | 0.016509 | 0.0 | 0.16 Modify | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.21 Other | | 0.5509 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490243 -312.54156 -312.54156 -112.0823 279.30361 -33.765476 -581.78504 -312.54156 0 490300 -312.54403 -312.54403 -28.450571 -21.969166 -35.888534 -27.494013 -312.54403 0 490400 -312.54413 -312.54413 1.1726318 2.8115933 1.5966666 -0.8903644 -312.54413 0 490500 -312.54413 -312.54413 0.35841813 2.0210448 -0.15693304 -0.78885736 -312.54413 0 490600 -312.54413 -312.54413 0.0034799106 -0.042239382 0.021835427 0.030843687 -312.54413 0 490700 -312.54413 -312.54413 0.00042939959 0.005697551 0.00020372128 -0.0046130735 -312.54413 0 490751 -312.54413 -312.54413 -0.00048970427 0.0022815346 0.00088987747 -0.0046405249 -312.54413 0 Loop time of 8.76887 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.541557816 -312.544130443 -312.544130443 Force two-norm initial, final = 0.810353 6.48606e-06 Force max component initial, final = 0.706872 5.63908e-06 Final line search alpha, max atom move = 1 5.63908e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6024 | 7.6024 | 7.6024 | 0.0 | 86.70 Neigh | 0.40218 | 0.40218 | 0.40218 | 0.0 | 4.59 Comm | 0.19878 | 0.19878 | 0.19878 | 0.0 | 2.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.01 Other | | 0.5644 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 490751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490751 -312.63759 -312.63759 -91.248738 324.87582 -13.231748 -585.39029 -312.63759 0 490800 -312.64028 -312.64028 -0.63952371 -1.5058161 -2.7409253 2.3281702 -312.64028 0 490900 -312.64041 -312.64041 2.5381354 2.1871535 2.0320606 3.395192 -312.64041 0 491000 -312.64041 -312.64041 -2.0182552 -2.0731337 -2.5440309 -1.4376011 -312.64041 0 491100 -312.64041 -312.64041 -0.15709664 -0.11613969 -0.084588979 -0.27056125 -312.64041 0 491200 -312.64041 -312.64041 -0.001159595 0.0039215037 0.0022523391 -0.0096526278 -312.64041 0 491300 -312.64041 -312.64041 -0.0011881192 -0.0016122713 0.00075082172 -0.002702908 -312.64041 0 491302 -312.64041 -312.64041 -2.9089169e-05 0.00040029369 -0.00027131809 -0.00021624311 -312.64041 0 Loop time of 9.28154 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.637594128 -312.640412303 -312.640412303 Force two-norm initial, final = 0.840482 9.20033e-07 Force max component initial, final = 0.711115 4.86049e-07 Final line search alpha, max atom move = 1 4.86049e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3545 | 8.3545 | 8.3545 | 0.0 | 90.01 Neigh | 0.2352 | 0.2352 | 0.2352 | 0.0 | 2.53 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 1.40 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.021317 | 0.021317 | 0.021317 | 0.0 | 0.23 Other | | 0.5406 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 491302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491302 -312.73474 -312.73474 -91.076927 319.59936 -6.8180572 -586.01209 -312.73474 0 491400 -312.7376 -312.7376 -3.6667796 -10.402483 2.2613192 -2.8591746 -312.7376 0 491500 -312.73764 -312.73764 -1.8150169 0.80443198 -5.1345535 -1.1149292 -312.73764 0 491600 -312.73764 -312.73764 0.77836539 0.53747291 1.6212839 0.17633935 -312.73764 0 491700 -312.73764 -312.73764 0.096274573 0.088195119 0.073110715 0.12751789 -312.73764 0 491800 -312.73764 -312.73764 0.10266825 0.297381 0.057718037 -0.047094275 -312.73764 0 491829 -312.73764 -312.73764 -0.0021635208 -0.0037034292 -0.0057073996 0.0029202663 -312.73764 0 Loop time of 9.46482 on 1 procs for 527 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 = -312.734735055 -312.737641568 -312.737641568 Force two-norm initial, final = 0.838428 1.35319e-05 Force max component initial, final = 0.711756 6.93159e-06 Final line search alpha, max atom move = 1 6.93159e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2986 | 8.2986 | 8.2986 | 0.0 | 87.68 Neigh | 0.44118 | 0.44118 | 0.44118 | 0.0 | 4.66 Comm | 0.1771 | 0.1771 | 0.1771 | 0.0 | 1.87 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.01 Other | | 0.5466 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491829 -312.82749 -312.82749 -125.09356 236.59533 -4.2750578 -607.60097 -312.82749 0 491900 -312.83034 -312.83034 -3.3059074 0.2085942 -6.8734489 -3.2528674 -312.83034 0 492000 -312.83042 -312.83042 -0.90204613 -1.2127983 0.2266873 -1.7200273 -312.83042 0 492100 -312.83042 -312.83042 0.74175004 -1.0143572 0.61766271 2.6219446 -312.83042 0 492200 -312.83042 -312.83042 -0.74861718 -1.0213997 0.55199231 -1.7764441 -312.83042 0 492300 -312.83042 -312.83042 -0.29962519 0.028831954 -0.52931848 -0.39838906 -312.83042 0 492400 -312.83042 -312.83042 -0.078053938 -0.13468606 -0.041142789 -0.058332963 -312.83042 0 492500 -312.83042 -312.83042 -0.038861943 -0.05229285 -0.026378694 -0.037914283 -312.83042 0 492600 -312.83042 -312.83042 -0.01544736 -0.04635924 -0.072130959 0.072148118 -312.83042 0 492700 -312.83042 -312.83042 2.7035404e-06 1.8339217e-07 2.8689406e-05 -2.0762177e-05 -312.83042 0 492800 -312.83042 -312.83042 3.8919201e-07 3.3682023e-07 2.2433403e-07 6.0642177e-07 -312.83042 0 492886 -312.83042 -312.83042 1.6516555e-08 -5.9295939e-09 5.0045789e-08 5.4334703e-09 -312.83042 0 Loop time of 18.9269 on 1 procs for 1057 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 = -312.827490483 -312.830423471 -312.830423471 Force two-norm initial, final = 0.81835 6.36145e-11 Force max component initial, final = 0.737861 6.07671e-11 Final line search alpha, max atom move = 1 6.07671e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.933 | 16.933 | 16.933 | 0.0 | 89.47 Neigh | 0.57325 | 0.57325 | 0.57325 | 0.0 | 3.03 Comm | 0.36915 | 0.36915 | 0.36915 | 0.0 | 1.95 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.034756 | 0.034756 | 0.034756 | 0.0 | 0.18 Other | | 1.016 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492886 -312.90963 -312.90963 -138.14851 156.58608 27.914561 -598.94617 -312.90963 0 492900 -312.91145 -312.91145 113.45913 175.78486 48.463697 116.12885 -312.91145 0 493000 -312.91214 -312.91214 -22.719087 -39.589306 -6.468452 -22.099503 -312.91214 0 493100 -312.9122 -312.9122 -1.4229916 -1.3767251 -4.0524542 1.1602046 -312.9122 0 493200 -312.9122 -312.9122 0.54216094 0.95819141 1.5741817 -0.90589032 -312.9122 0 493300 -312.9122 -312.9122 1.3134107 1.6465662 0.7230401 1.5706258 -312.9122 0 493400 -312.9122 -312.9122 -0.0032262155 -0.013041983 -0.018196903 0.021560239 -312.9122 0 493500 -312.9122 -312.9122 0.00023101201 0.00014026374 0.00025937703 0.00029339527 -312.9122 0 493581 -312.9122 -312.9122 -5.6830465e-05 -6.3853073e-05 -3.7402715e-05 -6.9235607e-05 -312.9122 0 Loop time of 12.7607 on 1 procs for 695 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 = -312.909628459 -312.912201845 -312.912201845 Force two-norm initial, final = 0.774987 1.23218e-07 Force max component initial, final = 0.727195 8.40755e-08 Final line search alpha, max atom move = 1 8.40755e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 89.27 Neigh | 0.53481 | 0.53481 | 0.53481 | 0.0 | 4.19 Comm | 0.1831 | 0.1831 | 0.1831 | 0.0 | 1.43 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.01 Other | | 0.6494 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 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 : 493581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493581 -312.975 -312.975 -104.59566 105.47532 -18.13928 -401.12302 -312.975 0 493600 -312.97609 -312.97609 -58.948964 -81.418506 -75.138922 -20.289463 -312.97609 0 493700 -312.97636 -312.97636 -13.434984 -16.834647 -25.324751 1.8544459 -312.97636 0 493800 -312.97637 -312.97637 -0.01390186 0.0066641103 -0.036787761 -0.011581929 -312.97637 0 493900 -312.97637 -312.97637 -0.20823425 -0.62453128 -0.13428746 0.13411601 -312.97637 0 494000 -312.97637 -312.97637 -0.10840779 -0.010343019 -0.17818292 -0.13669742 -312.97637 0 494100 -312.97637 -312.97637 -0.082675615 -0.091113163 -0.091270024 -0.065643657 -312.97637 0 494200 -312.97637 -312.97637 -0.0061142918 -0.064835324 0.027324753 0.019167696 -312.97637 0 494300 -312.97637 -312.97637 -0.0047108459 0.0041182593 0.013385682 -0.031636479 -312.97637 0 494380 -312.97637 -312.97637 0.0012525125 -0.0012784059 -0.011007802 0.016043745 -312.97637 0 Loop time of 14.3564 on 1 procs for 799 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 = -312.9750047 -312.976372115 -312.976372115 Force two-norm initial, final = 0.524202 2.37333e-05 Force max component initial, final = 0.486904 1.94767e-05 Final line search alpha, max atom move = 1 1.94767e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.826 | 12.826 | 12.826 | 0.0 | 89.34 Neigh | 0.32236 | 0.32236 | 0.32236 | 0.0 | 2.25 Comm | 0.49875 | 0.49875 | 0.49875 | 0.0 | 3.47 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.022098 | 0.022098 | 0.022098 | 0.0 | 0.15 Other | | 0.687 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25253 Ave neighs/atom = 217.698 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494380 -313.01624 -313.01624 -103.28578 29.167499 11.937899 -350.96273 -313.01624 0 494400 -313.01684 -313.01684 -38.63663 -109.1116 3.4882023 -10.286497 -313.01684 0 494500 -313.01702 -313.01702 -0.35230049 -0.43451114 -0.4061696 -0.21622072 -313.01702 0 494600 -313.01703 -313.01703 1.3442931 2.1331401 -1.7188571 3.6185965 -313.01703 0 494700 -313.01703 -313.01703 0.089952638 0.47163096 -0.053528761 -0.14824428 -313.01703 0 494800 -313.01703 -313.01703 -0.0073714608 0.025208717 0.20470224 -0.25202534 -313.01703 0 494900 -313.01703 -313.01703 -0.01110174 -0.0023611441 -0.0032733506 -0.027670726 -313.01703 0 495000 -313.01703 -313.01703 -0.0025394755 -0.0020358844 -0.0029070321 -0.00267551 -313.01703 0 495100 -313.01703 -313.01703 -1.0371505e-05 -0.0001292072 1.4646478e-05 8.3446205e-05 -313.01703 0 495193 -313.01703 -313.01703 -1.1938823e-08 -5.0577695e-09 -9.4632421e-09 -2.1295456e-08 -313.01703 0 Loop time of 14.3974 on 1 procs for 813 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 = -313.016239125 -313.017027549 -313.017027549 Force two-norm initial, final = 0.438481 4.03526e-11 Force max component initial, final = 0.425952 2.58476e-11 Final line search alpha, max atom move = 1 2.58476e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.119 | 13.119 | 13.119 | 0.0 | 91.12 Neigh | 0.33805 | 0.33805 | 0.33805 | 0.0 | 2.35 Comm | 0.16616 | 0.16616 | 0.16616 | 0.0 | 1.15 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.017969 | 0.017969 | 0.017969 | 0.0 | 0.12 Other | | 0.7559 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495193 -313.02928 -313.02928 -14.741599 -35.254959 66.03759 -75.00743 -313.02928 0 495200 -313.02933 -313.02933 4.7087976 13.971458 2.2625998 -2.1076651 -313.02933 0 495300 -313.02935 -313.02935 -1.2146102 -1.5225775 1.407342 -3.5285953 -313.02935 0 495400 -313.02935 -313.02935 -0.76718952 -0.66445771 -0.47251751 -1.1645933 -313.02935 0 495500 -313.02935 -313.02935 0.016748823 -0.15383798 -0.007152647 0.2112371 -313.02935 0 495600 -313.02935 -313.02935 0.0050478193 -0.087549969 0.014534056 0.088159371 -313.02935 0 495687 -313.02935 -313.02935 -0.00031656449 -0.00068786271 0.0001337752 -0.00039560595 -313.02935 0 Loop time of 8.66342 on 1 procs for 494 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 = -313.029277701 -313.029350643 -313.029350643 Force two-norm initial, final = 0.132822 6.29888e-06 Force max component initial, final = 0.0910209 1.41161e-06 Final line search alpha, max atom move = 1 1.41161e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7813 | 7.7813 | 7.7813 | 0.0 | 89.82 Neigh | 0.11685 | 0.11685 | 0.11685 | 0.0 | 1.35 Comm | 0.18261 | 0.18261 | 0.18261 | 0.0 | 2.11 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.01 Other | | 0.5815 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 495687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495687 -313.01286 -313.01286 21.386436 -127.88671 90.9202 101.12582 -313.01286 0 495700 -313.01295 -313.01295 5.3268204 19.442877 -2.304502 -1.1579138 -313.01295 0 495800 -313.01298 -313.01298 -1.3679936 1.3299045 -6.1981549 0.76426956 -313.01298 0 495900 -313.01298 -313.01298 -0.09572928 -0.34290381 -0.34413289 0.39984887 -313.01298 0 496000 -313.01298 -313.01298 0.0043713701 -0.021129636 -0.052810955 0.087054702 -313.01298 0 496100 -313.01298 -313.01298 0.02129085 0.035572977 0.020332801 0.0079667723 -313.01298 0 496200 -313.01298 -313.01298 0.00024266284 2.0169756e-05 0.0012187805 -0.00051096174 -313.01298 0 496300 -313.01298 -313.01298 -5.4955694e-08 2.5559784e-07 -1.0864582e-07 -3.1181911e-07 -313.01298 0 496327 -313.01298 -313.01298 6.9220545e-07 -1.6482414e-06 2.2234885e-06 1.5013692e-06 -313.01298 0 Loop time of 11.2084 on 1 procs for 640 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 = -313.012864311 -313.012977203 -313.012977203 Force two-norm initial, final = 0.229703 4.01063e-09 Force max component initial, final = 0.155186 2.69794e-09 Final line search alpha, max atom move = 1 2.69794e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 91.36 Neigh | 0.12646 | 0.12646 | 0.12646 | 0.0 | 1.13 Comm | 0.31779 | 0.31779 | 0.31779 | 0.0 | 2.84 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.01 Other | | 0.5229 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 496327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496327 -312.97027 -312.97027 54.535253 -209.53359 111.32591 261.81344 -312.97027 0 496400 -312.97084 -312.97084 -1.1337567 -0.93087696 -1.5442541 -0.92613903 -312.97084 0 496500 -312.97085 -312.97085 -0.073257662 -0.15164276 -0.98638083 0.91825061 -312.97085 0 496600 -312.97085 -312.97085 -1.3866103 -0.5260508 -0.67544313 -2.9583369 -312.97085 0 496700 -312.97085 -312.97085 0.012537 0.029379968 0.00013295823 0.0080980724 -312.97085 0 496800 -312.97085 -312.97085 0.066718405 0.079051685 0.070417574 0.050685957 -312.97085 0 496810 -312.97085 -312.97085 0.019686109 7.5992198e-05 -0.0018627025 0.060845038 -312.97085 0 Loop time of 8.5403 on 1 procs for 483 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 = -312.970268953 -312.97085303 -312.97085303 Force two-norm initial, final = 0.438522 9.64274e-05 Force max component initial, final = 0.317711 7.38289e-05 Final line search alpha, max atom move = 1 7.38289e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6773 | 7.6773 | 7.6773 | 0.0 | 89.90 Neigh | 0.28737 | 0.28737 | 0.28737 | 0.0 | 3.36 Comm | 0.16416 | 0.16416 | 0.16416 | 0.0 | 1.92 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.01 Other | | 0.4103 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496810 -312.90865 -312.90865 132.04705 -172.24179 145.27542 423.10752 -312.90865 0 496900 -312.91005 -312.91005 -10.934245 -16.479427 -10.734901 -5.5884057 -312.91005 0 497000 -312.91008 -312.91008 1.7647754 0.34414736 -2.7995438 7.7497228 -312.91008 0 497100 -312.91009 -312.91009 3.1212196 2.9098356 3.7885811 2.6652422 -312.91009 0 497200 -312.91009 -312.91009 0.16598677 0.099014223 0.21714167 0.1818044 -312.91009 0 497300 -312.91009 -312.91009 -0.0067283126 0.039907528 0.011741678 -0.071834144 -312.91009 0 497400 -312.91009 -312.91009 -0.0087660954 -0.0070750178 -0.0048550455 -0.014368223 -312.91009 0 497440 -312.91009 -312.91009 0.00085943366 0.0025945053 0.002284401 -0.0023006053 -312.91009 0 Loop time of 11.4989 on 1 procs for 630 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 = -312.908652939 -312.910091438 -312.910091438 Force two-norm initial, final = 0.598761 1.98783e-05 Force max component initial, final = 0.513482 4.90389e-06 Final line search alpha, max atom move = 1 4.90389e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.065 | 10.065 | 10.065 | 0.0 | 87.53 Neigh | 0.5596 | 0.5596 | 0.5596 | 0.0 | 4.87 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 1.31 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.01 Other | | 0.722 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 497440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497440 -312.83597 -312.83597 146.41184 -253.45736 167.65452 525.03834 -312.83597 0 497500 -312.83794 -312.83794 6.2183975 8.5868436 17.344239 -7.2758897 -312.83794 0 497600 -312.83803 -312.83803 2.038444 2.7188113 5.3447618 -1.9482412 -312.83803 0 497700 -312.83803 -312.83803 -0.10472114 1.2577775 0.19887155 -1.7708124 -312.83803 0 497800 -312.83804 -312.83804 0.81602024 1.8908263 1.0903077 -0.53307333 -312.83804 0 497900 -312.83804 -312.83804 -0.081246317 -0.21634394 -0.010842813 -0.016552195 -312.83804 0 498000 -312.83804 -312.83804 -0.034798623 -0.20782724 -0.022960992 0.12639236 -312.83804 0 498100 -312.83804 -312.83804 0.014451555 0.032641353 -0.09923685 0.10995016 -312.83804 0 498200 -312.83804 -312.83804 -0.011237995 -0.024866157 0.0041591138 -0.013006941 -312.83804 0 498300 -312.83804 -312.83804 8.7786055e-06 5.686804e-06 -1.3834777e-05 3.4483789e-05 -312.83804 0 498400 -312.83804 -312.83804 -1.7893961e-07 -1.7951712e-07 -1.7764626e-07 -1.7965545e-07 -312.83804 0 498404 -312.83804 -312.83804 7.6342307e-08 -3.5697513e-08 1.1444619e-07 1.5027824e-07 -312.83804 0 Loop time of 17.3371 on 1 procs for 964 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 = -312.835974606 -312.838037144 -312.838037144 Force two-norm initial, final = 0.755815 2.78943e-10 Force max component initial, final = 0.637337 1.82402e-10 Final line search alpha, max atom move = 1 1.82402e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.404 | 15.404 | 15.404 | 0.0 | 88.85 Neigh | 0.51538 | 0.51538 | 0.51538 | 0.0 | 2.97 Comm | 0.35026 | 0.35026 | 0.35026 | 0.0 | 2.02 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.01 Other | | 1.065 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 498404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498404 -312.75887 -312.75887 98.79866 -320.48474 152.6412 464.23952 -312.75887 0 498500 -312.76098 -312.76098 0.11011933 0.26463241 -0.40934457 0.47507014 -312.76098 0 498600 -312.761 -312.761 -0.21785023 -0.45459021 -1.0356519 0.83669144 -312.761 0 498700 -312.761 -312.761 0.30533287 0.43908659 -0.052811307 0.52972333 -312.761 0 498800 -312.761 -312.761 -0.0031474177 0.026885708 -0.05321477 0.016886808 -312.761 0 498900 -312.761 -312.761 0.0077242876 -0.0053650444 0.056027124 -0.027489217 -312.761 0 Loop time of 8.92929 on 1 procs for 496 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 = -312.758874737 -312.760996484 -312.760996484 Force two-norm initial, final = 0.731111 7.76368e-05 Force max component initial, final = 0.563651 6.80255e-05 Final line search alpha, max atom move = 1 6.80255e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.872 | 7.872 | 7.872 | 0.0 | 88.16 Neigh | 0.33123 | 0.33123 | 0.33123 | 0.0 | 3.71 Comm | 0.23217 | 0.23217 | 0.23217 | 0.0 | 2.60 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.01 Other | | 0.4926 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498900 -312.68264 -312.68264 71.522773 -301.1211 90.505641 425.18378 -312.68264 0 499000 -312.68446 -312.68446 6.3231944 15.382604 -1.4213524 5.0083317 -312.68446 0 499100 -312.68447 -312.68447 0.11988362 -0.13284186 0.90629426 -0.41380156 -312.68447 0 499200 -312.68447 -312.68447 -0.13429605 -0.060728304 -0.18307654 -0.15908332 -312.68447 0 499300 -312.68447 -312.68447 -0.00094332794 -0.019082493 0.022920968 -0.0066684588 -312.68447 0 499400 -312.68447 -312.68447 0.00095864665 0.00056256517 0.0010621115 0.0012512633 -312.68447 0 499500 -312.68447 -312.68447 3.9584874e-07 3.9031749e-06 -3.2341931e-06 5.1856445e-07 -312.68447 0 499534 -312.68447 -312.68447 9.6310049e-10 8.5167424e-09 -6.1584888e-10 -5.011592e-09 -312.68447 0 Loop time of 11.4735 on 1 procs for 634 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 = -312.682637069 -312.684468154 -312.684468154 Force two-norm initial, final = 0.665251 4.32569e-11 Force max component initial, final = 0.516327 1.03464e-11 Final line search alpha, max atom move = 1 1.03464e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.16 | 10.16 | 10.16 | 0.0 | 88.56 Neigh | 0.46525 | 0.46525 | 0.46525 | 0.0 | 4.06 Comm | 0.19047 | 0.19047 | 0.19047 | 0.0 | 1.66 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.01 Other | | 0.6558 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 499534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499534 -312.61292 -312.61292 130.06071 -250.40596 82.933271 557.65483 -312.61292 0 499600 -312.6148 -312.6148 2.1979819 -14.911332 -0.40812676 21.913405 -312.6148 0 499700 -312.61485 -312.61485 -0.22665137 0.67428906 0.95568932 -2.3099325 -312.61485 0 499800 -312.61485 -312.61485 -0.53406417 -0.62069535 -0.9701283 -0.011368859 -312.61485 0 499900 -312.61485 -312.61485 0.059848028 0.03061368 0.091849041 0.057081362 -312.61485 0 500000 -312.61485 -312.61485 0.0027980164 0.0049745133 0.019482324 -0.016062789 -312.61485 0 500100 -312.61485 -312.61485 0.012944455 0.0074753124 0.016678393 0.014679659 -312.61485 0 500200 -312.61485 -312.61485 0.00087667518 -0.0024480574 -0.007022483 0.012100566 -312.61485 0 500300 -312.61485 -312.61485 0.00015680892 0.0002575285 0.00018683332 2.6064925e-05 -312.61485 0 500310 -312.61485 -312.61485 1.2846993e-05 -2.4498917e-05 -1.7701068e-05 8.0740964e-05 -312.61485 0 Loop time of 13.6364 on 1 procs for 776 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 = -312.612924721 -312.614847387 -312.614847387 Force two-norm initial, final = 0.767903 2.20475e-07 Force max component initial, final = 0.677284 9.80494e-08 Final line search alpha, max atom move = 1 9.80494e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.409 | 12.409 | 12.409 | 0.0 | 91.00 Neigh | 0.33203 | 0.33203 | 0.33203 | 0.0 | 2.43 Comm | 0.30327 | 0.30327 | 0.30327 | 0.0 | 2.22 Output | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.15 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 0.5701 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500310 -312.55469 -312.55469 75.237663 -201.53803 56.468457 370.78256 -312.55469 0 500400 -312.55592 -312.55592 -37.46477 -68.014688 -19.760826 -24.618796 -312.55592 0 500500 -312.55594 -312.55594 -1.8567982 -4.6533308 -1.8991261 0.98206225 -312.55594 0 500600 -312.55594 -312.55594 -0.37825374 1.2563247 -0.43980744 -1.9512785 -312.55594 0 500700 -312.55595 -312.55595 0.12283621 1.0342179 -0.32143627 -0.34427296 -312.55595 0 500800 -312.55595 -312.55595 0.098080865 0.15420613 0.10381073 0.036225738 -312.55595 0 500900 -312.55595 -312.55595 -0.0067872545 -0.011953483 -0.0076368053 -0.00077147558 -312.55595 0 501000 -312.55595 -312.55595 8.4506163e-05 0.00016344502 6.0917571e-05 2.9155893e-05 -312.55595 0 501097 -312.55595 -312.55595 3.196194e-08 3.4491093e-08 3.0608179e-08 3.0786547e-08 -312.55595 0 Loop time of 13.8855 on 1 procs for 787 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 = -312.554688348 -312.555945172 -312.555945172 Force two-norm initial, final = 0.535588 8.03556e-11 Force max component initial, final = 0.450412 4.1912e-11 Final line search alpha, max atom move = 1 4.1912e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.384 | 12.384 | 12.384 | 0.0 | 89.18 Neigh | 0.33262 | 0.33262 | 0.33262 | 0.0 | 2.40 Comm | 0.30099 | 0.30099 | 0.30099 | 0.0 | 2.17 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.01 Other | | 0.8663 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 501097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501097 -312.51058 -312.51058 2.0764897 -260.31978 28.414683 238.13456 -312.51058 0 501100 -312.51091 -312.51091 -285.9641 -161.82404 -451.1648 -244.90344 -312.51091 0 501200 -312.51119 -312.51119 -0.11807982 1.16929 -1.7389762 0.21544672 -312.51119 0 501300 -312.51119 -312.51119 -1.6226801 -4.5372989 -1.0080727 0.67733121 -312.51119 0 501400 -312.51119 -312.51119 -0.060283252 -0.40399086 -0.0050904308 0.22823153 -312.51119 0 501500 -312.51119 -312.51119 -0.0082208927 -0.011974865 -0.0043721075 -0.0083157052 -312.51119 0 501600 -312.51119 -312.51119 -0.0010355531 -0.001413916 -0.0017174109 2.4667593e-05 -312.51119 0 501700 -312.51119 -312.51119 -1.2594757e-07 4.5518968e-07 -2.3803748e-06 1.5473424e-06 -312.51119 0 501729 -312.51119 -312.51119 -1.638858e-07 -9.3900087e-08 -2.2713255e-07 -1.7062477e-07 -312.51119 0 Loop time of 11.0255 on 1 procs for 632 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 = -312.510581454 -312.511192858 -312.511192858 Force two-norm initial, final = 0.442036 3.71538e-10 Force max component initial, final = 0.316282 2.75952e-10 Final line search alpha, max atom move = 1 2.75952e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9611 | 9.9611 | 9.9611 | 0.0 | 90.35 Neigh | 0.17179 | 0.17179 | 0.17179 | 0.0 | 1.56 Comm | 0.17894 | 0.17894 | 0.17894 | 0.0 | 1.62 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.7121 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 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 : 501729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501729 -312.48149 -312.48149 -17.747302 -195.44057 6.4397554 135.75891 -312.48149 0 501800 -312.48172 -312.48172 2.9074125 -2.0194224 5.0203782 5.7212818 -312.48172 0 501900 -312.48172 -312.48172 0.20242761 0.57818966 -1.0525091 1.0816022 -312.48172 0 502000 -312.48172 -312.48172 0.033352275 0.028066452 0.082085568 -0.010095194 -312.48172 0 502100 -312.48172 -312.48172 -0.0021506837 -0.0010826819 0.00082294634 -0.0061923156 -312.48172 0 502126 -312.48172 -312.48172 0.016656599 0.031251764 0.025609592 -0.0068915582 -312.48172 0 Loop time of 6.94554 on 1 procs for 397 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 = -312.481487698 -312.481720963 -312.481720963 Force two-norm initial, final = 0.29688 4.99254e-05 Force max component initial, final = 0.237469 3.7977e-05 Final line search alpha, max atom move = 1 3.7977e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2746 | 6.2746 | 6.2746 | 0.0 | 90.34 Neigh | 0.11863 | 0.11863 | 0.11863 | 0.0 | 1.71 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 1.89 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.01 Other | | 0.4203 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 502126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502126 -312.46849 -312.46849 42.220803 10.471868 18.166001 98.02454 -312.46849 0 502200 -312.46858 -312.46858 -0.5904892 0.35266044 1.0818308 -3.2059589 -312.46858 0 502300 -312.46858 -312.46858 0.49586356 -0.024457095 1.0394158 0.47263201 -312.46858 0 502400 -312.46858 -312.46858 0.31406439 -0.098846783 0.097807952 0.94323199 -312.46858 0 502500 -312.46858 -312.46858 0.01937372 0.0082007974 -0.029870728 0.079791091 -312.46858 0 502535 -312.46858 -312.46858 -0.030153919 -0.018232693 -0.033520854 -0.038708209 -312.46858 0 Loop time of 7.15221 on 1 procs for 409 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 = -312.468494859 -312.468578443 -312.468578443 Force two-norm initial, final = 0.127586 6.75482e-05 Force max component initial, final = 0.119102 4.70322e-05 Final line search alpha, max atom move = 1 4.70322e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3599 | 6.3599 | 6.3599 | 0.0 | 88.92 Neigh | 0.09138 | 0.09138 | 0.09138 | 0.0 | 1.28 Comm | 0.17392 | 0.17392 | 0.17392 | 0.0 | 2.43 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.01 Other | | 0.526 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502535 -312.472 -312.472 -18.804429 -25.582628 -4.303732 -26.526928 -312.472 0 502600 -312.47201 -312.47201 0.45705059 0.13652471 0.91055535 0.3240717 -312.47201 0 502700 -312.47201 -312.47201 -0.46591679 -0.041715146 -0.60215055 -0.75388467 -312.47201 0 502800 -312.47201 -312.47201 -0.085247648 -0.49325251 -0.093535551 0.33104511 -312.47201 0 502900 -312.47201 -312.47201 -0.38981577 -0.41024156 -0.89924407 0.14003833 -312.47201 0 503000 -312.47201 -312.47201 -0.070762064 -0.14529273 -0.15036834 0.08337488 -312.47201 0 503100 -312.47201 -312.47201 -0.06089338 -0.094398501 -0.12898467 0.040703035 -312.47201 0 503200 -312.47201 -312.47201 -0.05945233 -0.0021953267 -0.10722561 -0.068936052 -312.47201 0 503285 -312.47201 -312.47201 -0.036811653 -0.065731106 -0.013487359 -0.031216495 -312.47201 0 Loop time of 13.072 on 1 procs for 750 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 = -312.47199978 -312.472012628 -312.472012628 Force two-norm initial, final = 0.0472633 9.01212e-05 Force max component initial, final = 0.032233 7.98696e-05 Final line search alpha, max atom move = 1 7.98696e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.18 | 12.18 | 12.18 | 0.0 | 93.18 Neigh | 0.023826 | 0.023826 | 0.023826 | 0.0 | 0.18 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.79 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.02 Other | | 0.7625 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503285 -312.49292 -312.49292 -68.474482 -1.2946939 -32.956469 -171.17228 -312.49292 0 503300 -312.49307 -312.49307 14.90795 -3.7112189 14.788831 33.646237 -312.49307 0 503400 -312.49311 -312.49311 -0.81125725 -4.4489437 0.89073681 1.1244352 -312.49311 0 503500 -312.49311 -312.49311 -1.3807432 -0.28865135 -2.4513983 -1.4021799 -312.49311 0 503600 -312.49311 -312.49311 -0.0036285214 0.024495224 0.24525005 -0.28063083 -312.49311 0 503700 -312.49311 -312.49311 0.0088769991 -0.038031347 0.026115327 0.038547017 -312.49311 0 503800 -312.49311 -312.49311 0.00048774487 0.001072206 0.0030816228 -0.0026905942 -312.49311 0 503803 -312.49311 -312.49311 -0.00069352748 -0.0035708208 -0.002610607 0.0041008454 -312.49311 0 Loop time of 9.23971 on 1 procs for 518 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 = -312.492920784 -312.493109766 -312.493109766 Force two-norm initial, final = 0.217802 9.98016e-06 Force max component initial, final = 0.207986 4.98275e-06 Final line search alpha, max atom move = 1 4.98275e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2195 | 8.2195 | 8.2195 | 0.0 | 88.96 Neigh | 0.29798 | 0.29798 | 0.29798 | 0.0 | 3.23 Comm | 0.20607 | 0.20607 | 0.20607 | 0.0 | 2.23 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.01 Other | | 0.5149 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 503803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503803 -312.53025 -312.53025 -75.712406 100.41615 -53.919922 -273.63345 -312.53025 0 503900 -312.53073 -312.53073 -2.8442252 -5.7018312 -0.68208642 -2.148758 -312.53073 0 504000 -312.53074 -312.53074 -1.094555 -0.44289209 -1.5864522 -1.2543208 -312.53074 0 504100 -312.53074 -312.53074 -0.46458908 -0.13212726 -0.46424015 -0.79739982 -312.53074 0 504200 -312.53074 -312.53074 0.35772139 0.70073138 0.40319754 -0.030764758 -312.53074 0 504300 -312.53074 -312.53074 0.063385151 0.30011742 -0.033288697 -0.076673268 -312.53074 0 504400 -312.53074 -312.53074 0.0093611334 0.015417416 -0.044356426 0.057022411 -312.53074 0 504500 -312.53074 -312.53074 0.008025673 0.0064250999 0.01002203 0.0076298886 -312.53074 0 Loop time of 12.5703 on 1 procs for 697 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 = -312.530245173 -312.530736586 -312.530736586 Force two-norm initial, final = 0.370019 2.36567e-05 Force max component initial, final = 0.33245 1.21754e-05 Final line search alpha, max atom move = 1 1.21754e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.234 | 11.234 | 11.234 | 0.0 | 89.37 Neigh | 0.26574 | 0.26574 | 0.26574 | 0.0 | 2.11 Comm | 0.22269 | 0.22269 | 0.22269 | 0.0 | 1.77 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.01 Other | | 0.8459 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 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 : 504500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504500 -312.58156 -312.58156 -65.297088 205.45685 -66.57354 -334.77457 -312.58156 0 504600 -312.5824 -312.5824 -4.9931237 -6.8086759 -2.2962822 -5.874413 -312.5824 0 504700 -312.58241 -312.58241 -0.38815587 -1.5171865 0.37649587 -0.023777021 -312.58241 0 504800 -312.58241 -312.58241 0.22260358 -0.53548515 0.86018694 0.34310896 -312.58241 0 504900 -312.58241 -312.58241 -9.8312999e-05 0.002820621 -0.0095592077 0.0064436477 -312.58241 0 504943 -312.58241 -312.58241 -0.0049244061 -0.0029138349 -0.0097524416 -0.0021069417 -312.58241 0 Loop time of 8.0961 on 1 procs for 443 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 = -312.581558906 -312.582408248 -312.582408248 Force two-norm initial, final = 0.497407 2.23206e-05 Force max component initial, final = 0.406686 1.18469e-05 Final line search alpha, max atom move = 1 1.18469e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9364 | 6.9364 | 6.9364 | 0.0 | 85.68 Neigh | 0.42123 | 0.42123 | 0.42123 | 0.0 | 5.20 Comm | 0.20797 | 0.20797 | 0.20797 | 0.0 | 2.57 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.01 Other | | 0.5294 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 504943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504943 -312.64486 -312.64486 -106.30787 189.38415 -90.903414 -417.40435 -312.64486 0 505000 -312.64616 -312.64616 -3.5264356 -4.3051222 -6.8407378 0.56655327 -312.64616 0 505100 -312.6462 -312.6462 0.737577 1.0374469 -0.38653345 1.5618176 -312.6462 0 505200 -312.6462 -312.6462 -0.019872917 0.078527128 -0.048840143 -0.089305737 -312.6462 0 505273 -312.6462 -312.6462 -2.5120706e-05 -0.00026075048 1.2693829e-05 0.00017269453 -312.6462 0 Loop time of 6.07426 on 1 procs for 330 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.644859964 -312.646198309 -312.646198309 Force two-norm initial, final = 0.585708 1.08335e-06 Force max component initial, final = 0.507009 3.16622e-07 Final line search alpha, max atom move = 1 3.16622e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4242 | 5.4242 | 5.4242 | 0.0 | 89.30 Neigh | 0.24582 | 0.24582 | 0.24582 | 0.0 | 4.05 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 1.71 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.01 Other | | 0.2995 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25238 ave 25238 max 25238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25238 Ave neighs/atom = 217.569 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 : 505273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505273 -312.71696 -312.71696 -75.670454 312.59884 -83.331311 -456.27889 -312.71696 0 505300 -312.71847 -312.71847 -39.196125 -47.62986 33.355826 -103.31434 -312.71847 0 505400 -312.71862 -312.71862 -1.8857872 -1.704552 -1.5248082 -2.4280015 -312.71862 0 505500 -312.71863 -312.71863 0.096891865 -1.1311153 1.889158 -0.46736704 -312.71863 0 505600 -312.71863 -312.71863 -0.18697903 -0.18324133 -0.53233529 0.15463953 -312.71863 0 505700 -312.71863 -312.71863 -0.00015403327 -0.00014674262 -0.00026070351 -5.4653679e-05 -312.71863 0 505800 -312.71863 -312.71863 1.3488414e-06 -4.8239022e-06 1.5649318e-06 7.3054948e-06 -312.71863 0 505900 -312.71863 -312.71863 5.3984562e-10 4.8742001e-09 3.9298005e-09 -7.1844637e-09 -312.71863 0 505992 -312.71863 -312.71863 -9.5515388e-09 3.1110457e-09 -1.7832746e-08 -1.3932916e-08 -312.71863 0 Loop time of 12.8382 on 1 procs for 719 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 = -312.716962013 -312.718629132 -312.718629132 Force two-norm initial, final = 0.697754 2.8223e-11 Force max component initial, final = 0.554137 2.16571e-11 Final line search alpha, max atom move = 1 2.16571e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 88.40 Neigh | 0.43698 | 0.43698 | 0.43698 | 0.0 | 3.40 Comm | 0.18173 | 0.18173 | 0.18173 | 0.0 | 1.42 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.01 Other | | 0.869 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 505992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505992 -312.7932 -312.7932 -79.494278 334.51271 -95.628586 -477.36696 -312.7932 0 506000 -312.79446 -312.79446 -5.6405896 -8.1691891 -50.311794 41.559214 -312.79446 0 506100 -312.79507 -312.79507 -1.5710703 2.2548378 -12.979449 6.0114 -312.79507 0 506200 -312.79508 -312.79508 -0.35123591 0.006665707 -0.43342978 -0.62694365 -312.79508 0 506300 -312.79508 -312.79508 -0.37281732 -0.63505813 0.21500597 -0.6983998 -312.79508 0 506400 -312.79508 -312.79508 0.12254439 0.18422743 0.19334042 -0.0099346737 -312.79508 0 506500 -312.79508 -312.79508 0.030339979 0.0070157083 0.026230105 0.057774122 -312.79508 0 506600 -312.79508 -312.79508 0.023212886 0.033424295 0.031812967 0.0044013952 -312.79508 0 506605 -312.79508 -312.79508 0.0001409081 2.801714e-05 -0.00023039359 0.00062510075 -312.79508 0 Loop time of 10.9818 on 1 procs for 613 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 = -312.793199132 -312.795081352 -312.795081352 Force two-norm initial, final = 0.736831 4.42529e-06 Force max component initial, final = 0.579674 1.28879e-06 Final line search alpha, max atom move = 1 1.28879e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9413 | 9.9413 | 9.9413 | 0.0 | 90.52 Neigh | 0.30861 | 0.30861 | 0.30861 | 0.0 | 2.81 Comm | 0.1778 | 0.1778 | 0.1778 | 0.0 | 1.62 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.01 Other | | 0.5526 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 506605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506605 -312.86829 -312.86829 -117.32496 282.48958 -134.56289 -499.90158 -312.86829 0 506700 -312.87024 -312.87024 6.7790899 -6.4327747 20.57463 6.1954147 -312.87024 0 506800 -312.87026 -312.87026 -1.370183 -1.3846796 -6.6502528 3.9243834 -312.87026 0 506900 -312.87027 -312.87027 1.1034573 2.8336567 0.40573567 0.070979514 -312.87027 0 507000 -312.87027 -312.87027 0.26964592 0.82433848 0.19829763 -0.21369834 -312.87027 0 507100 -312.87028 -312.87028 -0.091363384 -0.16866541 -0.11364868 0.0082239347 -312.87028 0 507200 -312.87028 -312.87028 0.0027920518 0.0070111441 0.0013665402 -1.5288019e-06 -312.87028 0 507300 -312.87028 -312.87028 -0.0023397311 -0.0037770697 -0.0032450283 2.9048107e-06 -312.87028 0 507306 -312.87028 -312.87028 0.00095274677 0.00091104687 -0.014710383 0.016657576 -312.87028 0 Loop time of 12.5504 on 1 procs for 701 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 = -312.868286941 -312.870275058 -312.870275058 Force two-norm initial, final = 0.735886 2.77135e-05 Force max component initial, final = 0.606959 2.02276e-05 Final line search alpha, max atom move = 1 2.02276e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.362 | 11.362 | 11.362 | 0.0 | 90.53 Neigh | 0.35311 | 0.35311 | 0.35311 | 0.0 | 2.81 Comm | 0.14125 | 0.14125 | 0.14125 | 0.0 | 1.13 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.01 Other | | 0.6922 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 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 : 507306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507306 -312.93594 -312.93594 -107.08992 263.31059 -135.52217 -449.05818 -312.93594 0 507400 -312.93758 -312.93758 -3.3326439 -8.9563834 1.230736 -2.2722844 -312.93758 0 507500 -312.93759 -312.93759 -0.1014985 -1.3953607 0.46607234 0.62479287 -312.93759 0 507600 -312.93759 -312.93759 1.7487682 2.0732633 2.9982575 0.17478366 -312.93759 0 507700 -312.93759 -312.93759 0.0078456645 0.79221084 -0.47847864 -0.29019521 -312.93759 0 507800 -312.93759 -312.93759 0.0093830961 -0.035660205 0.019588376 0.044221117 -312.93759 0 507900 -312.93759 -312.93759 -0.0037646772 -0.0081092962 -0.0088792937 0.0056945584 -312.93759 0 507933 -312.93759 -312.93759 0.027043213 0.020602135 0.024583913 0.035943592 -312.93759 0 Loop time of 11.097 on 1 procs for 627 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 = -312.93594449 -312.937591746 -312.937591746 Force two-norm initial, final = 0.670736 5.91663e-05 Force max component initial, final = 0.54513 4.36388e-05 Final line search alpha, max atom move = 1 4.36388e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.044 | 10.044 | 10.044 | 0.0 | 90.51 Neigh | 0.26508 | 0.26508 | 0.26508 | 0.0 | 2.39 Comm | 0.21896 | 0.21896 | 0.21896 | 0.0 | 1.97 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.01 Other | | 0.5667 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 507933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507933 -312.99009 -312.99009 -104.54057 210.199 -115.53973 -408.281 -312.99009 0 508000 -312.99119 -312.99119 -7.5721452 -3.2821604 -10.862162 -8.5721127 -312.99119 0 508100 -312.99122 -312.99122 2.6839056 -0.28334106 4.5870639 3.747994 -312.99122 0 508200 -312.99123 -312.99123 0.46472693 -0.5218675 1.2111792 0.70486911 -312.99123 0 508300 -312.99123 -312.99123 0.014993862 -0.011575822 0.047519765 0.0090376444 -312.99123 0 508400 -312.99123 -312.99123 5.287131e-05 0.00050531006 -0.00092836512 0.00058166899 -312.99123 0 508476 -312.99123 -312.99123 4.9240058e-05 5.4061273e-05 3.386637e-05 5.9792532e-05 -312.99123 0 Loop time of 9.03505 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.990087787 -312.991229747 -312.991229747 Force two-norm initial, final = 0.587837 1.08077e-07 Force max component initial, final = 0.49555 7.25811e-08 Final line search alpha, max atom move = 1 7.25811e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2825 | 8.2825 | 8.2825 | 0.0 | 91.67 Neigh | 0.2559 | 0.2559 | 0.2559 | 0.0 | 2.83 Comm | 0.15838 | 0.15838 | 0.15838 | 0.0 | 1.75 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.01 Other | | 0.337 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 Neighbor list builds = 55 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 : 508476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508476 -313.02382 -313.02382 -39.896863 207.08209 -87.341748 -239.43093 -313.02382 0 508500 -313.02423 -313.02423 18.694936 31.063215 14.530722 10.490872 -313.02423 0 508600 -313.02428 -313.02428 -3.7088151 -6.6482075 2.7504133 -7.2286512 -313.02428 0 508700 -313.02429 -313.02429 1.8187262 0.48975281 7.9659344 -2.9995086 -313.02429 0 508800 -313.0243 -313.0243 0.079522361 -0.4710613 1.4047104 -0.69508201 -313.0243 0 508900 -313.0243 -313.0243 -0.73778876 -1.8391301 -0.26177605 -0.11246012 -313.0243 0 509000 -313.0243 -313.0243 -0.13643177 -0.33710887 -0.023152245 -0.049034199 -313.0243 0 509100 -313.0243 -313.0243 -0.064354508 -0.15407154 -0.15905432 0.12006233 -313.0243 0 509200 -313.0243 -313.0243 -0.0010437623 0.0023928751 -0.0047109444 -0.00081321747 -313.0243 0 509251 -313.0243 -313.0243 0.00055724308 0.001493423 -0.0002607876 0.00043909383 -313.0243 0 Loop time of 13.2409 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.023817269 -313.024298011 -313.024298011 Force two-norm initial, final = 0.40578 3.74501e-06 Force max component initial, final = 0.290565 1.81184e-06 Final line search alpha, max atom move = 1 1.81184e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.629 | 11.629 | 11.629 | 0.0 | 87.82 Neigh | 0.54706 | 0.54706 | 0.54706 | 0.0 | 4.13 Comm | 0.30798 | 0.30798 | 0.30798 | 0.0 | 2.33 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.01 Other | | 0.7554 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 Neighbor list builds = 99 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 : 509251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509251 -313.03143 -313.03143 -8.6772366 103.12722 -83.479223 -45.679709 -313.03143 0 509300 -313.03148 -313.03148 -1.6368598 -0.47883961 0.02072026 -4.4524599 -313.03148 0 509400 -313.03148 -313.03148 -0.73054529 -2.0924837 0.49997507 -0.59912722 -313.03148 0 509500 -313.03148 -313.03148 -0.75230739 -0.41745105 0.79543793 -2.634909 -313.03148 0 509600 -313.03148 -313.03148 -0.13361046 0.13243587 -0.35763467 -0.17563257 -313.03148 0 509678 -313.03148 -313.03148 0.0016703693 0.00022483695 0.001239583 0.003546688 -313.03148 0 Loop time of 7.22001 on 1 procs for 427 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 = -313.031432724 -313.031480853 -313.031480853 Force two-norm initial, final = 0.171895 8.19385e-06 Force max component initial, final = 0.125142 4.30389e-06 Final line search alpha, max atom move = 1 4.30389e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6554 | 6.6554 | 6.6554 | 0.0 | 92.18 Neigh | 0.066728 | 0.066728 | 0.066728 | 0.0 | 0.92 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 1.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.01 Other | | 0.3956 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25267 ave 25267 max 25267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25267 Ave neighs/atom = 217.819 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509678 -313.00952 -313.00952 27.827708 9.7878785 -58.9314 132.62664 -313.00952 0 509700 -313.00967 -313.00967 10.053829 8.1214278 28.123153 -6.0830945 -313.00967 0 509800 -313.00968 -313.00968 -1.5344142 0.37469736 -2.4213032 -2.5566369 -313.00968 0 509900 -313.00969 -313.00969 0.14441462 0.77106042 -0.41274946 0.074932886 -313.00969 0 510000 -313.00969 -313.00969 -0.12074412 -0.033116403 -0.18904116 -0.14007481 -313.00969 0 510100 -313.00969 -313.00969 -0.095018959 0.081985249 -0.12294922 -0.2440929 -313.00969 0 510200 -313.00969 -313.00969 -0.0043210287 -0.0086179581 -0.0014731094 -0.0028720187 -313.00969 0 510241 -313.00969 -313.00969 0.00059683275 0.00062219028 0.00066834325 0.00049996471 -313.00969 0 Loop time of 9.46042 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.009522324 -313.009685594 -313.009685594 Force two-norm initial, final = 0.183537 1.8056e-06 Force max component initial, final = 0.160937 8.11076e-07 Final line search alpha, max atom move = 1 8.11076e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5474 | 8.5474 | 8.5474 | 0.0 | 90.35 Neigh | 0.10087 | 0.10087 | 0.10087 | 0.0 | 1.07 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 1.62 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.01 Other | | 0.6576 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510241 -312.95951 -312.95951 103.48112 -61.332909 23.165277 348.611 -312.95951 0 510300 -312.96047 -312.96047 -4.3057488 -8.2579215 -12.166942 7.5076174 -312.96047 0 510400 -312.96053 -312.96053 -3.6553149 -0.5759988 -12.155075 1.7651295 -312.96053 0 510500 -312.96053 -312.96053 -1.1349721 2.5356961 -3.5252602 -2.4153521 -312.96053 0 510600 -312.96054 -312.96054 0.16887838 0.17546326 0.25424506 0.076926818 -312.96054 0 510700 -312.96054 -312.96054 0.088760003 0.12473113 0.092111412 0.049437469 -312.96054 0 510800 -312.96054 -312.96054 0.017690229 0.029679479 0.0076034001 0.015787809 -312.96054 0 510900 -312.96054 -312.96054 0.013700982 0.0021728052 0.027167426 0.011762715 -312.96054 0 511000 -312.96054 -312.96054 0.0012961907 0.002644517 0.0011197258 0.00012432939 -312.96054 0 511012 -312.96054 -312.96054 0.0012303848 -0.0023486864 0.0012556406 0.0047842001 -312.96054 0 Loop time of 13.064 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 = -312.959514153 -312.960535413 -312.960535413 Force two-norm initial, final = 0.445017 7.23647e-06 Force max component initial, final = 0.423041 5.80522e-06 Final line search alpha, max atom move = 1 5.80522e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.657 | 11.657 | 11.657 | 0.0 | 89.23 Neigh | 0.28678 | 0.28678 | 0.28678 | 0.0 | 2.20 Comm | 0.2609 | 0.2609 | 0.2609 | 0.0 | 2.00 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.01 Other | | 0.8573 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25254 ave 25254 max 25254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25254 Ave neighs/atom = 217.707 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511012 -312.88744 -312.88744 91.164947 -149.81139 -31.457091 454.76332 -312.88744 0 511100 -312.88908 -312.88908 6.178247 -21.996307 4.8447726 35.686276 -312.88908 0 511200 -312.8891 -312.8891 0.17778621 -0.74408971 -0.58211465 1.859563 -312.8891 0 511300 -312.8891 -312.8891 -0.14577906 -1.0803566 1.7339458 -1.0909263 -312.8891 0 511400 -312.8891 -312.8891 -0.18291278 -0.44133713 -0.23107196 0.12367075 -312.8891 0 511500 -312.8891 -312.8891 0.3003602 0.43693777 0.1708597 0.29328313 -312.8891 0 511600 -312.8891 -312.8891 -0.11722459 -0.079792029 -0.073482075 -0.19839966 -312.8891 0 511700 -312.8891 -312.8891 -0.097351564 0.011312833 0.01513405 -0.31850157 -312.8891 0 511800 -312.8891 -312.8891 0.024141094 0.015849754 0.017851654 0.038721874 -312.8891 0 511900 -312.8891 -312.8891 -1.2286887e-05 -9.935701e-06 0.00016026159 -0.00018718655 -312.8891 0 511968 -312.8891 -312.8891 -5.8217984e-08 -1.4959494e-06 3.4843181e-06 -2.1630227e-06 -312.8891 0 Loop time of 16.1738 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.887444062 -312.889102622 -312.889102622 Force two-norm initial, final = 0.604424 7.726e-09 Force max component initial, final = 0.551957 4.22962e-09 Final line search alpha, max atom move = 1 4.22962e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.317 | 14.317 | 14.317 | 0.0 | 88.52 Neigh | 0.49069 | 0.49069 | 0.49069 | 0.0 | 3.03 Comm | 0.32864 | 0.32864 | 0.32864 | 0.0 | 2.03 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 0.01 Other | | 1.035 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 511968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511968 -312.79995 -312.79995 137.23224 -205.36599 -38.225447 655.28815 -312.79995 0 512000 -312.80257 -312.80257 -11.431957 -6.4441726 -0.69906874 -27.152629 -312.80257 0 512100 -312.80275 -312.80275 4.5508111 6.5970498 4.9357189 2.1196647 -312.80275 0 512200 -312.80275 -312.80275 1.2641985 0.25446691 1.4551314 2.0829973 -312.80275 0 512300 -312.80275 -312.80275 -0.016066147 -0.025287455 -0.013143634 -0.0097673515 -312.80275 0 512400 -312.80275 -312.80275 -0.00023163057 -0.00011348375 -0.00035084347 -0.00023056447 -312.80275 0 512481 -312.80275 -312.80275 -4.4283251e-08 -4.1059812e-07 2.795195e-07 -1.7711409e-09 -312.80275 0 Loop time of 8.87406 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.799953151 -312.802748549 -312.802748549 Force two-norm initial, final = 0.859608 6.83607e-10 Force max component initial, final = 0.795486 4.98654e-10 Final line search alpha, max atom move = 1 4.98654e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6402 | 7.6402 | 7.6402 | 0.0 | 86.10 Neigh | 0.37945 | 0.37945 | 0.37945 | 0.0 | 4.28 Comm | 0.22751 | 0.22751 | 0.22751 | 0.0 | 2.56 Output | 0.020568 | 0.020568 | 0.020568 | 0.0 | 0.23 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.01 Other | | 0.6053 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 71 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 : 512481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512481 -312.70371 -312.70371 150.31986 -241.95024 27.311841 665.59799 -312.70371 0 512500 -312.70644 -312.70644 -35.408381 -58.650878 -9.661796 -37.912468 -312.70644 0 512600 -312.70692 -312.70692 -0.70609985 2.2380743 -2.8454182 -1.5109556 -312.70692 0 512700 -312.70692 -312.70692 0.54249949 0.17055682 0.09593725 1.3610044 -312.70692 0 512800 -312.70692 -312.70692 -0.049428857 -0.54052284 0.52718193 -0.13494567 -312.70692 0 512900 -312.70692 -312.70692 -0.028211547 -0.043278486 -0.015010948 -0.026345208 -312.70692 0 513000 -312.70692 -312.70692 -0.042896837 -0.031155739 -0.051903637 -0.045631133 -312.70692 0 513100 -312.70692 -312.70692 -0.051573251 -0.012174988 -0.11342205 -0.029122717 -312.70692 0 513200 -312.70692 -312.70692 -0.0010681746 -0.02864221 0.0083558264 0.01708186 -312.70692 0 513250 -312.70692 -312.70692 0.0059015869 0.0050003481 -0.0031636033 0.015868016 -312.70692 0 Loop time of 12.7718 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.703713789 -312.706922141 -312.706922141 Force two-norm initial, final = 0.889728 2.11612e-05 Force max component initial, final = 0.808163 1.92636e-05 Final line search alpha, max atom move = 1 1.92636e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.687 | 11.687 | 11.687 | 0.0 | 91.51 Neigh | 0.23592 | 0.23592 | 0.23592 | 0.0 | 1.85 Comm | 0.099974 | 0.099974 | 0.099974 | 0.0 | 0.78 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.17 Other | | 0.7268 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 513250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513250 -312.66214 -312.66214 55.550037 -8.5618823 -113.93046 289.14245 -312.66214 0 513300 -312.66276 -312.66276 -7.7491547 -22.393266 -5.6927698 4.8385711 -312.66276 0 513400 -312.66279 -312.66279 -1.6915677 -1.6960649 -0.30631575 -3.0723226 -312.66279 0 513500 -312.66279 -312.66279 -0.27489138 0.93152071 -2.0858818 0.32968698 -312.66279 0 513600 -312.66279 -312.66279 -0.18509541 -0.6555185 -0.05558802 0.15582029 -312.66279 0 513700 -312.66279 -312.66279 -0.025137328 -0.032024551 -0.06864364 0.025256207 -312.66279 0 513748 -312.66279 -312.66279 0.012154114 0.0010618368 0.011387305 0.024013199 -312.66279 0 Loop time of 8.33413 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.662142016 -312.662787111 -312.662787111 Force two-norm initial, final = 0.391376 3.65297e-05 Force max component initial, final = 0.351153 2.91607e-05 Final line search alpha, max atom move = 1 2.91607e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4001 | 7.4001 | 7.4001 | 0.0 | 88.79 Neigh | 0.12791 | 0.12791 | 0.12791 | 0.0 | 1.53 Comm | 0.2153 | 0.2153 | 0.2153 | 0.0 | 2.58 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.021367 | 0.021367 | 0.021367 | 0.0 | 0.26 Other | | 0.5693 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513748 -312.55422 -312.55422 137.40145 -301.63832 8.0516319 705.79103 -312.55422 0 513800 -312.55768 -312.55768 -3.0703191 -38.385855 12.878269 16.296628 -312.55768 0 513900 -312.55782 -312.55782 -0.12848746 0.76527151 -5.8800529 4.729319 -312.55782 0 514000 -312.55783 -312.55783 -0.55670404 -1.152196 1.1162386 -1.6341547 -312.55783 0 514100 -312.55783 -312.55783 -0.04250472 -0.011572176 -0.0080740776 -0.10786791 -312.55783 0 514200 -312.55783 -312.55783 -0.019732353 -0.0041725622 -0.0225423 -0.032482197 -312.55783 0 514300 -312.55783 -312.55783 -0.001030922 0.0019101951 -0.00064126292 -0.0043616982 -312.55783 0 514338 -312.55783 -312.55783 -0.00032949539 -0.00078181176 0.00025743589 -0.00046411029 -312.55783 0 Loop time of 10.2382 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.554223674 -312.557832699 -312.557832699 Force two-norm initial, final = 0.963893 1.2445e-06 Force max component initial, final = 0.857231 9.50024e-07 Final line search alpha, max atom move = 1 9.50024e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8054 | 8.8054 | 8.8054 | 0.0 | 86.01 Neigh | 0.49917 | 0.49917 | 0.49917 | 0.0 | 4.88 Comm | 0.25828 | 0.25828 | 0.25828 | 0.0 | 2.52 Output | 0.020511 | 0.020511 | 0.020511 | 0.0 | 0.20 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.01 Other | | 0.6537 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 514338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514338 -312.45323 -312.45323 161.2477 -249.98686 17.672156 716.05781 -312.45323 0 514400 -312.45654 -312.45654 -6.2075365 2.8273426 -17.244985 -4.2049665 -312.45654 0 514500 -312.45669 -312.45669 -1.8988662 -2.1603783 -0.05721066 -3.4790095 -312.45669 0 514600 -312.45669 -312.45669 -0.0052111554 0.17717867 -0.062351352 -0.13046079 -312.45669 0 514700 -312.45669 -312.45669 -0.15366139 -0.088742937 -0.080636718 -0.2916045 -312.45669 0 514722 -312.45669 -312.45669 0.017131687 0.012618074 0.011132872 0.027644115 -312.45669 0 Loop time of 6.75355 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.453230621 -312.456693576 -312.456693576 Force two-norm initial, final = 0.951772 5.34554e-05 Force max component initial, final = 0.869889 3.35783e-05 Final line search alpha, max atom move = 1 3.35783e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8477 | 5.8477 | 5.8477 | 0.0 | 86.59 Neigh | 0.36019 | 0.36019 | 0.36019 | 0.0 | 5.33 Comm | 0.086355 | 0.086355 | 0.086355 | 0.0 | 1.28 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.4584 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 77 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 : 514722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514722 -312.36254 -312.36254 215.74262 -196.25121 53.630291 789.84878 -312.36254 0 514800 -312.3659 -312.3659 6.6193873 27.308982 10.651294 -18.102113 -312.3659 0 514900 -312.36595 -312.36595 -0.16563402 -0.47282628 -0.90885215 0.88477636 -312.36595 0 515000 -312.36595 -312.36595 0.66360738 0.67125126 0.97765875 0.34191215 -312.36595 0 515100 -312.36595 -312.36595 0.090592263 -0.034767157 0.31642923 -0.0098852877 -312.36595 0 515200 -312.36595 -312.36595 -0.0013758252 0.04004574 -0.07942978 0.035256564 -312.36595 0 515300 -312.36595 -312.36595 -0.16494333 -0.14043811 -0.15374808 -0.2006438 -312.36595 0 515400 -312.36595 -312.36595 0.015232679 -0.0066069377 0.056285678 -0.0039807031 -312.36595 0 515500 -312.36595 -312.36595 -0.00033417509 0.00010271906 0.00045080825 -0.0015560526 -312.36595 0 515600 -312.36595 -312.36595 2.7677707e-05 5.3436557e-05 -3.2613773e-06 3.2857942e-05 -312.36595 0 515700 -312.36595 -312.36595 1.7746945e-07 1.2188325e-07 2.5812113e-07 1.5240397e-07 -312.36595 0 515800 -312.36595 -312.36595 -8.7779491e-09 -2.654515e-08 -1.5641639e-08 1.5852942e-08 -312.36595 0 515900 -312.36595 -312.36595 7.6009129e-10 -1.1566034e-10 1.8262288e-09 5.6970544e-10 -312.36595 0 515962 -312.36595 -312.36595 3.5623154e-09 3.8594558e-09 -1.5991438e-09 8.4266343e-09 -312.36595 0 Loop time of 20.8107 on 1 procs for 1240 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.362541075 -312.365948874 -312.365948874 Force two-norm initial, final = 1.01581 1.15902e-11 Force max component initial, final = 0.959776 1.02386e-11 Final line search alpha, max atom move = 1 1.02386e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.947 | 18.947 | 18.947 | 0.0 | 91.05 Neigh | 0.36703 | 0.36703 | 0.36703 | 0.0 | 1.76 Comm | 0.33102 | 0.33102 | 0.33102 | 0.0 | 1.59 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.039209 | 0.039209 | 0.039209 | 0.0 | 0.19 Other | | 1.126 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515962 -312.28648 -312.28648 143.44972 -219.29824 52.394882 597.25251 -312.28648 0 516000 -312.28877 -312.28877 -12.10067 -4.0398863 -23.682313 -8.5798099 -312.28877 0 516100 -312.28893 -312.28893 -25.899205 -20.913898 -22.89892 -33.884796 -312.28893 0 516200 -312.28894 -312.28894 -0.49993068 -0.70391542 -0.075582132 -0.72029448 -312.28894 0 516300 -312.28894 -312.28894 -0.046886159 -0.36130829 -0.061159958 0.28180977 -312.28894 0 516362 -312.28894 -312.28894 0.028663468 0.024056376 0.030369238 0.03156479 -312.28894 0 Loop time of 7.09203 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.286478079 -312.288944103 -312.288944103 Force two-norm initial, final = 0.797596 6.5836e-05 Force max component initial, final = 0.725984 3.83649e-05 Final line search alpha, max atom move = 1 3.83649e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.029 | 6.029 | 6.029 | 0.0 | 85.01 Neigh | 0.55339 | 0.55339 | 0.55339 | 0.0 | 7.80 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 1.71 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.021203 | 0.021203 | 0.021203 | 0.0 | 0.30 Other | | 0.3669 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516362 -312.22626 -312.22626 95.17312 -146.59868 5.9681905 426.14985 -312.22626 0 516400 -312.22745 -312.22745 -2.2307336 -5.0825087 -0.43024341 -1.1794486 -312.22745 0 516500 -312.2275 -312.2275 3.5344985 -0.63069356 6.2235783 5.0106107 -312.2275 0 516600 -312.22751 -312.22751 1.4793793 -2.948921 1.8627035 5.5243555 -312.22751 0 516700 -312.22752 -312.22752 0.22739464 1.1784832 -0.65923296 0.16293367 -312.22752 0 516800 -312.22752 -312.22752 0.16045031 0.38621615 0.16895452 -0.073819747 -312.22752 0 516900 -312.22752 -312.22752 0.072086664 0.27923602 0.072518562 -0.13549459 -312.22752 0 517000 -312.22752 -312.22752 0.0066753416 -0.014345324 0.086297538 -0.051926189 -312.22752 0 517100 -312.22752 -312.22752 0.01644087 0.021041026 0.011189912 0.017091672 -312.22752 0 517200 -312.22752 -312.22752 -4.7462239e-05 -8.2496488e-05 -1.1844393e-05 -4.8045837e-05 -312.22752 0 517289 -312.22752 -312.22752 -4.1304414e-09 -2.0642378e-08 3.8197366e-09 4.4313168e-09 -312.22752 0 Loop time of 15.401 on 1 procs for 927 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.226261912 -312.227516108 -312.227516108 Force two-norm initial, final = 0.566937 7.91992e-11 Force max component initial, final = 0.518141 2.51048e-11 Final line search alpha, max atom move = 1 2.51048e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.954 | 13.954 | 13.954 | 0.0 | 90.61 Neigh | 0.28608 | 0.28608 | 0.28608 | 0.0 | 1.86 Comm | 0.29226 | 0.29226 | 0.29226 | 0.0 | 1.90 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 0.01 Other | | 0.8661 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 52 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 : 517289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517289 -312.18262 -312.18262 18.539495 -207.44029 -5.3448725 268.40365 -312.18262 0 517300 -312.18309 -312.18309 52.725519 51.792155 81.09477 25.28963 -312.18309 0 517400 -312.18319 -312.18319 0.49086006 0.35904363 0.57887463 0.53466192 -312.18319 0 517500 -312.18319 -312.18319 -0.021904688 0.30929007 0.40020682 -0.77521096 -312.18319 0 517600 -312.18319 -312.18319 -0.091908003 -0.041910055 -0.13514334 -0.098670612 -312.18319 0 517700 -312.18319 -312.18319 0.042846654 0.035999576 0.020787327 0.071753059 -312.18319 0 517770 -312.18319 -312.18319 0.0047797297 0.0057266958 0.0067140366 0.0018984566 -312.18319 0 Loop time of 8.01455 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.182621236 -312.183194809 -312.183194809 Force two-norm initial, final = 0.424384 1.19762e-05 Force max component initial, final = 0.326394 8.16468e-06 Final line search alpha, max atom move = 1 8.16468e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3844 | 7.3844 | 7.3844 | 0.0 | 92.14 Neigh | 0.13344 | 0.13344 | 0.13344 | 0.0 | 1.66 Comm | 0.21042 | 0.21042 | 0.21042 | 0.0 | 2.63 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.01 Other | | 0.2852 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517770 -312.15731 -312.15731 33.832257 -61.889125 8.7676627 154.61823 -312.15731 0 517800 -312.15749 -312.15749 -7.1848116 -11.108926 -2.9974947 -7.448014 -312.15749 0 517900 -312.1575 -312.1575 0.45356579 -0.12468062 1.170516 0.31486203 -312.1575 0 518000 -312.1575 -312.1575 0.090084481 0.19660269 0.021067196 0.052583556 -312.1575 0 518100 -312.1575 -312.1575 0.03408967 -0.00014352234 0.084138011 0.018274523 -312.1575 0 518166 -312.1575 -312.1575 5.6829425e-05 -8.4806617e-05 0.00020427283 5.1022058e-05 -312.1575 0 Loop time of 6.6361 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.157307669 -312.157504851 -312.157504851 Force two-norm initial, final = 0.211702 4.26015e-07 Force max component initial, final = 0.188034 2.48429e-07 Final line search alpha, max atom move = 1 2.48429e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9993 | 5.9993 | 5.9993 | 0.0 | 90.40 Neigh | 0.10093 | 0.10093 | 0.10093 | 0.0 | 1.52 Comm | 0.12417 | 0.12417 | 0.12417 | 0.0 | 1.87 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.01 Other | | 0.4108 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518166 -312.15064 -312.15064 9.0717359 -24.443556 4.1790047 47.479759 -312.15064 0 518200 -312.15066 -312.15066 -0.57987061 -0.058006579 0.1139103 -1.7955155 -312.15066 0 518300 -312.15066 -312.15066 -0.045510973 0.07377208 -0.15962792 -0.050677076 -312.15066 0 518400 -312.15066 -312.15066 -0.0084807084 -0.020696854 -0.003991688 -0.00075358301 -312.15066 0 518500 -312.15066 -312.15066 -0.0012759858 0.00055170262 -0.002754962 -0.001624698 -312.15066 0 518600 -312.15066 -312.15066 4.6752501e-07 7.5083806e-07 -7.389367e-07 1.3906737e-06 -312.15066 0 518700 -312.15066 -312.15066 -2.312981e-09 2.3819405e-08 -3.6173838e-08 5.4154903e-09 -312.15066 0 518713 -312.15066 -312.15066 3.6845291e-08 8.0576276e-08 -1.5246095e-08 4.5205693e-08 -312.15066 0 Loop time of 9.02071 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.150635878 -312.150659414 -312.150659414 Force two-norm initial, final = 0.0680597 1.15815e-10 Force max component initial, final = 0.0577443 9.79992e-11 Final line search alpha, max atom move = 1 9.79992e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3379 | 8.3379 | 8.3379 | 0.0 | 92.43 Neigh | 0.051258 | 0.051258 | 0.051258 | 0.0 | 0.57 Comm | 0.16375 | 0.16375 | 0.16375 | 0.0 | 1.82 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.021453 | 0.021453 | 0.021453 | 0.0 | 0.24 Other | | 0.4461 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518713 -312.16234 -312.16234 -81.897357 -41.034143 -13.640769 -191.01716 -312.16234 0 518800 -312.16252 -312.16252 6.5715158 12.702966 0.17982343 6.831758 -312.16252 0 518900 -312.16253 -312.16253 0.44361235 0.67467979 1.2375035 -0.58134624 -312.16253 0 519000 -312.16253 -312.16253 -0.27287573 -0.17355486 -0.48626386 -0.15880845 -312.16253 0 519100 -312.16253 -312.16253 0.36274445 0.41660875 0.41955056 0.25207403 -312.16253 0 519200 -312.16253 -312.16253 -0.11749702 0.10325184 -0.11654895 -0.33919395 -312.16253 0 519300 -312.16253 -312.16253 -0.030614091 -0.045152502 -0.05057267 0.0038828993 -312.16253 0 519400 -312.16253 -312.16253 0.016394095 0.002491896 0.0086472455 0.038043143 -312.16253 0 519441 -312.16253 -312.16253 0.009453778 0.0072188737 0.0010202141 0.020122246 -312.16253 0 Loop time of 12.2979 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.162339853 -312.162532318 -312.162532318 Force two-norm initial, final = 0.242016 2.60957e-05 Force max component initial, final = 0.232317 2.44722e-05 Final line search alpha, max atom move = 1 2.44722e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.172 | 11.172 | 11.172 | 0.0 | 90.85 Neigh | 0.34788 | 0.34788 | 0.34788 | 0.0 | 2.83 Comm | 0.18093 | 0.18093 | 0.18093 | 0.0 | 1.47 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.017778 | 0.017778 | 0.017778 | 0.0 | 0.14 Other | | 0.5789 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 519441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519441 -312.194 -312.194 -122.14594 5.4745208 -51.742393 -320.16995 -312.194 0 519500 -312.19452 -312.19452 5.2638968 -1.1676453 3.624334 13.335002 -312.19452 0 519600 -312.19458 -312.19458 -0.095627049 0.36805973 -0.23059185 -0.42434903 -312.19458 0 519700 -312.19458 -312.19458 -0.55902176 -1.1490286 -0.43526527 -0.092771421 -312.19458 0 519800 -312.19458 -312.19458 1.0797417 1.0878038 1.4467411 0.70468036 -312.19458 0 519900 -312.19458 -312.19458 0.005562667 0.0044253702 0.0001862664 0.012076364 -312.19458 0 519942 -312.19458 -312.19458 0.0029337202 0.0027508793 0.0044368959 0.0016133855 -312.19458 0 Loop time of 8.64538 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.194003503 -312.194582776 -312.194582776 Force two-norm initial, final = 0.402595 1.18759e-05 Force max component initial, final = 0.389346 5.39451e-06 Final line search alpha, max atom move = 1 5.39451e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6636 | 7.6636 | 7.6636 | 0.0 | 88.64 Neigh | 0.45289 | 0.45289 | 0.45289 | 0.0 | 5.24 Comm | 0.30922 | 0.30922 | 0.30922 | 0.0 | 3.58 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.01 Other | | 0.2186 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519942 -312.24488 -312.24488 -80.138844 177.26823 -17.655199 -400.02957 -312.24488 0 520000 -312.24578 -312.24578 6.9376234 2.4250359 11.128438 7.2593964 -312.24578 0 520100 -312.24582 -312.24582 4.0062903 8.2328926 1.765001 2.0209772 -312.24582 0 520200 -312.24582 -312.24582 -0.77354976 1.4895729 -1.8092417 -2.0009805 -312.24582 0 520300 -312.24582 -312.24582 -0.13540527 -0.011361195 -0.31921173 -0.075642892 -312.24582 0 520400 -312.24582 -312.24582 -0.17975412 -0.17413944 -0.53893116 0.17380824 -312.24582 0 520485 -312.24582 -312.24582 0.0061791982 0.003512692 -0.00031594528 0.015340848 -312.24582 0 Loop time of 9.47467 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.244882831 -312.245823072 -312.245823072 Force two-norm initial, final = 0.544545 1.92322e-05 Force max component initial, final = 0.48635 1.86527e-05 Final line search alpha, max atom move = 1 1.86527e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3002 | 8.3002 | 8.3002 | 0.0 | 87.60 Neigh | 0.4498 | 0.4498 | 0.4498 | 0.0 | 4.75 Comm | 0.21844 | 0.21844 | 0.21844 | 0.0 | 2.31 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.23 Other | | 0.4845 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 520485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520485 -312.31295 -312.31295 -115.52648 136.59444 -24.146353 -459.02754 -312.31295 0 520500 -312.31412 -312.31412 -27.151155 -70.568979 -39.562733 28.678247 -312.31412 0 520600 -312.31444 -312.31444 -0.037132255 -1.5108557 -2.3020659 3.7015248 -312.31444 0 520700 -312.31444 -312.31444 -1.2308941 -1.7409643 -0.8443941 -1.107324 -312.31444 0 520800 -312.31444 -312.31444 0.47011636 0.4103704 0.9190156 0.080963075 -312.31444 0 520900 -312.31444 -312.31444 -0.048908026 0.01933833 -0.044216776 -0.12184563 -312.31444 0 520966 -312.31444 -312.31444 -0.0027516833 -0.0005396198 -0.038650233 0.030934803 -312.31444 0 Loop time of 8.28937 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.312949139 -312.314439175 -312.314439175 Force two-norm initial, final = 0.60308 6.23216e-05 Force max component initial, final = 0.558002 4.69772e-05 Final line search alpha, max atom move = 1 4.69772e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4061 | 7.4061 | 7.4061 | 0.0 | 89.35 Neigh | 0.32588 | 0.32588 | 0.32588 | 0.0 | 3.93 Comm | 0.18069 | 0.18069 | 0.18069 | 0.0 | 2.18 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.25 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.01 Other | | 0.3551 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 520966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520966 -312.39518 -312.39518 -105.25099 243.94084 -19.042822 -540.65099 -312.39518 0 521000 -312.39713 -312.39713 13.842635 18.174581 14.907757 8.4455683 -312.39713 0 521100 -312.39731 -312.39731 -1.7340655 -1.716327 -1.7034191 -1.7824504 -312.39731 0 521200 -312.39732 -312.39732 0.22143062 -0.067673509 0.58021608 0.15174928 -312.39732 0 521300 -312.39732 -312.39732 -0.035819493 -0.13068261 -0.02675506 0.049979194 -312.39732 0 521333 -312.39732 -312.39732 0.0033654085 0.003944898 0.0083835872 -0.0022322597 -312.39732 0 Loop time of 6.50174 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.395183405 -312.397317136 -312.397317136 Force two-norm initial, final = 0.744285 2.85416e-05 Force max component initial, final = 0.657097 1.01881e-05 Final line search alpha, max atom move = 1 1.01881e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.541 | 5.541 | 5.541 | 0.0 | 85.22 Neigh | 0.38201 | 0.38201 | 0.38201 | 0.0 | 5.88 Comm | 0.28206 | 0.28206 | 0.28206 | 0.0 | 4.34 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.01 Other | | 0.2958 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 521333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521333 -312.48857 -312.48857 -90.502202 304.03209 1.9678535 -577.50655 -312.48857 0 521400 -312.49115 -312.49115 34.181624 -6.2874658 35.596526 73.235812 -312.49115 0 521500 -312.49119 -312.49119 0.65304517 -2.14479 1.1596191 2.9443063 -312.49119 0 521600 -312.4912 -312.4912 0.013665483 0.074274833 -1.5122225 1.4789441 -312.4912 0 521700 -312.4912 -312.4912 -0.76503101 -1.3591546 -0.46515147 -0.47078694 -312.4912 0 521800 -312.4912 -312.4912 -0.024700724 -0.035775373 -0.0032863297 -0.03504047 -312.4912 0 521900 -312.4912 -312.4912 -0.00082794964 -0.0013465693 0.00089375663 -0.0020310363 -312.4912 0 522000 -312.4912 -312.4912 -1.331709e-05 -1.9879603e-05 -1.8943067e-05 -1.1285991e-06 -312.4912 0 522018 -312.4912 -312.4912 -7.8732085e-05 0.00010569421 -0.00013979444 -0.00020209603 -312.4912 0 Loop time of 11.8269 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.488566078 -312.491196694 -312.491196694 Force two-norm initial, final = 0.819356 3.26584e-07 Force max component initial, final = 0.701761 2.4562e-07 Final line search alpha, max atom move = 1 2.4562e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 89.56 Neigh | 0.36966 | 0.36966 | 0.36966 | 0.0 | 3.13 Comm | 0.25824 | 0.25824 | 0.25824 | 0.0 | 2.18 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.01 Other | | 0.6053 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 522018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522018 -312.58937 -312.58937 -98.170698 317.27893 7.0105154 -618.80154 -312.58937 0 522100 -312.59246 -312.59246 2.2355836 4.2279733 9.5981515 -7.1193739 -312.59246 0 522200 -312.59253 -312.59253 7.4396732 7.6692491 8.1462248 6.5035457 -312.59253 0 522300 -312.59254 -312.59254 -0.29556314 -0.44775717 -1.0364342 0.59750194 -312.59254 0 522400 -312.59254 -312.59254 0.17234878 0.3020865 0.088604255 0.1263556 -312.59254 0 522500 -312.59254 -312.59254 0.091831158 0.097607851 0.085461848 0.092423776 -312.59254 0 522600 -312.59254 -312.59254 0.00085593123 0.00094276858 0.001371528 0.00025349715 -312.59254 0 522700 -312.59254 -312.59254 1.2477494e-05 7.3094177e-05 3.2126015e-05 -6.778771e-05 -312.59254 0 522709 -312.59254 -312.59254 -3.961042e-05 -1.8865706e-05 -3.2322083e-05 -6.7643469e-05 -312.59254 0 Loop time of 11.9962 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.589369981 -312.59253613 -312.59253613 Force two-norm initial, final = 0.873556 9.91018e-08 Force max component initial, final = 0.751815 8.21977e-08 Final line search alpha, max atom move = 1 8.21977e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.664 | 10.664 | 10.664 | 0.0 | 88.89 Neigh | 0.60394 | 0.60394 | 0.60394 | 0.0 | 5.03 Comm | 0.20721 | 0.20721 | 0.20721 | 0.0 | 1.73 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.01 Other | | 0.5199 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 116 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 : 522709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522709 -312.69308 -312.69308 -86.447522 320.11872 44.631351 -624.09263 -312.69308 0 522800 -312.69628 -312.69628 5.4228939 3.4592236 11.783485 1.025973 -312.69628 0 522900 -312.69632 -312.69632 0.21291096 -0.035451885 0.21792837 0.45625638 -312.69632 0 523000 -312.69632 -312.69632 -0.42209575 -0.18094062 -0.92490927 -0.16043736 -312.69632 0 523100 -312.69632 -312.69632 -0.17556999 -0.035612592 -0.54949712 0.058399742 -312.69632 0 523200 -312.69632 -312.69632 -0.0026164294 0.21296385 -0.10188104 -0.1189321 -312.69632 0 523300 -312.69632 -312.69632 0.016744164 0.0051192577 0.034266726 0.010846509 -312.69632 0 523384 -312.69632 -312.69632 0.027751505 0.024104789 0.013534581 0.045615144 -312.69632 0 Loop time of 11.6554 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.69307917 -312.696317772 -312.696317772 Force two-norm initial, final = 0.883032 6.66188e-05 Force max component initial, final = 0.758082 5.54214e-05 Final line search alpha, max atom move = 1 5.54214e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.385 | 10.385 | 10.385 | 0.0 | 89.10 Neigh | 0.55399 | 0.55399 | 0.55399 | 0.0 | 4.75 Comm | 0.17241 | 0.17241 | 0.17241 | 0.0 | 1.48 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.01 Other | | 0.5422 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 523384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523384 -312.79333 -312.79333 -134.49727 232.70247 19.48992 -655.6842 -312.79333 0 523400 -312.79588 -312.79588 -164.30757 -181.89418 -140.84846 -170.18006 -312.79588 0 523500 -312.79664 -312.79664 5.7375106 3.9437125 -43.928565 57.197384 -312.79664 0 523600 -312.79669 -312.79669 1.0159159 1.1455953 -0.99568031 2.8978327 -312.79669 0 523700 -312.79669 -312.79669 0.26827046 -0.16456844 -1.0133808 1.9827606 -312.79669 0 523800 -312.79669 -312.79669 -0.046106796 -0.0065452376 0.022622649 -0.1543978 -312.79669 0 523900 -312.79669 -312.79669 0.014325363 0.012880624 0.019043017 0.011052447 -312.79669 0 523943 -312.79669 -312.79669 0.00019222425 0.00018365951 0.00017621727 0.00021679598 -312.79669 0 Loop time of 9.75377 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.79333485 -312.796689636 -312.796689636 Force two-norm initial, final = 0.874252 5.7842e-07 Force max component initial, final = 0.796333 2.63351e-07 Final line search alpha, max atom move = 1 2.63351e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5437 | 8.5437 | 8.5437 | 0.0 | 87.59 Neigh | 0.57613 | 0.57613 | 0.57613 | 0.0 | 5.91 Comm | 0.17115 | 0.17115 | 0.17115 | 0.0 | 1.75 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.01 Other | | 0.4614 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 109 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 : 523943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523943 -312.88419 -312.88419 -134.9688 178.43944 8.2590347 -591.60488 -312.88419 0 524000 -312.8869 -312.8869 0.091504791 -16.914936 0.35667437 16.832776 -312.8869 0 524100 -312.88717 -312.88717 -3.1484013 2.7150043 -9.6811177 -2.4790906 -312.88717 0 524200 -312.88717 -312.88717 -0.032151056 1.7998262 -0.046604783 -1.8496746 -312.88717 0 524300 -312.88717 -312.88717 -1.0724386 -2.0501882 -1.7728455 0.6057177 -312.88717 0 524400 -312.88717 -312.88717 0.35038447 0.26935356 0.36206116 0.4197387 -312.88717 0 524500 -312.88717 -312.88717 -0.26895492 -0.19139269 -0.17002099 -0.44545107 -312.88717 0 524600 -312.88717 -312.88717 0.14046836 0.21962363 0.13315588 0.068625558 -312.88717 0 524700 -312.88717 -312.88717 0.0026067837 0.023346459 -0.073441788 0.05791568 -312.88717 0 524800 -312.88717 -312.88717 0.0012497175 0.0016959809 0.0011677598 0.000885412 -312.88717 0 524900 -312.88717 -312.88717 1.9919027e-06 1.1275283e-06 9.4786076e-07 3.9003191e-06 -312.88717 0 524982 -312.88717 -312.88717 1.0338459e-06 1.1965934e-06 9.603432e-07 9.4460107e-07 -312.88717 0 Loop time of 17.7165 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.88419257 -312.887174168 -312.887174168 Force two-norm initial, final = 0.777329 2.19148e-09 Force max component initial, final = 0.718354 1.45225e-09 Final line search alpha, max atom move = 1 1.45225e-09 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.666 | 15.666 | 15.666 | 0.0 | 88.43 Neigh | 0.65692 | 0.65692 | 0.65692 | 0.0 | 3.71 Comm | 0.31431 | 0.31431 | 0.31431 | 0.0 | 1.77 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 0.01 Other | | 1.076 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 111 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 : 524982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524982 -312.96048 -312.96048 -131.38499 76.296067 1.1794283 -471.63045 -312.96048 0 525000 -312.96203 -312.96203 3.1696115 21.973884 -20.320431 7.8553809 -312.96203 0 525100 -312.96233 -312.96233 -2.6602018 -7.7032853 7.1221581 -7.3994781 -312.96233 0 525200 -312.96235 -312.96235 0.78521012 1.0411437 2.6408956 -1.3264089 -312.96235 0 525300 -312.96235 -312.96235 -0.94053142 0.50789257 -1.8840155 -1.4454713 -312.96235 0 525400 -312.96235 -312.96235 -0.020138296 -0.294912 0.051768459 0.18272865 -312.96235 0 525496 -312.96235 -312.96235 0.003560738 0.0082623833 0.0048566641 -0.0024368335 -312.96235 0 Loop time of 9.04415 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.960481215 -312.962352438 -312.962352438 Force two-norm initial, final = 0.604114 1.72184e-05 Force max component initial, final = 0.572516 1.00266e-05 Final line search alpha, max atom move = 1 1.00266e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6413 | 7.6413 | 7.6413 | 0.0 | 84.49 Neigh | 0.60738 | 0.60738 | 0.60738 | 0.0 | 6.72 Comm | 0.22582 | 0.22582 | 0.22582 | 0.0 | 2.50 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.01 Other | | 0.5684 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25225 ave 25225 max 25225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25225 Ave neighs/atom = 217.457 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525496 -313.01376 -313.01376 -104.01339 37.544871 69.698401 -419.28344 -313.01376 0 525500 -313.0144 -313.0144 84.637734 101.6926 45.420073 106.80052 -313.0144 0 525600 -313.01489 -313.01489 9.4042268 18.500555 10.929012 -1.2168864 -313.01489 0 525700 -313.01492 -313.01492 0.4046071 0.5287461 0.86022195 -0.17514674 -313.01492 0 525800 -313.01492 -313.01492 0.12981094 0.26683014 0.17570874 -0.053106067 -313.01492 0 525900 -313.01492 -313.01492 0.07593153 -0.075789089 0.47404048 -0.1704568 -313.01492 0 526000 -313.01492 -313.01492 0.0074048511 0.01193618 0.0045065113 0.005771862 -313.01492 0 526100 -313.01492 -313.01492 0.0012038077 0.0010778494 0.002437727 9.584679e-05 -313.01492 0 526134 -313.01492 -313.01492 1.6510144e-05 -2.7062603e-05 2.956894e-05 4.7024097e-05 -313.01492 0 Loop time of 10.8764 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.013759884 -313.014917058 -313.014917058 Force two-norm initial, final = 0.531729 1.93698e-07 Force max component initial, final = 0.508875 5.70791e-08 Final line search alpha, max atom move = 1 5.70791e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8506 | 9.8506 | 9.8506 | 0.0 | 90.57 Neigh | 0.30761 | 0.30761 | 0.30761 | 0.0 | 2.83 Comm | 0.26685 | 0.26685 | 0.26685 | 0.0 | 2.45 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.01 Other | | 0.4498 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 73 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 : 526134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526134 -313.03951 -313.03951 -29.834242 -36.626236 99.040885 -151.91738 -313.03951 0 526200 -313.03972 -313.03972 -1.2731597 -4.1627505 -4.793504 5.1367755 -313.03972 0 526300 -313.03973 -313.03973 0.071459863 1.4581556 -0.33259376 -0.91118227 -313.03973 0 526400 -313.03973 -313.03973 -2.1998493 -0.42886015 -3.039736 -3.1309519 -313.03973 0 526500 -313.03973 -313.03973 0.88642997 1.187966 0.76368913 0.7076348 -313.03973 0 526600 -313.03973 -313.03973 -0.0016007746 0.033434786 -0.0079363366 -0.030300773 -313.03973 0 526632 -313.03973 -313.03973 5.15958e-05 -0.00052942595 0.00043467453 0.00024953882 -313.03973 0 Loop time of 8.44465 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.039508783 -313.039733339 -313.039733339 Force two-norm initial, final = 0.232023 1.13857e-06 Force max component initial, final = 0.184351 6.42447e-07 Final line search alpha, max atom move = 1 6.42447e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5317 | 7.5317 | 7.5317 | 0.0 | 89.19 Neigh | 0.25601 | 0.25601 | 0.25601 | 0.0 | 3.03 Comm | 0.13939 | 0.13939 | 0.13939 | 0.0 | 1.65 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.017303 | 0.017303 | 0.017303 | 0.0 | 0.20 Other | | 0.5001 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 526632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526632 -313.03557 -313.03557 6.3603226 -129.72595 124.48794 24.318977 -313.03557 0 526700 -313.03561 -313.03561 -1.5474103 0.13421327 -0.94210561 -3.8343385 -313.03561 0 526800 -313.03562 -313.03562 -1.8831573 -1.4470309 -2.2537762 -1.9486648 -313.03562 0 526900 -313.03562 -313.03562 -0.52310414 -0.2802681 0.36336146 -1.6524058 -313.03562 0 527000 -313.03562 -313.03562 -0.049476278 -0.063979101 -0.075072311 -0.0093774221 -313.03562 0 527100 -313.03562 -313.03562 0.025415923 0.02223861 0.0054398993 0.048569259 -313.03562 0 527199 -313.03562 -313.03562 -0.0032709609 -0.0052944024 -0.0021960738 -0.0023224066 -313.03562 0 Loop time of 9.2865 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.035573244 -313.035616175 -313.035616175 Force two-norm initial, final = 0.220918 7.51943e-06 Force max component initial, final = 0.157415 6.42539e-06 Final line search alpha, max atom move = 1 6.42539e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5906 | 8.5906 | 8.5906 | 0.0 | 92.51 Neigh | 0.023755 | 0.023755 | 0.023755 | 0.0 | 0.26 Comm | 0.050153 | 0.050153 | 0.050153 | 0.0 | 0.54 Output | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.22 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.6003 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 527199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527199 -313.00471 -313.00471 -0.48086357 -225.36017 136.7749 87.142689 -313.00471 0 527200 -313.00476 -313.00476 0.60482224 13.120179 16.195994 -27.501706 -313.00476 0 527300 -313.00494 -313.00494 -0.10204294 -1.0609408 0.66061744 0.094194545 -313.00494 0 527400 -313.00494 -313.00494 -0.094243685 0.050657604 0.35160296 -0.68499162 -313.00494 0 527500 -313.00494 -313.00494 0.023461834 -0.20955356 -0.19763865 0.4775777 -313.00494 0 527600 -313.00494 -313.00494 0.19575467 0.35985718 0.038553531 0.1888533 -313.00494 0 527700 -313.00494 -313.00494 -0.074101782 -0.13720122 0.0075489473 -0.092653076 -313.00494 0 527800 -313.00494 -313.00494 -0.0039074702 0.0048419265 -0.015814117 -0.00075022036 -313.00494 0 527885 -313.00494 -313.00494 0.010083696 0.024623753 0.0047695717 0.00085776484 -313.00494 0 Loop time of 11.4349 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.004707186 -313.004944021 -313.004944021 Force two-norm initial, final = 0.342575 3.16721e-05 Force max component initial, final = 0.273465 2.98865e-05 Final line search alpha, max atom move = 1 2.98865e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 92.26 Neigh | 0.092105 | 0.092105 | 0.092105 | 0.0 | 0.81 Comm | 0.15901 | 0.15901 | 0.15901 | 0.0 | 1.39 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.01 Other | | 0.6322 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 527885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527885 -312.95219 -312.95219 107.50021 -216.28995 175.67383 363.11674 -312.95219 0 527900 -312.95309 -312.95309 -6.4304812 -117.85262 55.685651 42.875527 -312.95309 0 528000 -312.95333 -312.95333 0.99756464 -16.077768 9.6823201 9.3881415 -312.95333 0 528100 -312.95335 -312.95335 -0.26801085 -0.12527715 -1.8592604 1.180505 -312.95335 0 528200 -312.95335 -312.95335 0.56233181 1.2328873 -0.83977617 1.2938843 -312.95335 0 528300 -312.95335 -312.95335 0.10965885 0.16963919 -0.06896837 0.22830574 -312.95335 0 528400 -312.95335 -312.95335 -0.053598571 -0.12891772 -0.054930384 0.023052392 -312.95335 0 528442 -312.95335 -312.95335 -0.0088838532 -0.00021366284 0.016548107 -0.042986003 -312.95335 0 Loop time of 9.62351 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.952185674 -312.95334885 -312.95334885 Force two-norm initial, final = 0.567462 7.1235e-05 Force max component initial, final = 0.440627 5.21577e-05 Final line search alpha, max atom move = 1 5.21577e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4007 | 8.4007 | 8.4007 | 0.0 | 87.29 Neigh | 0.48475 | 0.48475 | 0.48475 | 0.0 | 5.04 Comm | 0.21022 | 0.21022 | 0.21022 | 0.0 | 2.18 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.01 Other | | 0.5266 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528442 -312.88789 -312.88789 94.769721 -273.94183 190.43953 367.81146 -312.88789 0 528500 -312.88929 -312.88929 -10.930717 -5.6096917 -16.705293 -10.477166 -312.88929 0 528600 -312.88935 -312.88935 -1.0565522 -1.029789 -0.92323205 -1.2166354 -312.88935 0 528700 -312.88935 -312.88935 1.725955 1.7061179 2.8551046 0.61664245 -312.88935 0 528800 -312.88935 -312.88935 -0.97622134 -0.66196833 -1.1202465 -1.1464492 -312.88935 0 528900 -312.88935 -312.88935 0.097578759 -0.011968671 0.33751509 -0.03281014 -312.88935 0 529000 -312.88935 -312.88935 0.0080614908 0.19249894 -0.078039705 -0.090274766 -312.88935 0 529100 -312.88935 -312.88935 0.017378828 0.026739003 0.073722487 -0.048325007 -312.88935 0 529200 -312.88935 -312.88935 0.087225708 0.12324626 -0.10519296 0.24362383 -312.88935 0 529300 -312.88935 -312.88935 0.028897066 -0.023254906 0.077152452 0.032793651 -312.88935 0 529394 -312.88935 -312.88935 0.010154994 -0.010499959 0.001948619 0.03901632 -312.88935 0 Loop time of 16.175 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.887885667 -312.889348437 -312.889348437 Force two-norm initial, final = 0.620543 5.60097e-05 Force max component initial, final = 0.446406 4.73492e-05 Final line search alpha, max atom move = 1 4.73492e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.524 | 14.524 | 14.524 | 0.0 | 89.79 Neigh | 0.41431 | 0.41431 | 0.41431 | 0.0 | 2.56 Comm | 0.29257 | 0.29257 | 0.29257 | 0.0 | 1.81 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0019643 | 0.0019643 | 0.0019643 | 0.0 | 0.01 Other | | 0.9418 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 77 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 : 529394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529394 -312.81746 -312.81746 142.50067 -292.83464 178.68889 541.64777 -312.81746 0 529400 -312.81871 -312.81871 21.309558 2.2292629 21.100083 40.599328 -312.81871 0 529500 -312.81946 -312.81946 -1.6537821 -3.0120861 -1.4064946 -0.54276547 -312.81946 0 529600 -312.81946 -312.81946 0.56296596 0.83450474 0.32470839 0.52968474 -312.81946 0 529700 -312.81946 -312.81946 -0.1334215 0.041967216 0.5447487 -0.98698041 -312.81946 0 529800 -312.81946 -312.81946 -0.026864445 -0.17262915 -0.090882528 0.18291834 -312.81946 0 529900 -312.81946 -312.81946 -0.015135891 -0.04397303 -0.048504351 0.047069709 -312.81946 0 529971 -312.81946 -312.81946 -0.0015892841 -0.0020210044 0.0061429789 -0.008889827 -312.81946 0 Loop time of 9.84426 on 1 procs for 577 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 = -312.817464749 -312.81946154 -312.81946154 Force two-norm initial, final = 0.796714 1.63986e-05 Force max component initial, final = 0.657501 1.079e-05 Final line search alpha, max atom move = 1 1.079e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8684 | 8.8684 | 8.8684 | 0.0 | 90.09 Neigh | 0.28543 | 0.28543 | 0.28543 | 0.0 | 2.90 Comm | 0.19691 | 0.19691 | 0.19691 | 0.0 | 2.00 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.01 Other | | 0.4921 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 529971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529971 -312.74701 -312.74701 103.38027 -299.89662 122.96546 487.07197 -312.74701 0 530000 -312.74861 -312.74861 12.102114 40.601952 45.002829 -49.298437 -312.74861 0 530100 -312.74879 -312.74879 -0.052803239 -0.12157573 -0.71468669 0.67785271 -312.74879 0 530200 -312.74879 -312.74879 0.33297515 0.95463465 0.99033579 -0.94604501 -312.74879 0 530300 -312.74879 -312.74879 0.16923381 0.074030673 0.23897893 0.19469184 -312.74879 0 530400 -312.74879 -312.74879 -0.035384003 -0.0022374486 -0.032424478 -0.071490082 -312.74879 0 530500 -312.74879 -312.74879 -0.0010434708 -0.0009835615 -0.00057528029 -0.0015715707 -312.74879 0 530600 -312.74879 -312.74879 -1.5165851e-05 -1.1066731e-05 -1.5391694e-05 -1.903913e-05 -312.74879 0 530700 -312.74879 -312.74879 1.094749e-06 -3.3731899e-07 2.398744e-06 1.222822e-06 -312.74879 0 530800 -312.74879 -312.74879 7.070467e-09 -2.2908317e-09 7.9702289e-09 1.5532004e-08 -312.74879 0 530900 -312.74879 -312.74879 1.0778517e-10 -4.3355492e-10 -3.8134984e-09 4.5704089e-09 -312.74879 0 530907 -312.74879 -312.74879 -6.8383187e-10 -2.3976744e-09 1.5818991e-09 -1.2357204e-09 -312.74879 0 Loop time of 15.5637 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.747009951 -312.74878799 -312.74878799 Force two-norm initial, final = 0.7293 4.13974e-12 Force max component initial, final = 0.591372 2.91233e-12 Final line search alpha, max atom move = 1 2.91233e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.133 | 14.133 | 14.133 | 0.0 | 90.81 Neigh | 0.24092 | 0.24092 | 0.24092 | 0.0 | 1.55 Comm | 0.30445 | 0.30445 | 0.30445 | 0.0 | 1.96 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 0.8827 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 52 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 : 530907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530907 -312.68149 -312.68149 110.74638 -231.30129 93.381843 470.15857 -312.68149 0 531000 -312.6832 -312.6832 -0.38053041 23.028872 -9.0639983 -15.106465 -312.6832 0 531100 -312.68323 -312.68323 -1.7859287 0.4717185 -0.70793758 -5.121567 -312.68323 0 531200 -312.68323 -312.68323 0.30224775 -0.52501942 1.4496362 -0.017873516 -312.68323 0 531300 -312.68323 -312.68323 0.025411005 0.049345542 0.019509723 0.0073777506 -312.68323 0 531400 -312.68323 -312.68323 0.031551641 -0.02579502 0.04858495 0.071864993 -312.68323 0 531500 -312.68323 -312.68323 -0.0016528465 -0.010119615 0.0016984304 0.0034626456 -312.68323 0 531600 -312.68323 -312.68323 -0.0001335721 9.0584707e-06 -0.00019579071 -0.00021398406 -312.68323 0 531700 -312.68323 -312.68323 -4.411304e-08 -1.8424595e-08 8.8379649e-09 -1.2275249e-07 -312.68323 0 531740 -312.68323 -312.68323 -6.5257331e-08 -7.4896779e-08 -5.0621828e-08 -7.0253385e-08 -312.68323 0 Loop time of 13.9663 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.681487671 -312.683232178 -312.683232178 Force two-norm initial, final = 0.664545 1.61182e-10 Force max component initial, final = 0.570925 9.09847e-11 Final line search alpha, max atom move = 1 9.09847e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.467 | 12.467 | 12.467 | 0.0 | 89.26 Neigh | 0.37061 | 0.37061 | 0.37061 | 0.0 | 2.65 Comm | 0.28439 | 0.28439 | 0.28439 | 0.0 | 2.04 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.01 Other | | 0.8424 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 531740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531740 -312.62685 -312.62685 29.066145 -291.89151 68.432485 310.65746 -312.62685 0 531800 -312.62776 -312.62776 -13.428734 -28.843856 2.1717009 -13.614049 -312.62776 0 531900 -312.6278 -312.6278 -0.25309684 3.7484606 -2.8477041 -1.660047 -312.6278 0 532000 -312.6278 -312.6278 -1.066038 -1.4916832 -0.88274194 -0.82368899 -312.6278 0 532100 -312.6278 -312.6278 0.015003906 0.021713581 0.026243708 -0.0029455707 -312.6278 0 532200 -312.6278 -312.6278 -0.0016389393 -0.016802144 0.0048580719 0.0070272542 -312.6278 0 532300 -312.6278 -312.6278 -0.00034039458 -0.00014960492 -0.00068139865 -0.00019018018 -312.6278 0 532362 -312.6278 -312.6278 -7.0567041e-07 4.3779471e-06 4.4806497e-08 -6.5397648e-06 -312.6278 0 Loop time of 10.5503 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.626854313 -312.627797519 -312.627797519 Force two-norm initial, final = 0.539627 1.27941e-08 Force max component initial, final = 0.377315 7.94195e-09 Final line search alpha, max atom move = 1 7.94195e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6409 | 9.6409 | 9.6409 | 0.0 | 91.38 Neigh | 0.24899 | 0.24899 | 0.24899 | 0.0 | 2.36 Comm | 0.15078 | 0.15078 | 0.15078 | 0.0 | 1.43 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.5082 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 532362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532362 -312.58491 -312.58491 51.869767 -237.89594 72.595637 320.9096 -312.58491 0 532400 -312.58556 -312.58556 10.976261 0.87885715 64.766854 -32.716929 -312.58556 0 532500 -312.58562 -312.58562 -3.4301633 -5.9123328 -1.4519319 -2.9262252 -312.58562 0 532600 -312.58562 -312.58562 1.8870496 1.2186543 2.0652383 2.3772561 -312.58562 0 532700 -312.58562 -312.58562 0.65833273 0.35339779 0.94101975 0.68058065 -312.58562 0 532800 -312.58562 -312.58562 0.052642973 -0.011489648 0.19066288 -0.021244308 -312.58562 0 532900 -312.58562 -312.58562 0.13698097 0.23225503 0.12876046 0.049927433 -312.58562 0 533000 -312.58562 -312.58562 0.00046815565 0.00050712112 -0.00023620217 0.001133548 -312.58562 0 533100 -312.58562 -312.58562 -1.7304697e-06 1.4348365e-05 2.1954762e-05 -4.1494537e-05 -312.58562 0 533196 -312.58562 -312.58562 -9.887092e-10 2.9187536e-09 -3.5698789e-09 -2.3150022e-09 -312.58562 0 Loop time of 13.926 on 1 procs for 834 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.58490849 -312.585620736 -312.585620736 Force two-norm initial, final = 0.504105 4.55477e-11 Force max component initial, final = 0.389796 1.01733e-11 Final line search alpha, max atom move = 1 1.01733e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.767 | 12.767 | 12.767 | 0.0 | 91.68 Neigh | 0.17999 | 0.17999 | 0.17999 | 0.0 | 1.29 Comm | 0.25858 | 0.25858 | 0.25858 | 0.0 | 1.86 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0016842 | 0.0016842 | 0.0016842 | 0.0 | 0.01 Other | | 0.7181 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533196 -312.55753 -312.55753 6.6894535 -181.72923 46.45902 155.33857 -312.55753 0 533200 -312.55771 -312.55771 -6.4083963 28.864707 -35.276161 -12.813735 -312.55771 0 533300 -312.55778 -312.55778 -0.32974513 -0.93593174 1.746406 -1.7997097 -312.55778 0 533400 -312.55778 -312.55778 -0.56413245 -0.76747568 -1.4223365 0.49741488 -312.55778 0 533500 -312.55778 -312.55778 -0.0081303291 -1.0341629e-05 -0.10417135 0.079790704 -312.55778 0 533600 -312.55778 -312.55778 0.043347724 0.043799285 0.034935897 0.051307989 -312.55778 0 533700 -312.55778 -312.55778 0.00029055078 0.00023889564 0.00031159311 0.00032116359 -312.55778 0 533800 -312.55778 -312.55778 4.6174187e-05 5.9865409e-05 2.5530681e-05 5.3126471e-05 -312.55778 0 533900 -312.55778 -312.55778 6.4165561e-10 -3.0641445e-07 1.883906e-07 1.1994882e-07 -312.55778 0 534000 -312.55778 -312.55778 1.1528568e-08 7.3386072e-09 3.0647923e-08 -3.4008268e-09 -312.55778 0 534042 -312.55778 -312.55778 -1.1158264e-08 -5.6418615e-09 -7.7067344e-09 -2.0126195e-08 -312.55778 0 Loop time of 13.9758 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.557533883 -312.557779929 -312.557779929 Force two-norm initial, final = 0.303141 3.2419e-11 Force max component initial, final = 0.220766 2.44476e-11 Final line search alpha, max atom move = 1 2.44476e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.925 | 12.925 | 12.925 | 0.0 | 92.48 Neigh | 0.076128 | 0.076128 | 0.076128 | 0.0 | 0.54 Comm | 0.23338 | 0.23338 | 0.23338 | 0.0 | 1.67 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.058832 | 0.058832 | 0.058832 | 0.0 | 0.42 Other | | 0.682 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534042 -312.54527 -312.54527 41.347683 10.984367 21.479974 91.578708 -312.54527 0 534100 -312.54534 -312.54534 0.30063997 2.7071673 -0.56338563 -1.2418618 -312.54534 0 534200 -312.54534 -312.54534 0.18979841 -0.14040218 0.13417208 0.57562532 -312.54534 0 534300 -312.54534 -312.54534 -0.14548376 -0.08934999 -0.38334105 0.036239776 -312.54534 0 534400 -312.54534 -312.54534 0.20349747 -0.23593801 0.73186794 0.11456249 -312.54534 0 534500 -312.54534 -312.54534 0.002450598 0.0048720568 -0.00062768977 0.003107427 -312.54534 0 534538 -312.54534 -312.54534 0.00043609431 0.00029402145 0.00059710687 0.00041715461 -312.54534 0 Loop time of 8.24072 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.545267586 -312.545342738 -312.545342738 Force two-norm initial, final = 0.12054 2.48546e-06 Force max component initial, final = 0.111253 7.25424e-07 Final line search alpha, max atom move = 1 7.25424e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4835 | 7.4835 | 7.4835 | 0.0 | 90.81 Neigh | 0.15931 | 0.15931 | 0.15931 | 0.0 | 1.93 Comm | 0.1905 | 0.1905 | 0.1905 | 0.0 | 2.31 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.4062 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534538 -312.54908 -312.54908 -19.200342 -24.267819 -5.2827925 -28.050413 -312.54908 0 534600 -312.54909 -312.54909 0.12860384 1.0488252 -0.19322334 -0.46979039 -312.54909 0 534700 -312.54909 -312.54909 -0.11544186 0.074483148 0.26837106 -0.6891798 -312.54909 0 534800 -312.54909 -312.54909 -0.012846039 -0.066009336 -0.056630278 0.084101496 -312.54909 0 534900 -312.54909 -312.54909 -0.010614981 -0.013596623 -0.010701894 -0.007546426 -312.54909 0 535000 -312.54909 -312.54909 -2.8506168e-05 -1.6199679e-05 -4.055213e-05 -2.8766695e-05 -312.54909 0 535100 -312.54909 -312.54909 -1.8586959e-05 -2.2139723e-05 1.2396e-05 -4.6017153e-05 -312.54909 0 535200 -312.54909 -312.54909 -4.1111417e-08 -1.2335301e-07 -8.6311325e-08 8.6330089e-08 -312.54909 0 535244 -312.54909 -312.54909 4.1976832e-09 1.4941131e-09 1.3567974e-09 9.742139e-09 -312.54909 0 Loop time of 11.6415 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.549081942 -312.549094834 -312.549094834 Force two-norm initial, final = 0.0476686 1.35357e-11 Force max component initial, final = 0.0340786 1.18356e-11 Final line search alpha, max atom move = 1 1.18356e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.753 | 10.753 | 10.753 | 0.0 | 92.37 Neigh | 0.046066 | 0.046066 | 0.046066 | 0.0 | 0.40 Comm | 0.17196 | 0.17196 | 0.17196 | 0.0 | 1.48 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.021811 | 0.021811 | 0.021811 | 0.0 | 0.19 Other | | 0.6482 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535244 -312.56968 -312.56968 -67.895334 2.3296899 -38.721737 -167.29396 -312.56968 0 535300 -312.56985 -312.56985 -0.87446155 -3.6951424 -1.7820694 2.8538271 -312.56985 0 535400 -312.56986 -312.56986 0.89943798 0.48372559 1.8040531 0.41053531 -312.56986 0 535500 -312.56986 -312.56986 0.30493765 0.76813582 0.12117533 0.025501811 -312.56986 0 535600 -312.56986 -312.56986 0.13480535 0.27825059 0.25368652 -0.12752105 -312.56986 0 535700 -312.56986 -312.56986 0.0062766033 -0.0078119555 0.0091253607 0.017516405 -312.56986 0 535746 -312.56986 -312.56986 0.010859564 0.019680093 0.00061294843 0.012285651 -312.56986 0 Loop time of 8.52732 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.569677885 -312.56986072 -312.56986072 Force two-norm initial, final = 0.214474 2.8316e-05 Force max component initial, final = 0.203241 2.39063e-05 Final line search alpha, max atom move = 1 2.39063e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6773 | 7.6773 | 7.6773 | 0.0 | 90.03 Neigh | 0.15075 | 0.15075 | 0.15075 | 0.0 | 1.77 Comm | 0.18353 | 0.18353 | 0.18353 | 0.0 | 2.15 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.01 Other | | 0.5146 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 32 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 : 535746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535746 -312.60594 -312.60594 -74.060026 106.33823 -64.133426 -264.38488 -312.60594 0 535800 -312.60638 -312.60638 -1.8604419 -6.0537984 -6.0114845 6.4839572 -312.60638 0 535900 -312.6064 -312.6064 0.019482212 0.2386525 -0.20381936 0.023613505 -312.6064 0 536000 -312.6064 -312.6064 -0.0350039 0.062886295 -0.083482745 -0.08441525 -312.6064 0 536077 -312.6064 -312.6064 0.0090332392 -0.0030259582 0.03443367 -0.0043079937 -312.6064 0 Loop time of 5.73732 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.605937862 -312.606404397 -312.606404397 Force two-norm initial, final = 0.364254 4.3055e-05 Force max component initial, final = 0.321162 4.18257e-05 Final line search alpha, max atom move = 1 4.18257e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2093 | 5.2093 | 5.2093 | 0.0 | 90.80 Neigh | 0.21596 | 0.21596 | 0.21596 | 0.0 | 3.76 Comm | 0.061453 | 0.061453 | 0.061453 | 0.0 | 1.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.021043 | 0.021043 | 0.021043 | 0.0 | 0.37 Other | | 0.2295 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536077 -312.65544 -312.65544 -62.709872 212.54688 -80.714485 -319.96201 -312.65544 0 536100 -312.65617 -312.65617 -39.940903 -52.709215 -61.324068 -5.7894259 -312.65617 0 536200 -312.65623 -312.65623 -3.2997447 -3.23609 -5.4308404 -1.2323037 -312.65623 0 536300 -312.65624 -312.65624 -0.38897335 -1.7908639 0.2564713 0.36747257 -312.65624 0 536400 -312.65624 -312.65624 0.51648047 0.3747076 0.92104554 0.25368827 -312.65624 0 536500 -312.65624 -312.65624 -0.00061669284 -0.0033848913 -0.0062288415 0.0077636542 -312.65624 0 536600 -312.65624 -312.65624 -3.0141604e-05 0.00014204429 -0.00038287519 0.0001504061 -312.65624 0 536620 -312.65624 -312.65624 -3.1814418e-05 -0.00013917595 8.1855727e-05 -3.8123028e-05 -312.65624 0 Loop time of 9.25954 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.655443635 -312.656236257 -312.656236257 Force two-norm initial, final = 0.489361 2.35899e-07 Force max component initial, final = 0.38863 1.68998e-07 Final line search alpha, max atom move = 1 1.68998e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3141 | 8.3141 | 8.3141 | 0.0 | 89.79 Neigh | 0.28606 | 0.28606 | 0.28606 | 0.0 | 3.09 Comm | 0.21131 | 0.21131 | 0.21131 | 0.0 | 2.28 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.01 Other | | 0.4467 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 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 : 536620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536620 -312.71579 -312.71579 -102.11643 198.52723 -109.38851 -395.48799 -312.71579 0 536700 -312.71699 -312.71699 -1.6485774 3.4233548 -4.6325531 -3.7365338 -312.71699 0 536800 -312.71701 -312.71701 -0.50241873 -1.2717234 -1.4491162 1.2135835 -312.71701 0 536900 -312.71702 -312.71702 -0.3007966 0.15984023 -0.10390361 -0.95832641 -312.71702 0 537000 -312.71702 -312.71702 -0.56352927 -0.49292773 -0.6003672 -0.59729288 -312.71702 0 537076 -312.71702 -312.71702 0.0085396393 0.012659736 0.0071137322 0.0058454494 -312.71702 0 Loop time of 7.75868 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.71578876 -312.717015501 -312.717015501 Force two-norm initial, final = 0.57049 2.28769e-05 Force max component initial, final = 0.480315 1.537e-05 Final line search alpha, max atom move = 1 1.537e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8734 | 6.8734 | 6.8734 | 0.0 | 88.59 Neigh | 0.20102 | 0.20102 | 0.20102 | 0.0 | 2.59 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 1.40 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.01 Other | | 0.5746 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537076 -312.7836 -312.7836 -83.203991 301.60695 -120.78253 -430.43639 -312.7836 0 537100 -312.78497 -312.78497 -1.3510208 -14.510231 8.9750687 1.4821003 -312.78497 0 537200 -312.7851 -312.7851 -3.5204375 -7.1369503 3.9138444 -7.3382066 -312.7851 0 537300 -312.78511 -312.78511 0.14177755 1.164212 -0.34545641 -0.39342297 -312.78511 0 537400 -312.78511 -312.78511 0.0043027718 -0.40413911 -0.11488428 0.53193171 -312.78511 0 537500 -312.78511 -312.78511 0.19896927 0.27884055 0.061647535 0.25641971 -312.78511 0 537600 -312.78511 -312.78511 0.001674799 0.0048186995 -0.0036634438 0.0038691413 -312.78511 0 537700 -312.78511 -312.78511 0.00026487641 -0.00091241062 0.00093817966 0.0007688602 -312.78511 0 537800 -312.78511 -312.78511 1.5202506e-05 4.7221041e-05 2.6699823e-05 -2.8313345e-05 -312.78511 0 537886 -312.78511 -312.78511 -8.3937985e-08 3.7908426e-08 -1.2836108e-07 -1.613613e-07 -312.78511 0 Loop time of 13.6167 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 = -312.783595182 -312.78511077 -312.78511077 Force two-norm initial, final = 0.672122 2.56732e-10 Force max component initial, final = 0.522677 1.95966e-10 Final line search alpha, max atom move = 1 1.95966e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.36 | 12.36 | 12.36 | 0.0 | 90.77 Neigh | 0.36201 | 0.36201 | 0.36201 | 0.0 | 2.66 Comm | 0.21704 | 0.21704 | 0.21704 | 0.0 | 1.59 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.01 Other | | 0.6762 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 537886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537886 -312.85428 -312.85428 -85.739305 329.83377 -120.9357 -466.11599 -312.85428 0 537900 -312.85566 -312.85566 76.532517 108.05509 89.770125 31.772335 -312.85566 0 538000 -312.85601 -312.85601 -0.0048170169 6.4023491 -0.39464646 -6.0221537 -312.85601 0 538100 -312.85601 -312.85601 0.60556084 0.66242347 0.97531962 0.17893945 -312.85601 0 538200 -312.85601 -312.85601 -0.66363487 -0.13453356 -0.54032696 -1.3160441 -312.85601 0 538300 -312.85601 -312.85601 0.025826962 0.039566722 -0.035116851 0.073031016 -312.85601 0 538400 -312.85601 -312.85601 0.068280292 0.09045599 -0.069199966 0.18358485 -312.85601 0 538500 -312.85601 -312.85601 0.02613973 0.008922805 0.052240788 0.017255597 -312.85601 0 538515 -312.85601 -312.85601 -0.0019603529 -0.00096161109 0.00085883882 -0.0057782864 -312.85601 0 Loop time of 10.6693 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.854282405 -312.856008684 -312.856008684 Force two-norm initial, final = 0.72592 1.37895e-05 Force max component initial, final = 0.565928 7.01674e-06 Final line search alpha, max atom move = 1 7.01674e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6123 | 9.6123 | 9.6123 | 0.0 | 90.09 Neigh | 0.29254 | 0.29254 | 0.29254 | 0.0 | 2.74 Comm | 0.23291 | 0.23291 | 0.23291 | 0.0 | 2.18 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.01 Other | | 0.5299 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 538515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538515 -312.92249 -312.92249 -108.81804 289.19631 -163.14501 -452.50543 -312.92249 0 538600 -312.92412 -312.92412 -0.81721918 4.5038839 -9.1582734 2.2027319 -312.92412 0 538700 -312.92415 -312.92415 -1.2009982 1.409551 -1.9385218 -3.0740237 -312.92415 0 538800 -312.92415 -312.92415 1.2945886 2.8282801 0.36375985 0.6917259 -312.92415 0 538900 -312.92415 -312.92415 -0.010637672 0.027800671 -0.015474032 -0.044239655 -312.92415 0 539000 -312.92415 -312.92415 -0.0087817121 -0.021226391 -0.0063333499 0.0012146048 -312.92415 0 539100 -312.92415 -312.92415 -0.008539128 -0.0041998158 -0.015660423 -0.0057571455 -312.92415 0 539200 -312.92415 -312.92415 -3.1670854e-05 -0.00016867696 0.00024929345 -0.00017562905 -312.92415 0 539227 -312.92415 -312.92415 0.00056275441 0.00063711636 0.00048855415 0.00056259271 -312.92415 0 Loop time of 12.2743 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.922491834 -312.924154811 -312.924154811 Force two-norm initial, final = 0.698481 1.19174e-06 Force max component initial, final = 0.549329 7.73086e-07 Final line search alpha, max atom move = 1 7.73086e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 89.06 Neigh | 0.48408 | 0.48408 | 0.48408 | 0.0 | 3.94 Comm | 0.16289 | 0.16289 | 0.16289 | 0.0 | 1.33 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.14 Other | | 0.6777 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 539227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539227 -312.98112 -312.98112 -82.703784 274.14872 -158.46898 -363.7911 -312.98112 0 539300 -312.98227 -312.98227 -3.348147 -12.266904 15.090702 -12.868239 -312.98227 0 539400 -312.9823 -312.9823 2.1052515 3.4020402 2.1061595 0.80755463 -312.9823 0 539500 -312.9823 -312.9823 1.310034 3.4643574 -0.47153166 0.93727619 -312.9823 0 539600 -312.9823 -312.9823 -0.39780008 -0.63317872 -0.057611372 -0.50261015 -312.9823 0 539700 -312.9823 -312.9823 -0.36593499 -0.56754798 -0.35099379 -0.17926321 -312.9823 0 539800 -312.9823 -312.9823 0.10363301 0.059366643 0.19549789 0.056034506 -312.9823 0 539900 -312.9823 -312.9823 -0.0054807295 -0.042038135 0.0010973536 0.024498593 -312.9823 0 540000 -312.9823 -312.9823 -0.064312135 0.023025903 0.0099806836 -0.22594299 -312.9823 0 540070 -312.9823 -312.9823 -0.0024131185 -0.0053285969 -0.0030459689 0.0011352103 -312.9823 0 Loop time of 14.4424 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.981116348 -312.982300529 -312.982300529 Force two-norm initial, final = 0.599994 7.67664e-06 Force max component initial, final = 0.441561 6.46506e-06 Final line search alpha, max atom move = 1 6.46506e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 89.44 Neigh | 0.56375 | 0.56375 | 0.56375 | 0.0 | 3.90 Comm | 0.22247 | 0.22247 | 0.22247 | 0.0 | 1.54 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.022148 | 0.022148 | 0.022148 | 0.0 | 0.15 Other | | 0.7161 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 540070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540070 -313.02405 -313.02405 -77.786271 241.73523 -139.75472 -335.33932 -313.02405 0 540100 -313.02471 -313.02471 -14.865155 42.178354 -45.402305 -41.371514 -313.02471 0 540200 -313.02481 -313.02481 -0.42872806 -8.332235 -0.67040037 7.7164512 -313.02481 0 540300 -313.02481 -313.02481 -0.52558377 0.9550208 -0.50558625 -2.0261859 -313.02481 0 540400 -313.02482 -313.02482 0.60035715 0.37505011 -0.21170469 1.637726 -313.02482 0 540500 -313.02482 -313.02482 -0.29026558 -0.21813065 -0.28796254 -0.36470356 -313.02482 0 540600 -313.02482 -313.02482 0.099641061 0.27967088 0.40642875 -0.38717645 -313.02482 0 540700 -313.02482 -313.02482 0.040739633 -0.0043125651 0.042473635 0.084057828 -313.02482 0 540717 -313.02482 -313.02482 0.014324277 0.01476794 -0.00092514436 0.029130035 -313.02482 0 Loop time of 11.254 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024051089 -313.024816095 -313.024816095 Force two-norm initial, final = 0.53857 4.63118e-05 Force max component initial, final = 0.406977 3.53569e-05 Final line search alpha, max atom move = 1 3.53569e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9997 | 9.9997 | 9.9997 | 0.0 | 88.85 Neigh | 0.59371 | 0.59371 | 0.59371 | 0.0 | 5.28 Comm | 0.21204 | 0.21204 | 0.21204 | 0.0 | 1.88 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.01 Other | | 0.4471 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 540717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540717 -313.04475 -313.04475 -37.589825 202.32514 -120.56521 -194.52941 -313.04475 0 540800 -313.04499 -313.04499 -7.2280077 -10.103084 0.3662597 -11.947198 -313.04499 0 540900 -313.04501 -313.04501 -2.6504401 -1.0405194 -4.7499998 -2.1608012 -313.04501 0 541000 -313.04501 -313.04501 -0.40819846 -0.54365516 -0.082236159 -0.59870407 -313.04501 0 541100 -313.04501 -313.04501 -0.013480354 -0.0064137426 -0.019856844 -0.014170475 -313.04501 0 541200 -313.04501 -313.04501 -7.6583725e-05 -0.00058611978 0.0003399048 1.6463803e-05 -313.04501 0 541203 -313.04501 -313.04501 0.0032317108 0.0022774817 -0.00098652585 0.0084041764 -313.04501 0 Loop time of 8.37775 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.044749646 -313.045014718 -313.045014718 Force two-norm initial, final = 0.373985 1.09189e-05 Force max component initial, final = 0.24552 1.01992e-05 Final line search alpha, max atom move = 1 1.01992e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4089 | 7.4089 | 7.4089 | 0.0 | 88.44 Neigh | 0.34545 | 0.34545 | 0.34545 | 0.0 | 4.12 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 1.33 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.01 Other | | 0.5111 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 541203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541203 -313.03856 -313.03856 7.944964 101.84735 -116.75713 38.744672 -313.03856 0 541300 -313.03861 -313.03861 -0.86190671 2.8416588 -1.6889063 -3.7384726 -313.03861 0 541400 -313.03861 -313.03861 0.037536524 0.40826627 0.31835979 -0.61401649 -313.03861 0 541500 -313.03861 -313.03861 -0.034381704 0.0073356018 -0.12372808 0.013247369 -313.03861 0 541509 -313.03861 -313.03861 0.00048661206 -0.0027546702 -0.0060814871 0.010295993 -313.03861 0 Loop time of 5.14403 on 1 procs for 306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.038564779 -313.038611572 -313.038611572 Force two-norm initial, final = 0.195111 2.05491e-05 Force max component initial, final = 0.141676 1.24933e-05 Final line search alpha, max atom move = 1 1.24933e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7135 | 4.7135 | 4.7135 | 0.0 | 91.63 Neigh | 0.029337 | 0.029337 | 0.029337 | 0.0 | 0.57 Comm | 0.057452 | 0.057452 | 0.057452 | 0.0 | 1.12 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.01 Other | | 0.3431 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541509 -313.00282 -313.00282 44.726696 7.4388843 -91.673147 218.41435 -313.00282 0 541600 -313.00322 -313.00322 2.9436488 4.7007347 5.4134607 -1.2832489 -313.00322 0 541700 -313.00323 -313.00323 0.45861207 0.80092203 0.57774787 -0.002833674 -313.00323 0 541800 -313.00323 -313.00323 0.34026303 0.31927727 0.1746454 0.52686642 -313.00323 0 541900 -313.00323 -313.00323 0.0093032292 -0.012999191 0.065668015 -0.024759137 -313.00323 0 541967 -313.00323 -313.00323 0.00086830589 0.00061263121 0.00037849976 0.0016137867 -313.00323 0 Loop time of 7.90357 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.002823477 -313.003232139 -313.003232139 Force two-norm initial, final = 0.298484 2.36421e-06 Force max component initial, final = 0.265033 1.95809e-06 Final line search alpha, max atom move = 1 1.95809e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.101 | 7.101 | 7.101 | 0.0 | 89.85 Neigh | 0.22562 | 0.22562 | 0.22562 | 0.0 | 2.85 Comm | 0.1467 | 0.1467 | 0.1467 | 0.0 | 1.86 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.4292 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25275 ave 25275 max 25275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25275 Ave neighs/atom = 217.888 Neighbor list builds = 58 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 : 541967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541967 -312.94003 -312.94003 119.3488 -76.295853 -53.979119 488.32137 -312.94003 0 542000 -312.94139 -312.94139 7.9210806 -8.846795 12.79661 19.813426 -312.94139 0 542100 -312.94155 -312.94155 -1.9471765 3.7824811 -0.17806465 -9.4459459 -312.94155 0 542200 -312.94155 -312.94155 2.4160854 2.7214787 0.89455041 3.632227 -312.94155 0 542300 -312.94155 -312.94155 -0.46427111 1.4154065 -0.8218578 -1.9863621 -312.94155 0 542400 -312.94155 -312.94155 0.082546741 0.20136326 -0.072484994 0.11876196 -312.94155 0 542500 -312.94155 -312.94155 0.010499516 0.026469817 -0.014537933 0.019566662 -312.94155 0 542600 -312.94155 -312.94155 -0.0037224968 0.024556693 -0.043020568 0.0072963838 -312.94155 0 542700 -312.94155 -312.94155 -0.00076335676 -0.00031208916 0.0010036742 -0.0029816553 -312.94155 0 542800 -312.94155 -312.94155 -2.8742809e-07 -2.2981316e-07 -2.6003395e-07 -3.7243717e-07 -312.94155 0 542849 -312.94155 -312.94155 -1.8605503e-09 1.3898068e-09 -4.9046029e-09 -2.0668548e-09 -312.94155 0 Loop time of 15.0363 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.940029559 -312.941554468 -312.941554468 Force two-norm initial, final = 0.620284 4.14936e-11 Force max component initial, final = 0.592587 1.27286e-11 Final line search alpha, max atom move = 1 1.27286e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.573 | 13.573 | 13.573 | 0.0 | 90.27 Neigh | 0.44696 | 0.44696 | 0.44696 | 0.0 | 2.97 Comm | 0.19105 | 0.19105 | 0.19105 | 0.0 | 1.27 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 0.01 Other | | 0.8236 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 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 : 542849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542849 -312.85678 -312.85678 199.76404 -86.999435 40.774388 645.51716 -312.85678 0 542900 -312.85933 -312.85933 -4.5493762 -13.668148 -15.103211 15.12323 -312.85933 0 543000 -312.85945 -312.85945 0.33189824 -0.84320793 -1.1031729 2.9420756 -312.85945 0 543100 -312.85945 -312.85945 1.765444 3.381829 3.3619034 -1.4474003 -312.85945 0 543200 -312.85945 -312.85945 -0.17069041 -0.25042337 -0.18801832 -0.07362953 -312.85945 0 543300 -312.85945 -312.85945 0.6958261 0.55576418 0.33669655 1.1950176 -312.85945 0 543400 -312.85945 -312.85945 -0.15994431 0.019270732 -0.034681483 -0.46442218 -312.85945 0 543500 -312.85945 -312.85945 0.0026444751 -0.14265472 -0.21381679 0.36440494 -312.85945 0 543600 -312.85945 -312.85945 0.0049855498 -0.04856432 -0.0041456466 0.067666616 -312.85945 0 543622 -312.85945 -312.85945 0.0067233555 0.0098064046 0.0014791616 0.0088845004 -312.85945 0 Loop time of 13.2925 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.856776023 -312.859448223 -312.859448223 Force two-norm initial, final = 0.816401 2.16496e-05 Force max component initial, final = 0.783478 1.19074e-05 Final line search alpha, max atom move = 1 1.19074e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.84 | 11.84 | 11.84 | 0.0 | 89.07 Neigh | 0.373 | 0.373 | 0.373 | 0.0 | 2.81 Comm | 0.34477 | 0.34477 | 0.34477 | 0.0 | 2.59 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.01 Other | | 0.7328 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 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 : 543622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543622 -312.76062 -312.76062 149.5913 -196.04115 -13.701377 658.51642 -312.76062 0 543700 -312.76375 -312.76375 -4.6421705 -30.708481 5.9035017 10.878467 -312.76375 0 543800 -312.76381 -312.76381 1.6220862 1.4970178 -0.17938001 3.5486209 -312.76381 0 543900 -312.76381 -312.76381 -1.4005811 -3.4434557 -1.0754425 0.31715492 -312.76381 0 544000 -312.76381 -312.76381 -0.89504408 -0.28116764 -0.89383637 -1.5101282 -312.76381 0 544100 -312.76381 -312.76381 -0.0060479388 0.0012498383 -0.053529193 0.034135538 -312.76381 0 544126 -312.76381 -312.76381 -0.0010343612 -0.0033617097 -0.0030880617 0.0033466877 -312.76381 0 Loop time of 8.77428 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.76061701 -312.763808941 -312.763808941 Force two-norm initial, final = 0.864178 8.87236e-06 Force max component initial, final = 0.799478 4.08309e-06 Final line search alpha, max atom move = 1 4.08309e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7366 | 7.7366 | 7.7366 | 0.0 | 88.17 Neigh | 0.50639 | 0.50639 | 0.50639 | 0.0 | 5.77 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 1.26 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.01 Other | | 0.4199 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 90 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 : 544126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544126 -312.65701 -312.65701 133.47578 -254.97457 -54.837906 710.23983 -312.65701 0 544200 -312.66053 -312.66053 9.977279 8.369957 11.643276 9.9186037 -312.66053 0 544300 -312.66062 -312.66062 -0.28687604 0.31441644 -0.9160541 -0.25899045 -312.66062 0 544400 -312.66062 -312.66062 0.18125532 0.28350955 0.99209892 -0.7318425 -312.66062 0 544500 -312.66062 -312.66062 0.045434026 0.4702465 -0.09814203 -0.23580239 -312.66062 0 544600 -312.66062 -312.66062 0.19488851 0.26025636 0.030411802 0.29399737 -312.66062 0 544700 -312.66062 -312.66062 -0.025061357 -0.036406777 0.041341432 -0.080118725 -312.66062 0 544800 -312.66062 -312.66062 0.023905106 0.018267769 -0.0028310088 0.056278558 -312.66062 0 544900 -312.66062 -312.66062 -0.00016371818 -0.00016213384 -0.00016195124 -0.00016706947 -312.66062 0 545000 -312.66062 -312.66062 -1.2704995e-07 -1.4054007e-07 -1.3209068e-07 -1.0851909e-07 -312.66062 0 545019 -312.66062 -312.66062 -2.9856749e-08 -1.0713158e-08 -1.5821468e-08 -6.3035622e-08 -312.66062 0 Loop time of 14.9809 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.657009448 -312.660622037 -312.660622037 Force two-norm initial, final = 0.949899 1.16241e-10 Force max component initial, final = 0.862462 7.65295e-11 Final line search alpha, max atom move = 1 7.65295e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.377 | 13.377 | 13.377 | 0.0 | 89.29 Neigh | 0.409 | 0.409 | 0.409 | 0.0 | 2.73 Comm | 0.33583 | 0.33583 | 0.33583 | 0.0 | 2.24 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.01 Other | | 0.8572 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 545019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545019 -312.61889 -312.61889 78.676701 6.0867985 -50.431885 280.37519 -312.61889 0 545100 -312.61948 -312.61948 -12.32232 -18.507898 -11.505408 -6.9536549 -312.61948 0 545200 -312.61949 -312.61949 0.044841094 -0.92510204 0.69391144 0.36571388 -312.61949 0 545300 -312.61949 -312.61949 -0.011390258 -0.00030244936 -0.0055382436 -0.028330082 -312.61949 0 545309 -312.61949 -312.61949 0.0078680244 0.05780714 0.0015209025 -0.03572397 -312.61949 0 Loop time of 5.00008 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.61889292 -312.619486876 -312.619486876 Force two-norm initial, final = 0.360033 9.85601e-05 Force max component initial, final = 0.340536 7.02195e-05 Final line search alpha, max atom move = 1 7.02195e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3664 | 4.3664 | 4.3664 | 0.0 | 87.33 Neigh | 0.23372 | 0.23372 | 0.23372 | 0.0 | 4.67 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 2.40 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.01 Other | | 0.2792 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 545309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545309 -312.50524 -312.50524 131.9722 -304.18455 -40.151484 740.25264 -312.50524 0 545400 -312.50911 -312.50911 13.537194 54.68956 11.629785 -25.707764 -312.50911 0 545500 -312.50915 -312.50915 -1.2387379 -1.0035344 -0.32513587 -2.3875433 -312.50915 0 545600 -312.50915 -312.50915 -0.95974858 -1.8157533 -2.0001945 0.93670197 -312.50915 0 545700 -312.50915 -312.50915 -0.022243554 0.057099286 0.019850367 -0.14368032 -312.50915 0 545800 -312.50915 -312.50915 -0.19028805 -0.092389951 -0.21418159 -0.26429261 -312.50915 0 545900 -312.50915 -312.50915 -0.080031467 -0.10393749 -0.045964101 -0.09019281 -312.50915 0 546000 -312.50915 -312.50915 -0.085583834 -0.042732163 -0.1319311 -0.082088242 -312.50915 0 546089 -312.50915 -312.50915 0.0032885569 -0.00035398352 0.010465229 -0.00024557479 -312.50915 0 Loop time of 13.2039 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.505238647 -312.509154152 -312.509154152 Force two-norm initial, final = 1.00647 1.37738e-05 Force max component initial, final = 0.899198 1.27143e-05 Final line search alpha, max atom move = 1 1.27143e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.026 | 12.026 | 12.026 | 0.0 | 91.08 Neigh | 0.37939 | 0.37939 | 0.37939 | 0.0 | 2.87 Comm | 0.24151 | 0.24151 | 0.24151 | 0.0 | 1.83 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 0.5549 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546089 -312.40075 -312.40075 153.09417 -251.84505 -30.039405 741.16696 -312.40075 0 546100 -312.40358 -312.40358 -53.027391 -42.127838 7.3566399 -124.31098 -312.40358 0 546200 -312.40442 -312.40442 -4.0735021 -4.8602523 -6.9879894 -0.37226465 -312.40442 0 546300 -312.40443 -312.40443 -1.213924 -1.1158316 -0.90958118 -1.6163594 -312.40443 0 546400 -312.40443 -312.40443 -0.19617551 0.36309902 0.68853792 -1.6401635 -312.40443 0 546500 -312.40443 -312.40443 0.17115367 0.4143378 -0.15121704 0.25034023 -312.40443 0 546600 -312.40443 -312.40443 0.08443764 0.11171601 0.032034353 0.10956256 -312.40443 0 546700 -312.40443 -312.40443 0.024762642 0.063997064 -0.02545364 0.035744503 -312.40443 0 546800 -312.40443 -312.40443 0.0081866581 0.005749284 0.010104134 0.0087065559 -312.40443 0 546815 -312.40443 -312.40443 -0.026469771 -0.04116303 -0.034963669 -0.0032826133 -312.40443 0 Loop time of 12.2888 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.400752452 -312.404432944 -312.404432944 Force two-norm initial, final = 0.982896 6.59616e-05 Force max component initial, final = 0.900501 5.00355e-05 Final line search alpha, max atom move = 1 5.00355e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 90.99 Neigh | 0.20862 | 0.20862 | 0.20862 | 0.0 | 1.70 Comm | 0.22516 | 0.22516 | 0.22516 | 0.0 | 1.83 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.17 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.01 Other | | 0.6514 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 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 : 546815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546815 -312.30775 -312.30775 179.1015 -213.89732 7.026404 744.17543 -312.30775 0 546900 -312.31108 -312.31108 13.139133 6.1952359 -5.2917119 38.513874 -312.31108 0 547000 -312.31109 -312.31109 -1.177849 -1.9743399 -1.6411293 0.081922066 -312.31109 0 547100 -312.31109 -312.31109 -0.023953014 -0.01782666 -0.28423462 0.23020224 -312.31109 0 547200 -312.31109 -312.31109 -0.026772401 -0.13765619 -0.06313694 0.12047593 -312.31109 0 547278 -312.31109 -312.31109 0.0084033027 0.016022525 0.014105756 -0.0049183722 -312.31109 0 Loop time of 8.01198 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.307745503 -312.311094942 -312.311094942 Force two-norm initial, final = 0.967828 5.01899e-05 Force max component initial, final = 0.904396 1.94816e-05 Final line search alpha, max atom move = 1 1.94816e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0677 | 7.0677 | 7.0677 | 0.0 | 88.21 Neigh | 0.28911 | 0.28911 | 0.28911 | 0.0 | 3.61 Comm | 0.13846 | 0.13846 | 0.13846 | 0.0 | 1.73 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.01 Other | | 0.5156 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 60 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 : 547278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547278 -312.22986 -312.22986 146.19011 -221.00413 9.4763528 650.09811 -312.22986 0 547300 -312.23197 -312.23197 -19.564251 -26.308513 -3.4440113 -28.940228 -312.23197 0 547400 -312.23236 -312.23236 0.29029564 2.4578792 1.5181243 -3.1051166 -312.23236 0 547500 -312.23236 -312.23236 0.76748031 -1.7486549 -0.95343803 5.0045339 -312.23236 0 547600 -312.23236 -312.23236 -1.3790585 -1.7566963 -1.9201034 -0.46037564 -312.23236 0 547700 -312.23236 -312.23236 -0.047709939 -0.15334104 0.0010974809 0.009113741 -312.23236 0 547800 -312.23236 -312.23236 0.015190039 -0.016328301 0.033176794 0.028721625 -312.23236 0 547900 -312.23236 -312.23236 -0.00045524217 -0.0015787085 0.001742925 -0.001529943 -312.23236 0 548000 -312.23236 -312.23236 -1.4639004e-05 -1.5922141e-05 -1.0723652e-05 -1.7271221e-05 -312.23236 0 548100 -312.23236 -312.23236 -8.1792278e-09 1.0909099e-07 -2.2641992e-08 -1.1098668e-07 -312.23236 0 548200 -312.23236 -312.23236 4.1419468e-09 7.2655818e-09 -5.3214817e-09 1.048174e-08 -312.23236 0 548217 -312.23236 -312.23236 1.0168904e-09 3.9211116e-10 7.7684918e-10 1.8817108e-09 -312.23236 0 Loop time of 15.8559 on 1 procs for 939 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.229858902 -312.23236358 -312.23236358 Force two-norm initial, final = 0.856191 3.86482e-12 Force max component initial, final = 0.790317 2.28738e-12 Final line search alpha, max atom move = 1 2.28738e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.301 | 14.301 | 14.301 | 0.0 | 90.20 Neigh | 0.37519 | 0.37519 | 0.37519 | 0.0 | 2.37 Comm | 0.33175 | 0.33175 | 0.33175 | 0.0 | 2.09 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.01 Other | | 0.8453 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 69 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 : 548217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548217 -312.16865 -312.16865 110.28272 -122.82307 13.752439 439.91878 -312.16865 0 548300 -312.16996 -312.16996 -2.9432332 -17.620598 1.4680634 7.3228349 -312.16996 0 548400 -312.16997 -312.16997 -0.083699441 -0.62207797 -0.59215298 0.96313263 -312.16997 0 548500 -312.16997 -312.16997 -0.046831655 -0.46013816 0.16011635 0.15952684 -312.16997 0 548600 -312.16997 -312.16997 -0.0061101966 0.11843497 0.027111533 -0.16387709 -312.16997 0 548700 -312.16997 -312.16997 -0.0011215948 0.00080429915 0.0043471082 -0.0085161918 -312.16997 0 548794 -312.16997 -312.16997 -9.253205e-07 -0.00011441242 -0.00021597833 0.00032761479 -312.16997 0 Loop time of 9.66396 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.168650465 -312.169967368 -312.169967368 Force two-norm initial, final = 0.575381 8.30367e-07 Force max component initial, final = 0.534951 3.98371e-07 Final line search alpha, max atom move = 1 3.98371e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6391 | 8.6391 | 8.6391 | 0.0 | 89.39 Neigh | 0.30292 | 0.30292 | 0.30292 | 0.0 | 3.13 Comm | 0.20891 | 0.20891 | 0.20891 | 0.0 | 2.16 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.01 Other | | 0.5117 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548794 -312.12411 -312.12411 20.52263 -201.25752 -11.135872 273.96128 -312.12411 0 548800 -312.12452 -312.12452 -20.653581 -25.638829 -8.5484973 -27.773418 -312.12452 0 548900 -312.1247 -312.1247 0.54539216 1.1078911 0.19049628 0.33778913 -312.1247 0 549000 -312.1247 -312.1247 -0.65578668 -0.19507645 -0.95546463 -0.81681898 -312.1247 0 549100 -312.1247 -312.1247 -0.12223947 0.27534859 0.062611047 -0.70467804 -312.1247 0 549200 -312.1247 -312.1247 -0.17525322 -0.14567131 -0.20002958 -0.18005877 -312.1247 0 549300 -312.1247 -312.1247 -0.0012732009 0.00067684324 -0.004002314 -0.00049413191 -312.1247 0 549400 -312.1247 -312.1247 2.8970488e-08 -9.6316078e-07 2.5223858e-09 1.0475499e-06 -312.1247 0 549500 -312.1247 -312.1247 7.2740165e-08 6.7852854e-08 8.1035494e-08 6.9332147e-08 -312.1247 0 549600 -312.1247 -312.1247 -7.9465962e-09 -4.3615298e-09 -3.252503e-08 1.3046771e-08 -312.1247 0 549650 -312.1247 -312.1247 -3.3058948e-09 -3.7665457e-09 9.1459892e-10 -7.0657375e-09 -312.1247 0 Loop time of 14.1819 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.124107092 -312.12470069 -312.12470069 Force two-norm initial, final = 0.425898 1.0364e-11 Force max component initial, final = 0.333204 8.59282e-12 Final line search alpha, max atom move = 1 8.59282e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.995 | 12.995 | 12.995 | 0.0 | 91.63 Neigh | 0.17626 | 0.17626 | 0.17626 | 0.0 | 1.24 Comm | 0.26787 | 0.26787 | 0.26787 | 0.0 | 1.89 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.01 Other | | 0.7409 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 549650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549650 -312.09879 -312.09879 20.573145 -76.74095 -13.324157 151.78454 -312.09879 0 549700 -312.09897 -312.09897 3.2751411 5.829718 1.8810403 2.1146651 -312.09897 0 549800 -312.09897 -312.09897 0.62784227 1.1292306 0.14721437 0.60708187 -312.09897 0 549900 -312.09897 -312.09897 0.93007979 1.3828937 0.89197871 0.515367 -312.09897 0 550000 -312.09897 -312.09897 0.0096023203 -0.059308851 0.050806272 0.03730954 -312.09897 0 550100 -312.09897 -312.09897 0.003408328 0.0033662188 0.0088314103 -0.0019726452 -312.09897 0 550200 -312.09897 -312.09897 2.238817e-06 -5.7311894e-06 9.66011e-06 2.7875303e-06 -312.09897 0 550300 -312.09897 -312.09897 2.5129786e-07 3.2943072e-07 2.1063881e-07 2.1382405e-07 -312.09897 0 550368 -312.09897 -312.09897 5.850661e-08 9.7622212e-09 1.0161103e-07 6.4146581e-08 -312.09897 0 Loop time of 11.8215 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.098786709 -312.098974931 -312.098974931 Force two-norm initial, final = 0.215809 1.52651e-10 Force max component initial, final = 0.184617 1.23594e-10 Final line search alpha, max atom move = 1 1.23594e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.66 | 10.66 | 10.66 | 0.0 | 90.18 Neigh | 0.084983 | 0.084983 | 0.084983 | 0.0 | 0.72 Comm | 0.2791 | 0.2791 | 0.2791 | 0.0 | 2.36 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.01 Other | | 0.7955 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 550368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550368 -312.09245 -312.09245 8.6213517 -22.577379 2.9109829 45.530451 -312.09245 0 550400 -312.09247 -312.09247 -3.7229098 -11.28901 3.0244391 -2.9041588 -312.09247 0 550500 -312.09247 -312.09247 -2.0839285 -3.0738545 -1.8594575 -1.3184736 -312.09247 0 550600 -312.09247 -312.09247 -0.10929139 -0.1498585 -0.11669737 -0.061318297 -312.09247 0 550700 -312.09247 -312.09247 0.0013502541 -0.0033951392 -0.0019840513 0.0094299528 -312.09247 0 550800 -312.09247 -312.09247 2.191563e-06 2.9063408e-06 2.3898178e-06 1.2785302e-06 -312.09247 0 550846 -312.09247 -312.09247 3.9206703e-07 2.0339165e-06 -1.5684933e-06 7.1077787e-07 -312.09247 0 Loop time of 7.88879 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.092445399 -312.092467921 -312.092467921 Force two-norm initial, final = 0.0648673 3.28541e-09 Force max component initial, final = 0.0553813 2.47405e-09 Final line search alpha, max atom move = 1 2.47405e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3381 | 7.3381 | 7.3381 | 0.0 | 93.02 Neigh | 0.026743 | 0.026743 | 0.026743 | 0.0 | 0.34 Comm | 0.078828 | 0.078828 | 0.078828 | 0.0 | 1.00 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.01 Other | | 0.4439 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550846 -312.10481 -312.10481 -42.587158 -2.5972905 -4.1634754 -121.00071 -312.10481 0 550900 -312.1049 -312.1049 -3.3474204 -15.753658 -3.9822247 9.6936213 -312.1049 0 551000 -312.10491 -312.10491 0.44740218 1.2099276 0.17198725 -0.039708339 -312.10491 0 551100 -312.10491 -312.10491 0.024487971 0.14048798 0.0043754961 -0.071399567 -312.10491 0 551200 -312.10491 -312.10491 -0.082068359 -0.063807759 -0.09280174 -0.089595578 -312.10491 0 551300 -312.10491 -312.10491 0.0074614866 0.0088709935 -0.000544088 0.014057554 -312.10491 0 551400 -312.10491 -312.10491 -3.427502e-06 -2.8555998e-06 -3.2026951e-05 2.4600045e-05 -312.10491 0 551500 -312.10491 -312.10491 -2.2888693e-06 -3.9630453e-06 -1.2162504e-06 -1.6873123e-06 -312.10491 0 551512 -312.10491 -312.10491 -5.7788881e-07 -1.1168355e-06 -2.9746739e-06 2.357843e-06 -312.10491 0 Loop time of 11.108 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.104805412 -312.104906125 -312.104906125 Force two-norm initial, final = 0.151714 4.91267e-09 Force max component initial, final = 0.147183 3.61809e-09 Final line search alpha, max atom move = 1 3.61809e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.002 | 10.002 | 10.002 | 0.0 | 90.04 Neigh | 0.27046 | 0.27046 | 0.27046 | 0.0 | 2.43 Comm | 0.24929 | 0.24929 | 0.24929 | 0.0 | 2.24 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.01 Other | | 0.5846 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 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 : 551512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551512 -312.13686 -312.13686 -109.22287 -2.3439782 2.730821 -328.05546 -312.13686 0 551600 -312.13735 -312.13735 -12.505843 -23.155005 -6.907863 -7.4546611 -312.13735 0 551700 -312.13738 -312.13738 1.9497331 5.1835128 -1.8710385 2.536725 -312.13738 0 551800 -312.13738 -312.13738 0.014174771 -0.032820942 -0.0061694081 0.081514662 -312.13738 0 551900 -312.13738 -312.13738 0.04022217 0.0017705529 0.080448028 0.03844793 -312.13738 0 552000 -312.13738 -312.13738 9.6058498e-07 -8.2752569e-05 -1.6877024e-06 8.7322026e-05 -312.13738 0 552074 -312.13738 -312.13738 1.8904645e-06 4.0449235e-06 4.3442235e-06 -2.7177535e-06 -312.13738 0 Loop time of 9.81811 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.136857235 -312.137379404 -312.137379404 Force two-norm initial, final = 0.407697 9.40076e-09 Force max component initial, final = 0.399013 5.28292e-09 Final line search alpha, max atom move = 1 5.28292e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4366 | 8.4366 | 8.4366 | 0.0 | 85.93 Neigh | 0.61635 | 0.61635 | 0.61635 | 0.0 | 6.28 Comm | 0.30616 | 0.30616 | 0.30616 | 0.0 | 3.12 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.021563 | 0.021563 | 0.021563 | 0.0 | 0.22 Other | | 0.4372 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 552074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552074 -312.18825 -312.18825 -107.67487 122.04333 -30.404777 -414.66317 -312.18825 0 552100 -312.18912 -312.18912 -34.579165 -16.307623 -42.118095 -45.311778 -312.18912 0 552200 -312.18932 -312.18932 -1.4793604 17.712031 -33.366189 11.216077 -312.18932 0 552300 -312.18934 -312.18934 -2.0376637 -1.3077094 -2.3063169 -2.4989647 -312.18934 0 552400 -312.18934 -312.18934 0.030380107 -0.11984368 0.3198498 -0.1088658 -312.18934 0 552500 -312.18934 -312.18934 -0.3555971 -0.37109727 -0.56479494 -0.13089907 -312.18934 0 552600 -312.18934 -312.18934 -0.0011977654 -0.0049973849 0.0080928554 -0.0066887668 -312.18934 0 552642 -312.18934 -312.18934 0.0017377782 0.0020888634 0.0017965456 0.0013279256 -312.18934 0 Loop time of 9.96678 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.188245703 -312.189339086 -312.189339086 Force two-norm initial, final = 0.540579 3.73732e-06 Force max component initial, final = 0.504267 2.53945e-06 Final line search alpha, max atom move = 1 2.53945e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7051 | 8.7051 | 8.7051 | 0.0 | 87.34 Neigh | 0.41722 | 0.41722 | 0.41722 | 0.0 | 4.19 Comm | 0.23627 | 0.23627 | 0.23627 | 0.0 | 2.37 Output | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.21 Modify | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.22 Other | | 0.5661 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 552642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552642 -312.25779 -312.25779 -144.27782 152.33268 -50.230643 -534.9355 -312.25779 0 552700 -312.25947 -312.25947 -5.3266662 -9.4287592 -23.420467 16.869228 -312.25947 0 552800 -312.25956 -312.25956 1.6258361 0.043926614 2.8870958 1.946486 -312.25956 0 552900 -312.25956 -312.25956 -1.0695797 -0.88757475 -0.21237589 -2.1087885 -312.25956 0 553000 -312.25956 -312.25956 -0.0036578906 -0.37073543 0.44482271 -0.085060951 -312.25956 0 553100 -312.25956 -312.25956 -0.0064310705 -0.016895589 -0.01151682 0.0091191967 -312.25956 0 553200 -312.25956 -312.25956 -0.0010550825 -0.0041353294 0.00028296774 0.00068711415 -312.25956 0 553248 -312.25956 -312.25956 -0.000134151 -0.00029801455 -0.00049414839 0.00038970995 -312.25956 0 Loop time of 10.6638 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.257794594 -312.259559654 -312.259559654 Force two-norm initial, final = 0.6976 9.05102e-07 Force max component initial, final = 0.650387 6.00701e-07 Final line search alpha, max atom move = 1 6.00701e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3415 | 9.3415 | 9.3415 | 0.0 | 87.60 Neigh | 0.52276 | 0.52276 | 0.52276 | 0.0 | 4.90 Comm | 0.17322 | 0.17322 | 0.17322 | 0.0 | 1.62 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.017561 | 0.017561 | 0.017561 | 0.0 | 0.16 Other | | 0.6086 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 102 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 : 553248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553248 -312.34264 -312.34264 -81.850236 269.19124 13.253109 -527.99505 -312.34264 0 553300 -312.34471 -312.34471 -7.2639383 -19.938065 4.0335894 -5.8873392 -312.34471 0 553400 -312.34484 -312.34484 10.431319 1.0920289 21.07208 9.1298469 -312.34484 0 553500 -312.34485 -312.34485 1.1230608 1.0195682 1.1660164 1.1835978 -312.34485 0 553600 -312.34485 -312.34485 -0.12198058 -0.23899298 -0.32564139 0.19869261 -312.34485 0 553700 -312.34485 -312.34485 -0.070933064 -0.061919095 -0.041480476 -0.10939962 -312.34485 0 553800 -312.34485 -312.34485 0.0012482793 0.0014634589 0.0016953158 0.00058606335 -312.34485 0 553900 -312.34485 -312.34485 -7.2899618e-05 -9.8266295e-05 -0.00016443151 4.3998953e-05 -312.34485 0 554000 -312.34485 -312.34485 -6.5437152e-08 1.1999358e-07 -2.986396e-07 -1.7665431e-08 -312.34485 0 554100 -312.34485 -312.34485 4.0821201e-09 -1.3070384e-09 7.9637187e-09 5.58968e-09 -312.34485 0 554101 -312.34485 -312.34485 -1.1018997e-08 -7.1567633e-09 5.1873596e-09 -3.1087588e-08 -312.34485 0 Loop time of 14.8435 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.342644419 -312.344850618 -312.344850618 Force two-norm initial, final = 0.744338 4.2933e-11 Force max component initial, final = 0.641796 3.77925e-11 Final line search alpha, max atom move = 1 3.77925e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.144 | 13.144 | 13.144 | 0.0 | 88.55 Neigh | 0.47996 | 0.47996 | 0.47996 | 0.0 | 3.23 Comm | 0.33437 | 0.33437 | 0.33437 | 0.0 | 2.25 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.017991 | 0.017991 | 0.017991 | 0.0 | 0.12 Other | | 0.8666 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 117 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 : 554101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554101 -312.43958 -312.43958 -95.835279 297.90956 17.614086 -603.02948 -312.43958 0 554200 -312.4424 -312.4424 -0.13954907 1.091551 -1.268582 -0.24161621 -312.4424 0 554300 -312.4424 -312.4424 -0.10035913 0.72605027 0.84417825 -1.8713059 -312.4424 0 554400 -312.4424 -312.4424 -0.0024118854 -0.048497911 0.077188477 -0.035926222 -312.4424 0 554500 -312.4424 -312.4424 0.00046344711 0.00016828624 0.00061391568 0.0006081394 -312.4424 0 554512 -312.4424 -312.4424 -0.00080249641 -0.0007604247 0.0006723105 -0.002319375 -312.4424 0 Loop time of 7.59283 on 1 procs for 411 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 = -312.439580219 -312.44240268 -312.44240268 Force two-norm initial, final = 0.845084 3.32475e-06 Force max component initial, final = 0.732861 2.81921e-06 Final line search alpha, max atom move = 1 2.81921e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5599 | 6.5599 | 6.5599 | 0.0 | 86.40 Neigh | 0.41299 | 0.41299 | 0.41299 | 0.0 | 5.44 Comm | 0.066953 | 0.066953 | 0.066953 | 0.0 | 0.88 Output | 0.020524 | 0.020524 | 0.020524 | 0.0 | 0.27 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.01 Other | | 0.5316 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 554512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554512 -312.54526 -312.54526 -78.395539 324.26435 82.762839 -642.21381 -312.54526 0 554600 -312.54851 -312.54851 -11.228794 -35.435645 -9.9037171 11.65298 -312.54851 0 554700 -312.54855 -312.54855 -2.2742297 1.0865363 -2.8808929 -5.0283325 -312.54855 0 554800 -312.54855 -312.54855 -0.49969602 -1.4787683 -0.95629394 0.93597423 -312.54855 0 554900 -312.54855 -312.54855 -0.3337667 -0.41476723 -0.36661157 -0.2199213 -312.54855 0 555000 -312.54855 -312.54855 -0.0016684441 0.0047543548 -0.013674921 0.0039152338 -312.54855 0 555100 -312.54855 -312.54855 -0.0020110661 -0.00022501685 -0.0042819783 -0.0015262032 -312.54855 0 555200 -312.54855 -312.54855 -7.7257216e-06 6.7825747e-05 -6.7081489e-06 -8.4294762e-05 -312.54855 0 555247 -312.54855 -312.54855 -1.213588e-07 -1.1693551e-07 -2.2528942e-07 -2.1851479e-08 -312.54855 0 Loop time of 12.6633 on 1 procs for 735 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 = -312.545260709 -312.548553625 -312.548553625 Force two-norm initial, final = 0.909175 6.85176e-09 Force max component initial, final = 0.780343 1.67355e-09 Final line search alpha, max atom move = 1 1.67355e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 90.86 Neigh | 0.40472 | 0.40472 | 0.40472 | 0.0 | 3.20 Comm | 0.14206 | 0.14206 | 0.14206 | 0.0 | 1.12 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.01 Other | | 0.6083 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555247 -312.65446 -312.65446 -134.51718 276.58897 15.616982 -695.75749 -312.65446 0 555300 -312.65803 -312.65803 17.037261 6.9595744 39.978543 4.1736648 -312.65803 0 555400 -312.65826 -312.65826 0.59756477 1.4721414 0.8135831 -0.49303014 -312.65826 0 555500 -312.65826 -312.65826 0.24825402 0.20213061 -0.083555436 0.62618689 -312.65826 0 555600 -312.65826 -312.65826 -0.28791008 -0.93896555 0.78654658 -0.71131128 -312.65826 0 555700 -312.65826 -312.65826 0.058126791 0.074411983 0.044903461 0.055064929 -312.65826 0 555771 -312.65826 -312.65826 0.00048027468 -0.0024801257 0.00092910646 0.0029918433 -312.65826 0 Loop time of 9.23064 on 1 procs for 524 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 = -312.654464962 -312.658261429 -312.658261429 Force two-norm initial, final = 0.941314 6.27439e-06 Force max component initial, final = 0.845273 3.63548e-06 Final line search alpha, max atom move = 1 3.63548e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0361 | 8.0361 | 8.0361 | 0.0 | 87.06 Neigh | 0.53184 | 0.53184 | 0.53184 | 0.0 | 5.76 Comm | 0.20965 | 0.20965 | 0.20965 | 0.0 | 2.27 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.01 Other | | 0.4519 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 555771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555771 -312.76148 -312.76148 -129.03194 252.82345 33.094506 -673.01377 -312.76148 0 555800 -312.7648 -312.7648 26.061685 38.365672 23.543133 16.276251 -312.7648 0 555900 -312.76522 -312.76522 0.72906462 -7.8772741 -12.961785 23.026252 -312.76522 0 556000 -312.76524 -312.76524 -0.087648697 0.27345704 -0.69725032 0.16084719 -312.76524 0 556100 -312.76524 -312.76524 0.52690102 0.55210151 0.67595173 0.35264983 -312.76524 0 556200 -312.76524 -312.76524 0.17859205 -0.33259693 0.32250223 0.54587085 -312.76524 0 556300 -312.76524 -312.76524 -0.03825839 -0.026517866 0.023234854 -0.11149216 -312.76524 0 556400 -312.76524 -312.76524 -0.095064979 -0.046773368 -0.12308755 -0.11533402 -312.76524 0 556500 -312.76524 -312.76524 0.017449101 -0.040069112 0.057862946 0.034553469 -312.76524 0 556600 -312.76524 -312.76524 -2.3705216e-06 -0.00028517671 8.1985136e-05 0.00019608001 -312.76524 0 556687 -312.76524 -312.76524 -4.7447218e-06 -5.5426693e-06 -4.3582288e-06 -4.3332672e-06 -312.76524 0 Loop time of 15.5251 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.761482858 -312.765238938 -312.765238938 Force two-norm initial, final = 0.905614 1.03033e-08 Force max component initial, final = 0.817457 6.72895e-09 Final line search alpha, max atom move = 1 6.72895e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.968 | 13.968 | 13.968 | 0.0 | 89.97 Neigh | 0.4242 | 0.4242 | 0.4242 | 0.0 | 2.73 Comm | 0.26166 | 0.26166 | 0.26166 | 0.0 | 1.69 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.022145 | 0.022145 | 0.022145 | 0.0 | 0.14 Other | | 0.8491 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 556687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556687 -312.86081 -312.86081 -145.38993 185.53522 0.08970774 -621.79472 -312.86081 0 556700 -312.86317 -312.86317 -54.087506 19.765156 -145.24559 -36.782082 -312.86317 0 556800 -312.86407 -312.86407 -3.9935044 -11.836849 -20.416225 20.272561 -312.86407 0 556900 -312.8641 -312.8641 0.99917504 0.38686692 0.60040118 2.010257 -312.8641 0 557000 -312.8641 -312.8641 2.0315387 1.6777423 2.4974174 1.9194564 -312.8641 0 557100 -312.8641 -312.8641 0.12098341 -0.076824532 0.52580481 -0.086030061 -312.8641 0 557200 -312.8641 -312.8641 0.0061344257 0.028468978 0.015388685 -0.025454386 -312.8641 0 557300 -312.8641 -312.8641 -0.0018503991 -0.02234645 0.013017437 0.0037778155 -312.8641 0 557358 -312.8641 -312.8641 0.00078980064 -0.0033287627 0.0066901709 -0.00099200627 -312.8641 0 Loop time of 11.4249 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.860808959 -312.864096871 -312.864096871 Force two-norm initial, final = 0.818386 1.43212e-05 Force max component initial, final = 0.755059 8.12247e-06 Final line search alpha, max atom move = 1 8.12247e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.162 | 10.162 | 10.162 | 0.0 | 88.95 Neigh | 0.41227 | 0.41227 | 0.41227 | 0.0 | 3.61 Comm | 0.2892 | 0.2892 | 0.2892 | 0.0 | 2.53 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.01 Other | | 0.5595 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557358 -312.9464 -312.9464 -169.37187 67.55952 52.854158 -628.5293 -312.9464 0 557400 -312.94883 -312.94883 23.91947 -6.1774115 70.763765 7.1720558 -312.94883 0 557500 -312.94909 -312.94909 0.5769649 -2.1401071 2.368196 1.5028057 -312.94909 0 557600 -312.94909 -312.94909 -1.2330871 -1.249974 -1.6312959 -0.81799141 -312.94909 0 557700 -312.9491 -312.9491 -0.58859534 0.11827707 -0.69026635 -1.1937967 -312.9491 0 557800 -312.9491 -312.9491 0.11193439 0.24256339 -0.26052324 0.35376302 -312.9491 0 557877 -312.9491 -312.9491 -0.0095234566 -0.013193362 -0.0064803025 -0.0088967055 -312.9491 0 Loop time of 8.99967 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.946396411 -312.949096994 -312.949096994 Force two-norm initial, final = 0.793836 3.1193e-05 Force max component initial, final = 0.763039 1.60108e-05 Final line search alpha, max atom move = 1 1.60108e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7721 | 7.7721 | 7.7721 | 0.0 | 86.36 Neigh | 0.37951 | 0.37951 | 0.37951 | 0.0 | 4.22 Comm | 0.27737 | 0.27737 | 0.27737 | 0.0 | 3.08 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.01 Other | | 0.5694 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 557877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557877 -313.01116 -313.01116 -117.02974 36.177534 99.450927 -486.71769 -313.01116 0 557900 -313.0125 -313.0125 15.396529 1.4244493 16.053808 28.71133 -313.0125 0 558000 -313.01276 -313.01276 3.8290791 0.065811881 6.7735395 4.6478859 -313.01276 0 558100 -313.01276 -313.01276 -0.060316213 1.3567142 -3.6389412 2.1012783 -313.01276 0 558200 -313.01277 -313.01277 -1.8308857 0.9085726 -2.7555477 -3.6456822 -313.01277 0 558300 -313.01277 -313.01277 -0.013564083 0.041625537 -0.011738705 -0.070579082 -313.01277 0 558400 -313.01277 -313.01277 -0.00011099886 -0.00066038488 0.00020047248 0.00012691583 -313.01277 0 558500 -313.01277 -313.01277 -1.2724883e-05 -1.7199476e-05 -7.7783618e-06 -1.3196812e-05 -313.01277 0 558600 -313.01277 -313.01277 -5.1648042e-07 -2.5138211e-07 -7.6413669e-07 -5.3392245e-07 -313.01277 0 558700 -313.01277 -313.01277 -8.6191498e-09 -1.999375e-08 -5.2827645e-09 -5.80935e-10 -313.01277 0 558731 -313.01277 -313.01277 -1.4607035e-09 1.8626425e-09 -2.1286295e-09 -4.1161235e-09 -313.01277 0 Loop time of 14.556 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.011161471 -313.012766518 -313.012766518 Force two-norm initial, final = 0.621588 9.26603e-12 Force max component initial, final = 0.590733 4.9965e-12 Final line search alpha, max atom move = 1 4.9965e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.027 | 13.027 | 13.027 | 0.0 | 89.50 Neigh | 0.38772 | 0.38772 | 0.38772 | 0.0 | 2.66 Comm | 0.26235 | 0.26235 | 0.26235 | 0.0 | 1.80 Output | 0.020646 | 0.020646 | 0.020646 | 0.0 | 0.14 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.01 Other | | 0.8561 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 80 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 : 558731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558731 -313.04906 -313.04906 -44.146046 -38.03686 130.47432 -224.8756 -313.04906 0 558800 -313.0495 -313.0495 -0.35824982 -1.1017296 4.7714779 -4.7444978 -313.0495 0 558900 -313.04952 -313.04952 0.051010847 -1.4354568 0.43967871 1.1488106 -313.04952 0 559000 -313.04952 -313.04952 0.60872243 -0.4549231 0.84190444 1.439186 -313.04952 0 559100 -313.04952 -313.04952 -0.096729027 -0.65313655 0.35656472 0.0063847479 -313.04952 0 559200 -313.04952 -313.04952 -0.043969168 -0.14743253 0.101249 -0.085723976 -313.04952 0 559300 -313.04952 -313.04952 0.11080039 0.16061622 0.037778108 0.13400685 -313.04952 0 559400 -313.04952 -313.04952 -0.0011484735 0.0033997044 -0.0072774784 0.00043235358 -313.04952 0 559491 -313.04952 -313.04952 0.0044047789 0.0034140685 0.0050685676 0.0047317007 -313.04952 0 Loop time of 12.9725 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.04906123 -313.049523923 -313.049523923 Force two-norm initial, final = 0.329721 9.39889e-06 Force max component initial, final = 0.272887 6.14966e-06 Final line search alpha, max atom move = 1 6.14966e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.666 | 11.666 | 11.666 | 0.0 | 89.93 Neigh | 0.43903 | 0.43903 | 0.43903 | 0.0 | 3.38 Comm | 0.22453 | 0.22453 | 0.22453 | 0.0 | 1.73 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.038125 | 0.038125 | 0.038125 | 0.0 | 0.29 Other | | 0.6041 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 559491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559491 -313.05724 -313.05724 -35.008173 -140.77048 151.87837 -116.13241 -313.05724 0 559500 -313.0573 -313.0573 17.888955 -9.6629891 57.030822 6.2990334 -313.0573 0 559600 -313.05733 -313.05733 -1.2000313 2.6060397 -2.1893265 -4.016807 -313.05733 0 559700 -313.05733 -313.05733 0.36735026 -0.48158545 1.2148599 0.36877635 -313.05733 0 559800 -313.05733 -313.05733 0.069504382 0.13799754 -0.045358835 0.11587444 -313.05733 0 559900 -313.05733 -313.05733 0.04037318 0.03876701 0.028408728 0.053943801 -313.05733 0 559956 -313.05733 -313.05733 -0.0091958793 -0.0067164618 -0.007148174 -0.013723002 -313.05733 0 Loop time of 7.88902 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 = -313.05723803 -313.057327968 -313.057327968 Force two-norm initial, final = 0.289474 2.26106e-05 Force max component initial, final = 0.184293 1.66523e-05 Final line search alpha, max atom move = 1 1.66523e-05 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0507 | 7.0507 | 7.0507 | 0.0 | 89.37 Neigh | 0.18398 | 0.18398 | 0.18398 | 0.0 | 2.33 Comm | 0.18178 | 0.18178 | 0.18178 | 0.0 | 2.30 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.01 Other | | 0.4714 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 559956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559956 -313.03805 -313.03805 11.862677 -220.17467 175.03387 80.728827 -313.03805 0 560000 -313.03819 -313.03819 -0.10429874 -2.4880233 3.5803113 -1.4051842 -313.03819 0 560100 -313.03819 -313.03819 -1.2958472 0.95895619 -4.2356485 -0.61084938 -313.03819 0 560200 -313.03819 -313.03819 0.27675552 0.96874197 0.18888733 -0.32736275 -313.03819 0 560300 -313.03819 -313.03819 0.1983165 0.53406243 0.016778317 0.044108742 -313.03819 0 560400 -313.03819 -313.03819 0.01484067 -0.028736366 0.015965127 0.057293249 -313.03819 0 560427 -313.03819 -313.03819 -0.0021551979 -0.0049152342 -0.0078662416 0.0063158821 -313.03819 0 Loop time of 7.8249 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.038052539 -313.03819289 -313.03819289 Force two-norm initial, final = 0.357595 1.49991e-05 Force max component initial, final = 0.267153 9.54302e-06 Final line search alpha, max atom move = 1 9.54302e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1989 | 7.1989 | 7.1989 | 0.0 | 92.00 Neigh | 0.051089 | 0.051089 | 0.051089 | 0.0 | 0.65 Comm | 0.16796 | 0.16796 | 0.16796 | 0.0 | 2.15 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.4059 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 560427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560427 -312.9959 -312.9959 54.045089 -251.92513 225.33879 188.7216 -312.9959 0 560500 -312.99649 -312.99649 -6.6845414 -6.1790292 -9.3665696 -4.5080255 -312.99649 0 560600 -312.9965 -312.9965 -0.16493403 0.33298829 -1.0075873 0.17979694 -312.9965 0 560700 -312.9965 -312.9965 1.6296181 2.3994103 0.1301465 2.3592976 -312.9965 0 560800 -312.9965 -312.9965 0.25614462 0.59360095 -0.16605073 0.34088365 -312.9965 0 560900 -312.9965 -312.9965 0.3272341 0.25854404 0.48368859 0.23946967 -312.9965 0 561000 -312.9965 -312.9965 -0.0026461928 -0.0017287384 -0.0014207181 -0.0047891219 -312.9965 0 561100 -312.9965 -312.9965 0.00017092371 8.8024884e-05 0.00027208921 0.00015265704 -312.9965 0 561151 -312.9965 -312.9965 -0.00023007623 -0.00022961242 -0.00023342973 -0.00022718654 -312.9965 0 Loop time of 12.1102 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.995896056 -312.996503823 -312.996503823 Force two-norm initial, final = 0.478717 4.86624e-07 Force max component initial, final = 0.305683 2.83198e-07 Final line search alpha, max atom move = 1 2.83198e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 89.87 Neigh | 0.23269 | 0.23269 | 0.23269 | 0.0 | 1.92 Comm | 0.19967 | 0.19967 | 0.19967 | 0.0 | 1.65 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.01 Other | | 0.7924 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 47 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 : 561151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561151 -312.93944 -312.93944 178.41614 -225.29146 244.91264 515.62724 -312.93944 0 561200 -312.94095 -312.94095 13.113084 -10.292883 32.474983 17.157153 -312.94095 0 561300 -312.94102 -312.94102 1.4635972 -0.53602778 2.9551187 1.9717008 -312.94102 0 561400 -312.94102 -312.94102 0.13502282 -0.85242823 0.091870245 1.1656265 -312.94102 0 561500 -312.94102 -312.94102 -0.012369316 0.054614013 0.027565971 -0.11928793 -312.94102 0 561600 -312.94102 -312.94102 0.0042132508 0.035592901 -0.004116173 -0.018836975 -312.94102 0 561700 -312.94102 -312.94102 0.00014628716 -0.00020352334 -0.00037410556 0.0010164904 -312.94102 0 561730 -312.94102 -312.94102 0.00045258132 0.00050904918 0.00054943188 0.00029926289 -312.94102 0 Loop time of 9.82795 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.939436555 -312.941020488 -312.941020488 Force two-norm initial, final = 0.757308 9.81369e-07 Force max component initial, final = 0.625704 6.6675e-07 Final line search alpha, max atom move = 1 6.6675e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6729 | 8.6729 | 8.6729 | 0.0 | 88.25 Neigh | 0.31707 | 0.31707 | 0.31707 | 0.0 | 3.23 Comm | 0.23818 | 0.23818 | 0.23818 | 0.0 | 2.42 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.01 Other | | 0.5984 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 561730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561730 -312.87574 -312.87574 121.07518 -327.59123 160.47355 530.34324 -312.87574 0 561800 -312.87744 -312.87744 -6.3518078 14.365321 -18.281418 -15.139327 -312.87744 0 561900 -312.87751 -312.87751 3.2765193 9.619405 -4.2425297 4.4526827 -312.87751 0 562000 -312.87751 -312.87751 2.2244171 4.3308504 3.0219844 -0.67958348 -312.87751 0 562100 -312.87751 -312.87751 0.069870703 0.54655196 0.17271716 -0.509657 -312.87751 0 562200 -312.87751 -312.87751 -0.14445635 -0.14069432 -0.12345849 -0.16921624 -312.87751 0 562266 -312.87751 -312.87751 0.0015689872 0.0031308216 0.0010768772 0.00049926274 -312.87751 0 Loop time of 9.39245 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.875743477 -312.877511352 -312.877511352 Force two-norm initial, final = 0.795615 4.49548e-06 Force max component initial, final = 0.643718 3.80198e-06 Final line search alpha, max atom move = 1 3.80198e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1076 | 8.1076 | 8.1076 | 0.0 | 86.32 Neigh | 0.44819 | 0.44819 | 0.44819 | 0.0 | 4.77 Comm | 0.21854 | 0.21854 | 0.21854 | 0.0 | 2.33 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.037765 | 0.037765 | 0.037765 | 0.0 | 0.40 Other | | 0.5802 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 101 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 : 562266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562266 -312.81114 -312.81114 81.611265 -306.89174 131.49071 420.23483 -312.81114 0 562300 -312.81251 -312.81251 34.498895 3.2741319 45.269003 54.953549 -312.81251 0 562400 -312.81258 -312.81258 0.47868833 0.84755942 -0.81791877 1.4064243 -312.81258 0 562500 -312.81259 -312.81259 2.4096822 1.0664533 2.5833838 3.5792094 -312.81259 0 562600 -312.81259 -312.81259 0.037048421 0.062220412 0.034332645 0.014592206 -312.81259 0 562679 -312.81259 -312.81259 0.0027273564 -0.0075138438 -0.0043024152 0.019998328 -312.81259 0 Loop time of 7.1111 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.811142849 -312.812585366 -312.812585366 Force two-norm initial, final = 0.668741 2.65387e-05 Force max component initial, final = 0.510159 2.42744e-05 Final line search alpha, max atom move = 1 2.42744e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2383 | 6.2383 | 6.2383 | 0.0 | 87.73 Neigh | 0.42458 | 0.42458 | 0.42458 | 0.0 | 5.97 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 1.50 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.01 Other | | 0.3405 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 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 : 562679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562679 -312.74999 -312.74999 104.05408 -240.22695 114.12705 438.26213 -312.74999 0 562700 -312.75123 -312.75123 -4.9181598 -8.5117481 -7.419243 1.1765118 -312.75123 0 562800 -312.75146 -312.75146 3.9791066 4.0970865 1.7161503 6.124083 -312.75146 0 562900 -312.75147 -312.75147 -0.042147797 -0.014965883 0.54897144 -0.66044895 -312.75147 0 563000 -312.75147 -312.75147 0.058817966 0.69889722 -0.060718783 -0.46172454 -312.75147 0 563100 -312.75148 -312.75148 -0.24214575 -0.45206201 -0.58192748 0.30755223 -312.75148 0 563200 -312.75148 -312.75148 -0.26599195 -0.41843742 -0.45204656 0.072508126 -312.75148 0 563300 -312.75148 -312.75148 0.080875849 0.11483717 0.10935657 0.018433807 -312.75148 0 563400 -312.75148 -312.75148 0.0093667205 0.012167555 0.011696517 0.004236089 -312.75148 0 563500 -312.75148 -312.75148 -4.8156714e-07 -1.7620866e-06 -1.3942744e-06 1.7116596e-06 -312.75148 0 563600 -312.75148 -312.75148 3.8341569e-08 3.0858324e-08 4.8714397e-08 3.5451986e-08 -312.75148 0 563611 -312.75148 -312.75148 -5.4083353e-08 -7.5561728e-08 4.555194e-08 -1.3224027e-07 -312.75148 0 Loop time of 15.8802 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.749993072 -312.751475505 -312.751475505 Force two-norm initial, final = 0.638947 1.97253e-10 Force max component initial, final = 0.532108 1.6054e-10 Final line search alpha, max atom move = 1 1.6054e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.216 | 14.216 | 14.216 | 0.0 | 89.52 Neigh | 0.63565 | 0.63565 | 0.63565 | 0.0 | 4.00 Comm | 0.2763 | 0.2763 | 0.2763 | 0.0 | 1.74 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 0.01 Other | | 0.7502 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 116 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 : 563611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563611 -312.69881 -312.69881 50.380189 -281.06004 115.73674 316.46386 -312.69881 0 563700 -312.69971 -312.69971 19.762627 10.871949 26.538634 21.877297 -312.69971 0 563800 -312.69972 -312.69972 -0.64476533 -2.028036 0.84672588 -0.75298586 -312.69972 0 563900 -312.69972 -312.69972 -1.1629348 -3.501064 0.44954334 -0.43728381 -312.69972 0 564000 -312.69972 -312.69972 -0.036247422 -0.064115891 0.4757995 -0.52042588 -312.69972 0 564100 -312.69972 -312.69972 -0.023605236 -0.035974112 -0.021655338 -0.013186257 -312.69972 0 564200 -312.69972 -312.69972 -4.0457829e-05 -0.00014096554 -1.9392674e-05 3.8984727e-05 -312.69972 0 564258 -312.69972 -312.69972 -1.4217277e-06 -1.5055545e-05 9.242732e-06 1.5476299e-06 -312.69972 0 Loop time of 10.8758 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.698811552 -312.699719908 -312.699719908 Force two-norm initial, final = 0.546808 2.25487e-08 Force max component initial, final = 0.384302 1.82886e-08 Final line search alpha, max atom move = 1 1.82886e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8653 | 9.8653 | 9.8653 | 0.0 | 90.71 Neigh | 0.19995 | 0.19995 | 0.19995 | 0.0 | 1.84 Comm | 0.1712 | 0.1712 | 0.1712 | 0.0 | 1.57 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.20 Other | | 0.6175 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 42 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 : 564258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564258 -312.65903 -312.65903 62.300707 -237.5324 86.111488 338.32303 -312.65903 0 564300 -312.6597 -312.6597 -14.468176 3.171436 -32.662638 -13.913326 -312.6597 0 564400 -312.65974 -312.65974 0.53797776 3.09694 -0.33780218 -1.1452045 -312.65974 0 564500 -312.65974 -312.65974 -1.2552344 -0.3811745 -0.83366788 -2.5508609 -312.65974 0 564600 -312.65974 -312.65974 1.321176 1.3854634 2.1386601 0.43940462 -312.65974 0 564700 -312.65974 -312.65974 0.3297303 -0.47678816 0.23670686 1.2292722 -312.65974 0 564800 -312.65974 -312.65974 -0.002289022 -0.0051347628 0.0065201229 -0.008252426 -312.65974 0 564900 -312.65974 -312.65974 0.00014029644 6.7789896e-05 0.00012323347 0.00022986594 -312.65974 0 564992 -312.65974 -312.65974 2.3865226e-05 9.8048099e-07 3.739558e-05 3.3219615e-05 -312.65974 0 Loop time of 12.3908 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.659031594 -312.659743049 -312.659743049 Force two-norm initial, final = 0.522287 6.20359e-08 Force max component initial, final = 0.41088 4.54159e-08 Final line search alpha, max atom move = 1 4.54159e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.161 | 11.161 | 11.161 | 0.0 | 90.07 Neigh | 0.34561 | 0.34561 | 0.34561 | 0.0 | 2.79 Comm | 0.25407 | 0.25407 | 0.25407 | 0.0 | 2.05 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.01 Other | | 0.6287 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 564992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564992 -312.63309 -312.63309 31.621035 -135.16166 54.954139 175.07063 -312.63309 0 565000 -312.63329 -312.63329 46.639912 -21.114427 86.502698 74.531466 -312.63329 0 565100 -312.63335 -312.63335 0.16999329 1.3260049 0.3704296 -1.1864546 -312.63335 0 565200 -312.63335 -312.63335 0.3671013 0.40948041 0.088371098 0.60345238 -312.63335 0 565300 -312.63335 -312.63335 0.013126584 0.16282288 -0.076461993 -0.046981139 -312.63335 0 565400 -312.63335 -312.63335 -0.0021749874 -0.0021458191 -0.0020954504 -0.0022836927 -312.63335 0 565500 -312.63335 -312.63335 1.8666348e-06 -2.1374793e-07 4.4173601e-06 1.3962923e-06 -312.63335 0 565503 -312.63335 -312.63335 1.2650747e-08 2.6811476e-07 1.5551199e-07 -3.856745e-07 -312.63335 0 Loop time of 8.59233 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.633087027 -312.633348005 -312.633348005 Force two-norm initial, final = 0.284432 1.29449e-09 Force max component initial, final = 0.212637 4.68408e-10 Final line search alpha, max atom move = 1 4.68408e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8232 | 7.8232 | 7.8232 | 0.0 | 91.05 Neigh | 0.14253 | 0.14253 | 0.14253 | 0.0 | 1.66 Comm | 0.16773 | 0.16773 | 0.16773 | 0.0 | 1.95 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.01 Other | | 0.4576 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 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 : 565503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565503 -312.62156 -312.62156 40.486452 11.532263 24.761507 85.165587 -312.62156 0 565600 -312.62163 -312.62163 0.11435761 -0.56796192 0.72300841 0.18802635 -312.62163 0 565700 -312.62163 -312.62163 0.29028427 0.58319506 -0.21355041 0.50120817 -312.62163 0 565800 -312.62163 -312.62163 0.013381448 -0.0028803521 0.030872722 0.012151973 -312.62163 0 565900 -312.62163 -312.62163 0.00030674646 -0.0016740568 -0.0020149311 0.0046092273 -312.62163 0 566000 -312.62163 -312.62163 -4.3483266e-07 -3.1435007e-06 -2.9647039e-06 4.8037066e-06 -312.62163 0 566046 -312.62163 -312.62163 -7.4563227e-08 -5.4969934e-08 -1.0502386e-07 -6.3695884e-08 -312.62163 0 Loop time of 9.003 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.621561446 -312.621628546 -312.621628546 Force two-norm initial, final = 0.11381 1.65519e-10 Force max component initial, final = 0.103446 1.27573e-10 Final line search alpha, max atom move = 1 1.27573e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3035 | 8.3035 | 8.3035 | 0.0 | 92.23 Neigh | 0.054234 | 0.054234 | 0.054234 | 0.0 | 0.60 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 1.87 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.017395 | 0.017395 | 0.017395 | 0.0 | 0.19 Other | | 0.4595 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 15 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 : 566046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566046 -312.62566 -312.62566 -19.588312 -22.84089 -6.5175755 -29.406469 -312.62566 0 566100 -312.62567 -312.62567 -2.447612 -2.4990024 -2.1540835 -2.6897502 -312.62567 0 566200 -312.62567 -312.62567 -0.13091638 -0.40709945 -1.068447 1.0827973 -312.62567 0 566300 -312.62567 -312.62567 0.65558494 0.45088345 0.64558391 0.87028745 -312.62567 0 566400 -312.62567 -312.62567 -0.044746751 -0.065959874 -0.029563268 -0.038717112 -312.62567 0 566500 -312.62567 -312.62567 -0.00081255109 0.013102287 -0.047367986 0.031828045 -312.62567 0 566600 -312.62567 -312.62567 -2.8393605e-06 2.7845477e-06 -8.7906268e-06 -2.5120025e-06 -312.62567 0 566700 -312.62567 -312.62567 -4.1509687e-07 -2.0061591e-06 2.2412966e-07 5.3673882e-07 -312.62567 0 566800 -312.62567 -312.62567 1.552825e-07 7.5319608e-08 1.8990367e-07 2.0062424e-07 -312.62567 0 566844 -312.62567 -312.62567 -6.9807776e-09 -6.8121991e-09 -7.8036906e-09 -6.3264432e-09 -312.62567 0 Loop time of 13.1556 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.625658776 -312.625671678 -312.625671678 Force two-norm initial, final = 0.0480381 2.03163e-11 Force max component initial, final = 0.0357204 9.47894e-12 Final line search alpha, max atom move = 1 9.47894e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.066 | 12.066 | 12.066 | 0.0 | 91.72 Neigh | 0.0035641 | 0.0035641 | 0.0035641 | 0.0 | 0.03 Comm | 0.32356 | 0.32356 | 0.32356 | 0.0 | 2.46 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.01 Other | | 0.7605 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566844 -312.64586 -312.64586 -67.269837 6.1166165 -44.873736 -163.05239 -312.64586 0 566900 -312.64603 -312.64603 0.10891486 3.874311 -2.5803399 -0.96722651 -312.64603 0 567000 -312.64604 -312.64604 0.65958226 0.83310009 0.8742454 0.2714013 -312.64604 0 567100 -312.64604 -312.64604 -1.4083066 -1.8055469 -1.6704246 -0.74894819 -312.64604 0 567200 -312.64604 -312.64604 -1.1511498 -1.5481289 -0.63585911 -1.2694613 -312.64604 0 567300 -312.64604 -312.64604 0.030005888 0.062125359 -0.11250573 0.14039803 -312.64604 0 567400 -312.64604 -312.64604 0.031737252 0.05023183 0.03606315 0.0089167761 -312.64604 0 567500 -312.64604 -312.64604 -0.00022573354 2.2478271e-05 0.0024103129 -0.0031099918 -312.64604 0 567600 -312.64604 -312.64604 1.8779062e-05 2.3033886e-05 1.2606078e-05 2.0697221e-05 -312.64604 0 567700 -312.64604 -312.64604 1.4890466e-08 2.2492219e-08 4.3796458e-08 -2.161728e-08 -312.64604 0 567722 -312.64604 -312.64604 8.7993073e-09 7.964991e-09 9.4326452e-09 9.0002858e-09 -312.64604 0 Loop time of 14.6127 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 = -312.645862366 -312.646038264 -312.646038264 Force two-norm initial, final = 0.211212 2.75012e-11 Force max component initial, final = 0.198056 1.14567e-11 Final line search alpha, max atom move = 1 1.14567e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.356 | 13.356 | 13.356 | 0.0 | 91.40 Neigh | 0.20186 | 0.20186 | 0.20186 | 0.0 | 1.38 Comm | 0.37765 | 0.37765 | 0.37765 | 0.0 | 2.58 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.01 Other | | 0.6754 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567722 -312.68095 -312.68095 -72.3149 112.4949 -74.859727 -254.57987 -312.68095 0 567800 -312.68139 -312.68139 -0.15188348 -2.3291835 -0.59113163 2.4646647 -312.68139 0 567900 -312.68139 -312.68139 0.050633434 0.086074759 0.05018913 0.015636413 -312.68139 0 568000 -312.68139 -312.68139 0.0054477252 0.016849438 0.0017335236 -0.0022397861 -312.68139 0 568020 -312.68139 -312.68139 0.0178082 0.030726993 -0.0022781487 0.024975755 -312.68139 0 Loop time of 5.03361 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.680952694 -312.681392921 -312.681392921 Force two-norm initial, final = 0.358978 6.59275e-05 Force max component initial, final = 0.309202 3.73122e-05 Final line search alpha, max atom move = 1 3.73122e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3439 | 4.3439 | 4.3439 | 0.0 | 86.30 Neigh | 0.19175 | 0.19175 | 0.19175 | 0.0 | 3.81 Comm | 0.18051 | 0.18051 | 0.18051 | 0.0 | 3.59 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.01 Other | | 0.3168 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568020 -312.72851 -312.72851 -59.973043 219.9761 -95.538072 -304.35716 -312.72851 0 568100 -312.72923 -312.72923 -7.6964462 -12.283505 -31.249164 20.44333 -312.72923 0 568200 -312.72924 -312.72924 0.32203252 -0.14098637 0.67438242 0.43270152 -312.72924 0 568300 -312.72924 -312.72924 0.15397486 0.46666232 0.38545249 -0.39019023 -312.72924 0 568400 -312.72924 -312.72924 6.0564326e-05 0.0016829657 -0.0015334192 3.2146399e-05 -312.72924 0 568500 -312.72924 -312.72924 4.2864307e-05 4.4832534e-05 4.4214767e-05 3.9545619e-05 -312.72924 0 568600 -312.72924 -312.72924 2.6109853e-07 3.0017126e-07 9.8106818e-08 3.850175e-07 -312.72924 0 568667 -312.72924 -312.72924 -2.7384856e-09 -1.0415151e-08 4.5567329e-09 -2.357039e-09 -312.72924 0 Loop time of 10.8679 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.728507572 -312.729241838 -312.729241838 Force two-norm initial, final = 0.482285 2.04174e-11 Force max component initial, final = 0.36962 1.26449e-11 Final line search alpha, max atom move = 1 1.26449e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7179 | 9.7179 | 9.7179 | 0.0 | 89.42 Neigh | 0.35564 | 0.35564 | 0.35564 | 0.0 | 3.27 Comm | 0.25362 | 0.25362 | 0.25362 | 0.0 | 2.33 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.01 Other | | 0.5392 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 568667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568667 -312.7857 -312.7857 -97.736841 208.00567 -128.57234 -372.64386 -312.7857 0 568700 -312.78671 -312.78671 2.2828682 -9.0825478 18.285649 -2.354496 -312.78671 0 568800 -312.78681 -312.78681 3.5677207 17.126258 1.012813 -7.4359093 -312.78681 0 568900 -312.78682 -312.78682 -0.69249327 0.61369102 -0.057969442 -2.6332014 -312.78682 0 569000 -312.78682 -312.78682 -0.055862055 -0.021525819 0.024008592 -0.17006894 -312.78682 0 569064 -312.78682 -312.78682 -3.6519625e-05 -0.00010622111 -0.0001835455 0.00018020774 -312.78682 0 Loop time of 7.06518 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.785703986 -312.786818377 -312.786818377 Force two-norm initial, final = 0.556762 2.53475e-06 Force max component initial, final = 0.452505 5.33245e-07 Final line search alpha, max atom move = 1 5.33245e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9285 | 5.9285 | 5.9285 | 0.0 | 83.91 Neigh | 0.58318 | 0.58318 | 0.58318 | 0.0 | 8.25 Comm | 0.19835 | 0.19835 | 0.19835 | 0.0 | 2.81 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.01 Other | | 0.3541 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 569064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569064 -312.84918 -312.84918 -77.51267 310.64805 -143.53033 -399.65573 -312.84918 0 569100 -312.85041 -312.85041 1.210373 0.85980449 10.777126 -8.0058113 -312.85041 0 569200 -312.85051 -312.85051 -3.2976864 -4.9362975 -3.0570918 -1.8996699 -312.85051 0 569300 -312.85052 -312.85052 0.30059518 2.3239628 -0.20416551 -1.2180118 -312.85052 0 569400 -312.85052 -312.85052 -0.99149058 -1.2774013 -1.3015389 -0.39553149 -312.85052 0 569500 -312.85052 -312.85052 -0.027773479 -0.053467967 -0.0073185426 -0.022533927 -312.85052 0 569600 -312.85052 -312.85052 -0.015494238 -0.0091797973 -0.017456709 -0.019846208 -312.85052 0 569700 -312.85052 -312.85052 -0.0015366044 -0.0013402713 -0.002003414 -0.0012661279 -312.85052 0 569800 -312.85052 -312.85052 -4.8617198e-05 0.0020408272 -0.0021294446 -5.7234234e-05 -312.85052 0 569837 -312.85052 -312.85052 3.2169805e-07 1.353362e-05 -1.6722442e-05 4.153916e-06 -312.85052 0 Loop time of 13.1852 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.849175054 -312.850517345 -312.850517345 Force two-norm initial, final = 0.654279 4.80091e-08 Force max component initial, final = 0.485234 2.03039e-08 Final line search alpha, max atom move = 1 2.03039e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 89.82 Neigh | 0.46469 | 0.46469 | 0.46469 | 0.0 | 3.52 Comm | 0.1971 | 0.1971 | 0.1971 | 0.0 | 1.49 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.01 Other | | 0.6793 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 569837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569837 -312.91405 -312.91405 -91.82596 317.70194 -162.04475 -431.13507 -312.91405 0 569900 -312.91548 -312.91548 3.7111386 27.438853 3.2130543 -19.518491 -312.91548 0 570000 -312.91555 -312.91555 2.3545404 5.2107139 2.058598 -0.20569068 -312.91555 0 570100 -312.91555 -312.91555 -0.30425541 -0.57856111 -0.19752198 -0.13668314 -312.91555 0 570200 -312.91555 -312.91555 -0.025570202 -0.022175088 -0.020956867 -0.03357865 -312.91555 0 570300 -312.91555 -312.91555 -0.01954079 -0.016832733 -0.023102969 -0.018686667 -312.91555 0 570384 -312.91555 -312.91555 -5.4854955e-05 -0.00017525324 0.00012932224 -0.00011863387 -312.91555 0 Loop time of 9.74419 on 1 procs for 547 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 = -312.914050663 -312.915551974 -312.915551974 Force two-norm initial, final = 0.694668 3.11615e-07 Force max component initial, final = 0.523391 2.1266e-07 Final line search alpha, max atom move = 1 2.1266e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5001 | 8.5001 | 8.5001 | 0.0 | 87.23 Neigh | 0.53432 | 0.53432 | 0.53432 | 0.0 | 5.48 Comm | 0.25244 | 0.25244 | 0.25244 | 0.0 | 2.59 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.01 Other | | 0.4561 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570384 -312.975 -312.975 -86.630147 316.72886 -176.65391 -399.96539 -312.975 0 570400 -312.97608 -312.97608 10.256872 -0.9028174 14.899779 16.773655 -312.97608 0 570500 -312.97633 -312.97633 -3.6479227 0.23016608 -0.82417628 -10.349758 -312.97633 0 570600 -312.97633 -312.97633 -0.99959046 0.66728788 -0.4877879 -3.1782714 -312.97633 0 570700 -312.97633 -312.97633 -0.98658425 -1.3654757 -1.0036949 -0.5905822 -312.97633 0 570800 -312.97633 -312.97633 0.0043766884 0.036663023 0.0014403526 -0.02497331 -312.97633 0 570900 -312.97633 -312.97633 1.3392104e-05 9.0212306e-05 -0.00016117186 0.00011113587 -312.97633 0 570904 -312.97633 -312.97633 -0.00010122903 -0.00019688218 0.00024510541 -0.00035191033 -312.97633 0 Loop time of 9.28113 on 1 procs for 520 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 = -312.974999616 -312.976333174 -312.976333174 Force two-norm initial, final = 0.669214 5.74977e-07 Force max component initial, final = 0.485484 4.27209e-07 Final line search alpha, max atom move = 1 4.27209e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.22 | 8.22 | 8.22 | 0.0 | 88.57 Neigh | 0.31076 | 0.31076 | 0.31076 | 0.0 | 3.35 Comm | 0.32664 | 0.32664 | 0.32664 | 0.0 | 3.52 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.02149 | 0.02149 | 0.02149 | 0.0 | 0.23 Other | | 0.4021 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 57 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 : 570904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570904 -313.02428 -313.02428 -111.92951 236.1703 -197.41853 -374.5403 -313.02428 0 571000 -313.02531 -313.02531 3.0447213 -11.169366 4.0346592 16.268871 -313.02531 0 571100 -313.02536 -313.02536 0.12063009 0.077835224 -0.5841434 0.86819846 -313.02536 0 571200 -313.02536 -313.02536 1.4903844 1.7131403 0.47406432 2.2839487 -313.02536 0 571300 -313.02536 -313.02536 -0.020298564 0.11316376 -0.097774575 -0.076284881 -313.02536 0 571400 -313.02536 -313.02536 -0.12418768 -0.054441294 -0.13572849 -0.18239326 -313.02536 0 571500 -313.02536 -313.02536 -0.13038695 -0.017357951 -0.18478692 -0.18901597 -313.02536 0 571600 -313.02536 -313.02536 -0.072463449 -0.040721367 -0.1294994 -0.047169584 -313.02536 0 571700 -313.02536 -313.02536 0.0010532941 0.0012367131 0.00092775642 0.00099541266 -313.02536 0 571716 -313.02536 -313.02536 3.7771653e-05 -0.00012197209 -0.00025322778 0.00048851483 -313.02536 0 Loop time of 14.7815 on 1 procs for 812 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 = -313.024284705 -313.025357314 -313.025357314 Force two-norm initial, final = 0.599726 9.83672e-07 Force max component initial, final = 0.454565 5.92939e-07 Final line search alpha, max atom move = 1 5.92939e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 87.33 Neigh | 0.76668 | 0.76668 | 0.76668 | 0.0 | 5.19 Comm | 0.38313 | 0.38313 | 0.38313 | 0.0 | 2.59 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.01 Other | | 0.7211 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 571716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571716 -313.05614 -313.05614 -37.189229 259.45718 -179.62191 -191.40296 -313.05614 0 571800 -313.05653 -313.05653 -1.049107 -4.2056002 3.1334159 -2.0751368 -313.05653 0 571900 -313.05653 -313.05653 -1.2279302 -1.1261701 -1.58984 -0.96778044 -313.05653 0 572000 -313.05653 -313.05653 -0.23764401 -0.50065594 -0.10964583 -0.10263025 -313.05653 0 572100 -313.05653 -313.05653 0.32207261 0.26120917 -0.043032418 0.74804107 -313.05653 0 572200 -313.05653 -313.05653 0.06616901 0.033270628 0.15867379 0.0065626096 -313.05653 0 572300 -313.05653 -313.05653 -0.0019424853 -0.0026897189 -1.8660873e-05 -0.0031190762 -313.05653 0 572400 -313.05653 -313.05653 -0.00010163099 -0.00037776481 -0.00010222816 0.00017510001 -313.05653 0 572500 -313.05653 -313.05653 -1.9047253e-09 -8.8788866e-10 1.8041053e-08 -2.286734e-08 -313.05653 0 572600 -313.05653 -313.05653 -1.2080307e-08 1.0471342e-08 -3.4594818e-08 -1.2117446e-08 -313.05653 0 572630 -313.05653 -313.05653 2.7005991e-09 8.1163458e-10 4.4104209e-09 2.8797418e-09 -313.05653 0 Loop time of 16.1796 on 1 procs for 914 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 = -313.05614348 -313.056533967 -313.056533967 Force two-norm initial, final = 0.45343 8.86671e-12 Force max component initial, final = 0.314838 5.35259e-12 Final line search alpha, max atom move = 1 5.35259e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.728 | 14.728 | 14.728 | 0.0 | 91.03 Neigh | 0.26208 | 0.26208 | 0.26208 | 0.0 | 1.62 Comm | 0.41309 | 0.41309 | 0.41309 | 0.0 | 2.55 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0019832 | 0.0019832 | 0.0019832 | 0.0 | 0.01 Other | | 0.7746 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572630 -313.06389 -313.06389 -22.088835 204.32427 -153.37446 -117.21631 -313.06389 0 572700 -313.06406 -313.06406 1.2082443 -3.8204972 3.2645211 4.180709 -313.06406 0 572800 -313.06407 -313.06407 2.8037083 0.89241019 4.2890336 3.2296812 -313.06407 0 572900 -313.06408 -313.06408 -0.75155618 -2.7304769 2.0643596 -1.5885513 -313.06408 0 573000 -313.06408 -313.06408 -0.88743696 -1.7856099 0.44406352 -1.3207645 -313.06408 0 573100 -313.06408 -313.06408 -0.32738281 0.12328163 -0.070863581 -1.0345665 -313.06408 0 573200 -313.06408 -313.06408 -0.23244644 -0.32706615 -0.24126066 -0.1290125 -313.06408 0 573300 -313.06408 -313.06408 -0.4919249 -0.64340967 -0.47967559 -0.35268946 -313.06408 0 573400 -313.06408 -313.06408 0.011758983 -0.02191431 0.062352191 -0.0051609321 -313.06408 0 573500 -313.06408 -313.06408 8.9202545e-05 -4.8903031e-05 -0.00014898351 0.00046549417 -313.06408 0 573535 -313.06408 -313.06408 -0.00019344225 0.00037891063 -0.00056326376 -0.00039597361 -313.06408 0 Loop time of 16.0558 on 1 procs for 905 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 = -313.063893241 -313.064081116 -313.064081116 Force two-norm initial, final = 0.342428 1.25941e-06 Force max component initial, final = 0.247924 6.83545e-07 Final line search alpha, max atom move = 1 6.83545e-07 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.372 | 14.372 | 14.372 | 0.0 | 89.51 Neigh | 0.33223 | 0.33223 | 0.33223 | 0.0 | 2.07 Comm | 0.36015 | 0.36015 | 0.36015 | 0.0 | 2.24 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.01 Other | | 0.9896 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 573535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573535 -313.04407 -313.04407 51.62007 137.12785 -133.94047 151.67283 -313.04407 0 573600 -313.04425 -313.04425 0.6073399 1.2249567 -1.128784 1.7258471 -313.04425 0 573700 -313.04425 -313.04425 0.5561582 0.98305289 0.47359299 0.21182874 -313.04425 0 573800 -313.04425 -313.04425 -0.35132488 0.11869145 -0.69520245 -0.47746363 -313.04425 0 573900 -313.04426 -313.04426 0.24775612 0.23209331 0.86076348 -0.34958843 -313.04426 0 574000 -313.04426 -313.04426 -0.0038230356 0.0021453171 -0.0095527591 -0.0040616648 -313.04426 0 574088 -313.04426 -313.04426 -7.6190733e-05 -0.00022139054 -0.00028438082 0.00027719916 -313.04426 0 Loop time of 9.79222 on 1 procs for 553 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 = -313.044066584 -313.04425504 -313.04425504 Force two-norm initial, final = 0.300662 5.92492e-07 Force max component initial, final = 0.184032 3.45124e-07 Final line search alpha, max atom move = 1 3.45124e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8802 | 8.8802 | 8.8802 | 0.0 | 90.69 Neigh | 0.26545 | 0.26545 | 0.26545 | 0.0 | 2.71 Comm | 0.22825 | 0.22825 | 0.22825 | 0.0 | 2.33 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.043513 | 0.043513 | 0.043513 | 0.0 | 0.44 Other | | 0.3746 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574088 -312.99516 -312.99516 74.420282 8.2960627 -119.30391 334.26869 -312.99516 0 574100 -312.99585 -312.99585 13.969424 17.854458 10.227454 13.826359 -312.99585 0 574200 -312.99612 -312.99612 -1.9727128 -1.1249181 -0.16825524 -4.6249651 -312.99612 0 574300 -312.99612 -312.99612 -0.21928302 0.18441023 -0.12595805 -0.71630124 -312.99612 0 574400 -312.99612 -312.99612 0.27988906 0.76447039 0.83451303 -0.75931624 -312.99612 0 574500 -312.99612 -312.99612 0.84256031 0.1621466 1.0108008 1.3547335 -312.99612 0 574600 -312.99612 -312.99612 -0.005581902 0.0052121799 -0.036334511 0.014376625 -312.99612 0 574700 -312.99612 -312.99612 0.000434333 0.0016796145 -0.0037473944 0.0033707789 -312.99612 0 574800 -312.99612 -312.99612 -9.804137e-05 -9.6396806e-05 -9.6756852e-05 -0.00010097045 -312.99612 0 574803 -312.99612 -312.99612 -3.7930282e-06 -3.4766208e-06 3.4259999e-06 -1.1328464e-05 -312.99612 0 Loop time of 12.7176 on 1 procs for 715 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 = -312.995163327 -312.99612345 -312.99612345 Force two-norm initial, final = 0.444438 1.0113e-07 Force max component initial, final = 0.405612 1.98301e-08 Final line search alpha, max atom move = 1 1.98301e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.335 | 11.335 | 11.335 | 0.0 | 89.13 Neigh | 0.34785 | 0.34785 | 0.34785 | 0.0 | 2.74 Comm | 0.21711 | 0.21711 | 0.21711 | 0.0 | 1.71 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.01 Other | | 0.8162 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574803 -312.92114 -312.92114 106.62183 -61.560999 -85.130411 466.55691 -312.92114 0 574900 -312.92289 -312.92289 3.3304984 0.54258656 3.8001148 5.6487939 -312.92289 0 575000 -312.9229 -312.9229 -3.0296808 -3.6417357 -3.3670535 -2.0802533 -312.9229 0 575100 -312.9229 -312.9229 -0.34322957 -0.20178009 -0.18097644 -0.64693218 -312.9229 0 575200 -312.9229 -312.9229 0.16712767 0.11556571 0.24710874 0.13870855 -312.9229 0 575300 -312.9229 -312.9229 0.096691331 0.0058529006 0.2132029 0.071018191 -312.9229 0 575400 -312.9229 -312.9229 0.025713762 0.037520512 0.0058594891 0.033761285 -312.9229 0 575478 -312.9229 -312.9229 0.024516079 -0.0064205797 0.046361067 0.03360775 -312.9229 0 Loop time of 12.0963 on 1 procs for 675 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 = -312.921144926 -312.922900465 -312.922900465 Force two-norm initial, final = 0.604106 7.45513e-05 Force max component initial, final = 0.566213 5.62756e-05 Final line search alpha, max atom move = 1 5.62756e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.799 | 10.799 | 10.799 | 0.0 | 89.28 Neigh | 0.34914 | 0.34914 | 0.34914 | 0.0 | 2.89 Comm | 0.22131 | 0.22131 | 0.22131 | 0.0 | 1.83 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.017768 | 0.017768 | 0.017768 | 0.0 | 0.15 Other | | 0.7085 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575478 -312.82778 -312.82778 185.42866 -96.980446 -43.712265 696.9787 -312.82778 0 575500 -312.8305 -312.8305 31.010949 -164.7406 -6.5131025 264.28655 -312.8305 0 575600 -312.83098 -312.83098 -0.65601161 0.11835061 -2.179878 0.093492563 -312.83098 0 575700 -312.83098 -312.83098 -1.2281009 -2.2294626 -0.94512811 -0.50971201 -312.83098 0 575800 -312.83098 -312.83098 0.0063218243 -0.024939376 0.02504695 0.018857899 -312.83098 0 575900 -312.83098 -312.83098 -0.00053395257 -0.00022567784 -0.00024138735 -0.0011347925 -312.83098 0 576000 -312.83098 -312.83098 -2.9791391e-05 -4.5723175e-05 2.5605042e-06 -4.6211501e-05 -312.83098 0 576034 -312.83098 -312.83098 -3.3599107e-07 1.0144872e-06 -1.322721e-06 -6.9973948e-07 -312.83098 0 Loop time of 9.69719 on 1 procs for 556 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 = -312.827775203 -312.830984272 -312.830984272 Force two-norm initial, final = 0.883726 5.64519e-09 Force max component initial, final = 0.845996 1.60595e-09 Final line search alpha, max atom move = 1 1.60595e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5466 | 8.5466 | 8.5466 | 0.0 | 88.13 Neigh | 0.44868 | 0.44868 | 0.44868 | 0.0 | 4.63 Comm | 0.21471 | 0.21471 | 0.21471 | 0.0 | 2.21 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.017409 | 0.017409 | 0.017409 | 0.0 | 0.18 Other | | 0.4696 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 576034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576034 -312.72321 -312.72321 174.51957 -184.85216 -12.777532 721.18841 -312.72321 0 576100 -312.72688 -312.72688 -14.012378 -21.107902 -0.39549582 -20.533737 -312.72688 0 576200 -312.72699 -312.72699 -0.29369733 -1.1711632 1.3324639 -1.0423927 -312.72699 0 576300 -312.72699 -312.72699 0.22186495 0.12251028 0.22104537 0.32203919 -312.72699 0 576400 -312.72699 -312.72699 -0.018890446 -0.022932729 -0.023741365 -0.009997244 -312.72699 0 576500 -312.72699 -312.72699 -0.00096253496 -0.00072007964 -0.00091537618 -0.0012521491 -312.72699 0 576583 -312.72699 -312.72699 -0.0002203268 -0.00031640309 -0.00012902227 -0.00021555504 -312.72699 0 Loop time of 9.45807 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.723208966 -312.726992355 -312.726992355 Force two-norm initial, final = 0.937109 4.92075e-07 Force max component initial, final = 0.875627 3.84339e-07 Final line search alpha, max atom move = 1 3.84339e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3389 | 8.3389 | 8.3389 | 0.0 | 88.17 Neigh | 0.48134 | 0.48134 | 0.48134 | 0.0 | 5.09 Comm | 0.21351 | 0.21351 | 0.21351 | 0.0 | 2.26 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.423 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 85 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 : 576583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576583 -312.61319 -312.61319 142.74392 -280.75989 -26.355622 735.34727 -312.61319 0 576600 -312.61653 -312.61653 -143.85899 -181.13185 -25.032085 -225.41303 -312.61653 0 576700 -312.61717 -312.61717 -10.919561 -15.076519 -8.0706725 -9.6114924 -312.61717 0 576800 -312.61717 -312.61717 -0.32193888 0.76555929 0.22343858 -1.9548145 -312.61717 0 576900 -312.61717 -312.61717 -0.22481958 0.48880379 -0.9991318 -0.16413073 -312.61717 0 577000 -312.61717 -312.61717 0.19407924 0.088936381 0.31516532 0.17813603 -312.61717 0 577100 -312.61717 -312.61717 0.0016907423 -0.0039891533 -0.0046294668 0.013690847 -312.61717 0 577200 -312.61717 -312.61717 0.017479229 0.023857426 0.0098440394 0.018736222 -312.61717 0 577276 -312.61717 -312.61717 2.2446776e-06 0.00015577219 -0.0013865596 0.0012375215 -312.61717 0 Loop time of 11.7233 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.613191896 -312.617174348 -312.617174348 Force two-norm initial, final = 0.990455 5.35298e-06 Force max component initial, final = 0.893046 1.68418e-06 Final line search alpha, max atom move = 1 1.68418e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 90.51 Neigh | 0.37111 | 0.37111 | 0.37111 | 0.0 | 3.17 Comm | 0.23241 | 0.23241 | 0.23241 | 0.0 | 1.98 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.01 Other | | 0.5071 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577276 -312.57875 -312.57875 47.969864 -7.33316 -100.47432 251.71707 -312.57875 0 577300 -312.57919 -312.57919 0.63714902 4.6854972 -1.4920609 -1.2819893 -312.57919 0 577400 -312.57923 -312.57923 1.5887349 2.7772633 2.0920689 -0.10312743 -312.57923 0 577500 -312.57923 -312.57923 0.088947324 -0.228176 -0.036877184 0.53189515 -312.57923 0 577600 -312.57923 -312.57923 -0.044578151 -0.033015144 -0.18270305 0.081983744 -312.57923 0 577700 -312.57923 -312.57923 -0.0057606974 -0.0050629593 -0.03397476 0.021755627 -312.57923 0 577800 -312.57923 -312.57923 -0.00016899015 0.00037128233 -0.00085601688 -2.2235893e-05 -312.57923 0 577900 -312.57923 -312.57923 -9.5569263e-07 -1.2889091e-06 -3.9846814e-07 -1.1797006e-06 -312.57923 0 578000 -312.57923 -312.57923 -2.8162396e-07 -3.8600357e-07 2.3158921e-07 -6.9045752e-07 -312.57923 0 578061 -312.57923 -312.57923 4.8847405e-09 3.1030036e-08 -1.5657801e-09 -1.4810034e-08 -312.57923 0 Loop time of 13.0778 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.578751704 -312.57922824 -312.57922824 Force two-norm initial, final = 0.341065 6.20773e-11 Force max component initial, final = 0.305767 3.76958e-11 Final line search alpha, max atom move = 1 3.76958e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 90.60 Neigh | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.79 Comm | 0.35751 | 0.35751 | 0.35751 | 0.0 | 2.73 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.01 Other | | 0.7664 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578061 -312.46027 -312.46027 151.83689 -293.98442 -29.311999 778.8071 -312.46027 0 578100 -312.46435 -312.46435 6.050686 4.7333398 19.622915 -6.2041967 -312.46435 0 578200 -312.46454 -312.46454 -0.86835125 -0.8629821 -0.78039146 -0.96168019 -312.46454 0 578300 -312.46454 -312.46454 0.19804494 -0.12453182 0.25798735 0.46067928 -312.46454 0 578400 -312.46454 -312.46454 -0.0016498485 0.021919101 -0.0013907343 -0.025477912 -312.46454 0 578500 -312.46454 -312.46454 0.0015330881 0.0024295347 -0.00082602867 0.0029957581 -312.46454 0 578600 -312.46454 -312.46454 0.00017822577 -0.0020076878 0.0026915676 -0.00014920252 -312.46454 0 578690 -312.46454 -312.46454 6.5595378e-05 2.1260845e-05 8.8220364e-05 8.7304924e-05 -312.46454 0 Loop time of 10.7267 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.460266587 -312.464544179 -312.464544179 Force two-norm initial, final = 1.04691 1.53298e-07 Force max component initial, final = 0.946109 1.07191e-07 Final line search alpha, max atom move = 1 1.07191e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4602 | 9.4602 | 9.4602 | 0.0 | 88.19 Neigh | 0.46109 | 0.46109 | 0.46109 | 0.0 | 4.30 Comm | 0.18065 | 0.18065 | 0.18065 | 0.0 | 1.68 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.01 Other | | 0.6233 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 578690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578690 -312.35254 -312.35254 171.86853 -240.97324 -14.624764 771.2036 -312.35254 0 578700 -312.35556 -312.35556 -17.306678 -29.843108 -40.50166 18.424734 -312.35556 0 578800 -312.35652 -312.35652 -7.3459134 -2.3307984 -6.858622 -12.84832 -312.35652 0 578900 -312.35653 -312.35653 3.7493338 2.7656795 1.2361272 7.2461947 -312.35653 0 579000 -312.35654 -312.35654 0.062848164 -0.55882237 0.99586829 -0.24850143 -312.35654 0 579100 -312.35654 -312.35654 0.82950536 1.1762275 0.13876792 1.1735206 -312.35654 0 579200 -312.35654 -312.35654 0.0016040286 0.0004560773 -0.0027112862 0.0070672947 -312.35654 0 579300 -312.35654 -312.35654 -0.0012777942 -0.0069001328 0.00048706361 0.0025796867 -312.35654 0 579400 -312.35654 -312.35654 4.0664845e-07 -9.3350883e-05 0.00011182041 -1.7249584e-05 -312.35654 0 579500 -312.35654 -312.35654 -3.02837e-08 -5.7988539e-08 -5.8034834e-08 2.5172272e-08 -312.35654 0 579589 -312.35654 -312.35654 -1.177329e-09 7.0332006e-10 -1.4028102e-09 -2.8324968e-09 -312.35654 0 Loop time of 15.5006 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.352543202 -312.356535472 -312.356535472 Force two-norm initial, final = 1.01449 4.46203e-12 Force max component initial, final = 0.937101 3.44133e-12 Final line search alpha, max atom move = 1 3.44133e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.783 | 13.783 | 13.783 | 0.0 | 88.92 Neigh | 0.45741 | 0.45741 | 0.45741 | 0.0 | 2.95 Comm | 0.3856 | 0.3856 | 0.3856 | 0.0 | 2.49 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 0.01 Other | | 0.8723 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 579589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579589 -312.25761 -312.25761 155.64217 -221.30246 -65.379386 753.60835 -312.25761 0 579600 -312.2601 -312.2601 -127.15377 -161.17403 -131.99743 -88.289849 -312.2601 0 579700 -312.2609 -312.2609 -7.2905355 -16.046148 -6.5718334 0.74637501 -312.2609 0 579800 -312.2609 -312.2609 -3.5367284 -4.0035684 -3.0069799 -3.5996368 -312.2609 0 579900 -312.2609 -312.2609 0.16315718 0.062283162 0.6862 -0.25901161 -312.2609 0 580000 -312.2609 -312.2609 -0.055797655 -0.050173541 -0.0083119437 -0.10890748 -312.2609 0 580090 -312.2609 -312.2609 0.00030019319 0.0016463258 0.0003045781 -0.0010503244 -312.2609 0 Loop time of 8.66902 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.257605991 -312.260901101 -312.260901101 Force two-norm initial, final = 0.984878 2.85315e-06 Force max component initial, final = 0.91599 2.0019e-06 Final line search alpha, max atom move = 1 2.0019e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5565 | 7.5565 | 7.5565 | 0.0 | 87.17 Neigh | 0.47714 | 0.47714 | 0.47714 | 0.0 | 5.50 Comm | 0.24736 | 0.24736 | 0.24736 | 0.0 | 2.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.01 Other | | 0.3868 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 74 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 : 580090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580090 -312.17809 -312.17809 175.4742 -198.01237 28.611904 695.82306 -312.17809 0 580100 -312.18 -312.18 -25.736792 -43.78059 -16.720481 -16.709307 -312.18 0 580200 -312.18068 -312.18068 5.3184657 5.8448693 -2.3204883 12.431016 -312.18068 0 580300 -312.1807 -312.1807 -0.98641245 -2.1166058 -0.058934325 -0.78369724 -312.1807 0 580400 -312.1807 -312.1807 -0.052526681 -0.027583612 -1.1699541 1.0399577 -312.1807 0 580500 -312.1807 -312.1807 -0.22237799 -0.21850956 0.23619281 -0.6848172 -312.1807 0 580600 -312.1807 -312.1807 -0.12633971 0.016844184 -0.15383074 -0.24203257 -312.1807 0 580700 -312.1807 -312.1807 -0.067290159 0.013619532 -0.1559552 -0.059534805 -312.1807 0 580800 -312.1807 -312.1807 0.0015142789 0.00035096827 0.0020646815 0.0021271871 -312.1807 0 580881 -312.1807 -312.1807 6.0429898e-06 0.00014255776 0.00011846252 -0.00024289132 -312.1807 0 Loop time of 13.4289 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.178086203 -312.18069717 -312.18069717 Force two-norm initial, final = 0.901951 1.247e-06 Force max component initial, final = 0.84597 2.95279e-07 Final line search alpha, max atom move = 1 2.95279e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.926 | 11.926 | 11.926 | 0.0 | 88.81 Neigh | 0.39327 | 0.39327 | 0.39327 | 0.0 | 2.93 Comm | 0.26336 | 0.26336 | 0.26336 | 0.0 | 1.96 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.13 Other | | 0.8284 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580881 -312.11582 -312.11582 139.17819 -99.468812 35.391609 481.61177 -312.11582 0 580900 -312.11712 -312.11712 2.6101417 18.586059 4.8290087 -15.584643 -312.11712 0 581000 -312.1173 -312.1173 -1.7035353 -1.3114753 -3.080971 -0.71815972 -312.1173 0 581100 -312.1173 -312.1173 -0.40195916 -0.46879121 -0.41421073 -0.32287554 -312.1173 0 581200 -312.1173 -312.1173 -0.0086379151 0.11359065 0.15305442 -0.29255882 -312.1173 0 581300 -312.1173 -312.1173 -0.0076767722 -0.00020657403 -0.0076915135 -0.015132229 -312.1173 0 581400 -312.1173 -312.1173 7.3891025e-05 8.5099508e-05 6.2549987e-05 7.402358e-05 -312.1173 0 581500 -312.1173 -312.1173 7.8691637e-06 1.5691275e-06 6.3533793e-06 1.5684984e-05 -312.1173 0 581527 -312.1173 -312.1173 -6.049009e-08 -1.5697766e-07 2.5944371e-07 -2.8393633e-07 -312.1173 0 Loop time of 10.8062 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.115820592 -312.117299108 -312.117299108 Force two-norm initial, final = 0.619307 8.23835e-10 Force max component initial, final = 0.5857 3.45297e-10 Final line search alpha, max atom move = 1 3.45297e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7577 | 9.7577 | 9.7577 | 0.0 | 90.30 Neigh | 0.22158 | 0.22158 | 0.22158 | 0.0 | 2.05 Comm | 0.22835 | 0.22835 | 0.22835 | 0.0 | 2.11 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.20 Other | | 0.5766 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 48 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 : 581527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581527 -312.07093 -312.07093 48.448537 -143.8996 2.1578177 287.08739 -312.07093 0 581600 -312.07154 -312.07154 -1.0130464 -1.3449424 2.1476297 -3.8418266 -312.07154 0 581700 -312.07155 -312.07155 1.6240607 -0.39044321 3.120048 2.1425774 -312.07155 0 581800 -312.07155 -312.07155 -0.86549208 -0.32979962 -2.2385582 -0.02811839 -312.07155 0 581900 -312.07155 -312.07155 -0.12752006 -0.15312422 -0.22330124 -0.0061347177 -312.07155 0 582000 -312.07155 -312.07155 0.021510707 -0.0087815909 0.0071327745 0.066180938 -312.07155 0 582100 -312.07155 -312.07155 -0.0052994973 -0.022797507 -0.0043236185 0.011222634 -312.07155 0 582200 -312.07155 -312.07155 -0.00054267188 0.00011684862 -0.00034650526 -0.001398359 -312.07155 0 582300 -312.07155 -312.07155 0.00095772191 0.0010099592 0.00076200838 0.0011011982 -312.07155 0 582399 -312.07155 -312.07155 -8.9761991e-08 -1.0335266e-07 -1.1728037e-07 -4.8652948e-08 -312.07155 0 Loop time of 14.5461 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.070927737 -312.071552859 -312.071552859 Force two-norm initial, final = 0.404454 2.22024e-10 Force max component initial, final = 0.349212 1.42666e-10 Final line search alpha, max atom move = 1 1.42666e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 91.17 Neigh | 0.15926 | 0.15926 | 0.15926 | 0.0 | 1.09 Comm | 0.2235 | 0.2235 | 0.2235 | 0.0 | 1.54 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.022294 | 0.022294 | 0.022294 | 0.0 | 0.15 Other | | 0.8791 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 582399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582399 -312.04536 -312.04536 -5.4832472 -125.29985 -35.211451 144.06156 -312.04536 0 582400 -312.04538 -312.04538 4.4338413 -0.32405646 19.886246 -6.2606657 -312.04538 0 582500 -312.04557 -312.04557 1.1225067 -1.6391761 1.9111939 3.0955024 -312.04557 0 582600 -312.04558 -312.04558 0.060930855 0.21750598 -0.2133869 0.17867349 -312.04558 0 582700 -312.04558 -312.04558 -0.21815781 -0.21965375 -0.34252815 -0.092291535 -312.04558 0 582800 -312.04558 -312.04558 -0.005705667 -0.0044745984 -0.0017586524 -0.01088375 -312.04558 0 582900 -312.04558 -312.04558 -0.0049975115 -0.019594556 -0.010223204 0.014825225 -312.04558 0 583000 -312.04558 -312.04558 -0.00044300209 -0.00052861022 -9.5475196e-05 -0.00070492087 -312.04558 0 583100 -312.04558 -312.04558 -0.00012906022 -0.00015171464 -0.00038367684 0.00014821081 -312.04558 0 583200 -312.04558 -312.04558 -6.8707107e-08 -5.7947217e-07 5.3140871e-07 -1.5805786e-07 -312.04558 0 583300 -312.04558 -312.04558 7.7231552e-08 1.4021458e-07 5.8069754e-08 3.3410325e-08 -312.04558 0 583332 -312.04558 -312.04558 2.3032418e-09 -4.9290832e-09 4.2474158e-09 7.5913927e-09 -312.04558 0 Loop time of 15.5326 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.045362395 -312.045578581 -312.045578581 Force two-norm initial, final = 0.242976 1.35057e-11 Force max component initial, final = 0.175252 9.23452e-12 Final line search alpha, max atom move = 1 9.23452e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.047 | 14.047 | 14.047 | 0.0 | 90.44 Neigh | 0.22822 | 0.22822 | 0.22822 | 0.0 | 1.47 Comm | 0.41485 | 0.41485 | 0.41485 | 0.0 | 2.67 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 0.01 Other | | 0.8399 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 583332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583332 -312.03939 -312.03939 -18.624914 -67.130324 0.55902158 10.69656 -312.03939 0 583400 -312.0394 -312.0394 0.10736492 0.19393976 0.042139744 0.086015261 -312.0394 0 583500 -312.0394 -312.0394 0.00038933101 0.0041465701 -0.014643771 0.011665194 -312.0394 0 583600 -312.0394 -312.0394 -0.0033924734 -0.0086905148 -0.0044204788 0.0029335735 -312.0394 0 583700 -312.0394 -312.0394 -6.8411685e-07 -1.7054989e-06 -1.7177751e-06 1.3709234e-06 -312.0394 0 583800 -312.0394 -312.0394 -1.339229e-08 -3.3276837e-08 -7.7788835e-09 8.7885179e-10 -312.0394 0 583900 -312.0394 -312.0394 2.5150451e-09 4.3977604e-09 2.4521376e-09 6.9523718e-10 -312.0394 0 584000 -312.0394 -312.0394 2.6372777e-10 -1.4214319e-09 1.8457913e-09 3.668239e-10 -312.0394 0 584009 -312.0394 -312.0394 1.250338e-09 -8.8569495e-10 3.8199015e-09 8.1680739e-10 -312.0394 0 Loop time of 11.0964 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.039385945 -312.039396399 -312.039396399 Force two-norm initial, final = 0.0841254 5.0396e-12 Force max component initial, final = 0.0816682 4.64696e-12 Final line search alpha, max atom move = 1 4.64696e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.192 | 10.192 | 10.192 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29232 | 0.29232 | 0.29232 | 0.0 | 2.63 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.20 Other | | 0.5901 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584009 -312.05255 -312.05255 -30.494831 14.64953 15.87761 -122.01163 -312.05255 0 584100 -312.05264 -312.05264 -3.5908261 4.4172044 -4.0115449 -11.178138 -312.05264 0 584200 -312.05265 -312.05265 -0.63771192 0.22123897 -1.534643 -0.59973177 -312.05265 0 584300 -312.05265 -312.05265 -0.73718118 -1.0713756 -1.2638302 0.12366227 -312.05265 0 584400 -312.05265 -312.05265 0.017766139 0.19962129 -0.027040187 -0.11928268 -312.05265 0 584500 -312.05265 -312.05265 0.0001118693 -0.0021724734 -0.00074169354 0.0032497748 -312.05265 0 584565 -312.05265 -312.05265 1.1278979e-06 -0.000366676 -0.00025080775 0.00062086744 -312.05265 0 Loop time of 9.36704 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.052549156 -312.052647682 -312.052647682 Force two-norm initial, final = 0.154944 1.88724e-06 Force max component initial, final = 0.148431 7.55316e-07 Final line search alpha, max atom move = 1 7.55316e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4122 | 8.4122 | 8.4122 | 0.0 | 89.81 Neigh | 0.21595 | 0.21595 | 0.21595 | 0.0 | 2.31 Comm | 0.21156 | 0.21156 | 0.21156 | 0.0 | 2.26 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.01 Other | | 0.526 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584565 -312.08593 -312.08593 -84.698931 -1.40485 12.938123 -265.63007 -312.08593 0 584600 -312.08632 -312.08632 8.2566234 8.8816116 12.491754 3.3965047 -312.08632 0 584700 -312.08636 -312.08636 1.055631 2.0998249 2.440973 -1.3739048 -312.08636 0 584800 -312.08636 -312.08636 -0.98591455 -1.1311973 0.29423368 -2.1207801 -312.08636 0 584900 -312.08636 -312.08636 -0.81338711 -0.27804547 -1.3876532 -0.77446268 -312.08636 0 585000 -312.08636 -312.08636 -0.006739112 -0.093060675 0.11848953 -0.045646194 -312.08636 0 585075 -312.08636 -312.08636 0.00046579754 0.0014652199 -0.00012584256 5.8015323e-05 -312.08636 0 Loop time of 8.59871 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.085928487 -312.086360989 -312.086360989 Force two-norm initial, final = 0.333594 4.04273e-06 Force max component initial, final = 0.323131 1.78218e-06 Final line search alpha, max atom move = 1 1.78218e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6661 | 7.6661 | 7.6661 | 0.0 | 89.15 Neigh | 0.20821 | 0.20821 | 0.20821 | 0.0 | 2.42 Comm | 0.20908 | 0.20908 | 0.20908 | 0.0 | 2.43 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.01 Other | | 0.5141 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585075 -312.13782 -312.13782 -81.491713 114.26686 -0.71525126 -358.02675 -312.13782 0 585100 -312.13876 -312.13876 -28.522093 -23.941973 0.6344061 -62.258711 -312.13876 0 585200 -312.13886 -312.13886 -1.2792822 1.4775983 -4.5564835 -0.75896134 -312.13886 0 585300 -312.13887 -312.13887 -0.6711016 -0.24178068 -0.40825989 -1.3632642 -312.13887 0 585400 -312.13887 -312.13887 -0.10699487 -0.045368769 -0.33075585 0.055140013 -312.13887 0 585500 -312.13887 -312.13887 0.30845199 0.066756067 0.73853363 0.12006626 -312.13887 0 585600 -312.13887 -312.13887 0.010511218 0.026973874 0.005945177 -0.001385396 -312.13887 0 585604 -312.13887 -312.13887 0.010800598 0.0046652247 0.014241406 0.013495162 -312.13887 0 Loop time of 9.02662 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.137824867 -312.138865829 -312.138865829 Force two-norm initial, final = 0.472799 2.80718e-05 Force max component initial, final = 0.43547 1.73193e-05 Final line search alpha, max atom move = 1 1.73193e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0662 | 8.0662 | 8.0662 | 0.0 | 89.36 Neigh | 0.31601 | 0.31601 | 0.31601 | 0.0 | 3.50 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 1.70 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.01 Other | | 0.4896 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 53 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 : 585604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585604 -312.20784 -312.20784 -144.72142 148.59653 -39.953998 -542.8068 -312.20784 0 585700 -312.20969 -312.20969 -17.764213 -33.948185 1.5399819 -20.884435 -312.20969 0 585800 -312.20977 -312.20977 -1.0925897 -4.5027393 -0.52912128 1.7540915 -312.20977 0 585900 -312.20977 -312.20977 0.124284 0.072830948 -1.2415584 1.5415794 -312.20977 0 586000 -312.20977 -312.20977 0.0012321962 0.53167233 -0.46860844 -0.059367292 -312.20977 0 586100 -312.20977 -312.20977 0.00079217659 0.029192565 -0.019948576 -0.006867459 -312.20977 0 586200 -312.20977 -312.20977 -0.003582295 -0.0023917853 0.0047986301 -0.01315373 -312.20977 0 586213 -312.20977 -312.20977 0.042334326 0.024174747 0.049190681 0.053637551 -312.20977 0 Loop time of 10.644 on 1 procs for 609 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.20784081 -312.20977328 -312.20977328 Force two-norm initial, final = 0.705257 9.7521e-05 Force max component initial, final = 0.660098 6.52308e-05 Final line search alpha, max atom move = 1 6.52308e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1198 | 9.1198 | 9.1198 | 0.0 | 85.68 Neigh | 0.69542 | 0.69542 | 0.69542 | 0.0 | 6.53 Comm | 0.19105 | 0.19105 | 0.19105 | 0.0 | 1.79 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.20 Other | | 0.6158 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 118 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 : 586213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586213 -312.29496 -312.29496 -112.07681 257.27726 13.8626 -607.37028 -312.29496 0 586300 -312.29738 -312.29738 -14.520617 -18.621021 -6.9049148 -18.035915 -312.29738 0 586400 -312.29743 -312.29743 -0.98460472 -2.1842502 -1.3766849 0.60712103 -312.29743 0 586500 -312.29743 -312.29743 0.35550506 2.6175473 -1.1348307 -0.41620142 -312.29743 0 586600 -312.29743 -312.29743 0.21349836 0.10153265 0.26138699 0.27757544 -312.29743 0 586700 -312.29743 -312.29743 0.0038977934 0.010092216 -0.0012930659 0.0028942304 -312.29743 0 586800 -312.29743 -312.29743 -1.4224942e-05 0.00047693634 -0.00029456625 -0.00022504492 -312.29743 0 586878 -312.29743 -312.29743 0.0033410252 0.0029458518 0.0036535508 0.0034236731 -312.29743 0 Loop time of 11.6151 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.294955651 -312.297432009 -312.297432009 Force two-norm initial, final = 0.82494 7.07972e-06 Force max component initial, final = 0.738407 4.44116e-06 Final line search alpha, max atom move = 1 4.44116e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.038 | 10.038 | 10.038 | 0.0 | 86.42 Neigh | 0.59638 | 0.59638 | 0.59638 | 0.0 | 5.13 Comm | 0.22729 | 0.22729 | 0.22729 | 0.0 | 1.96 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.01 Other | | 0.752 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 586878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586878 -312.39553 -312.39553 -88.000813 297.94786 58.937488 -620.88779 -312.39553 0 586900 -312.39815 -312.39815 -14.520295 -27.627667 -27.927618 11.994402 -312.39815 0 587000 -312.39846 -312.39846 -3.1612814 4.0240591 -18.515026 5.0071228 -312.39846 0 587100 -312.3985 -312.3985 -1.75372 -5.7272188 2.3794004 -1.9133417 -312.3985 0 587200 -312.3985 -312.3985 2.3954788 2.601318 0.44923832 4.1358802 -312.3985 0 587300 -312.3985 -312.3985 0.016236799 0.66017636 0.16580796 -0.77727392 -312.3985 0 587400 -312.3985 -312.3985 -0.27233058 -0.031506457 -0.64085143 -0.14463384 -312.3985 0 587500 -312.3985 -312.3985 -0.019294565 -0.017539021 -0.010165773 -0.030178902 -312.3985 0 587600 -312.3985 -312.3985 7.0058605e-06 -0.0006001799 0.00061623657 4.9609089e-06 -312.3985 0 587700 -312.3985 -312.3985 5.7872413e-09 5.9399326e-07 -4.4413869e-07 -1.3249285e-07 -312.3985 0 587800 -312.3985 -312.3985 -8.625773e-09 -2.9715437e-09 -6.6071894e-09 -1.6298586e-08 -312.3985 0 587816 -312.3985 -312.3985 1.9005324e-09 1.6613864e-09 1.6665272e-08 -1.2625061e-08 -312.3985 0 Loop time of 16.1542 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.395530364 -312.39850091 -312.39850091 Force two-norm initial, final = 0.868119 2.58033e-11 Force max component initial, final = 0.754687 2.0254e-11 Final line search alpha, max atom move = 1 2.0254e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.421 | 14.421 | 14.421 | 0.0 | 89.27 Neigh | 0.58256 | 0.58256 | 0.58256 | 0.0 | 3.61 Comm | 0.23366 | 0.23366 | 0.23366 | 0.0 | 1.45 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.01 Other | | 0.9145 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 135 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587816 -312.50507 -312.50507 -137.77117 275.96802 19.491037 -708.77256 -312.50507 0 587900 -312.50878 -312.50878 -4.8825888 -12.207356 -3.1879676 0.74755743 -312.50878 0 588000 -312.50885 -312.50885 -1.2826811 -1.2589725 -2.0351211 -0.55394985 -312.50885 0 588100 -312.50885 -312.50885 -0.55668521 0.65148419 -1.5595834 -0.76195643 -312.50885 0 588200 -312.50885 -312.50885 -0.22802365 0.55010484 -0.36061614 -0.87355964 -312.50885 0 588300 -312.50885 -312.50885 0.071896376 0.075221927 0.051703418 0.088763785 -312.50885 0 588400 -312.50885 -312.50885 0.0025528937 -0.0012757283 0.020647121 -0.011712711 -312.50885 0 588500 -312.50885 -312.50885 0.0015291852 -0.0091922922 0.0075374771 0.0062423706 -312.50885 0 588600 -312.50885 -312.50885 1.2457146e-06 5.233059e-07 5.7261188e-07 2.641226e-06 -312.50885 0 588700 -312.50885 -312.50885 9.3124227e-09 1.9672923e-08 -2.0695355e-08 2.89597e-08 -312.50885 0 588781 -312.50885 -312.50885 2.1108129e-09 4.4097633e-09 2.5839835e-09 -6.6130822e-10 -312.50885 0 Loop time of 16.2668 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.505065985 -312.508850184 -312.508850184 Force two-norm initial, final = 0.955891 6.70017e-12 Force max component initial, final = 0.861364 5.35655e-12 Final line search alpha, max atom move = 1 5.35655e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.598 | 14.598 | 14.598 | 0.0 | 89.74 Neigh | 0.38255 | 0.38255 | 0.38255 | 0.0 | 2.35 Comm | 0.42652 | 0.42652 | 0.42652 | 0.0 | 2.62 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.01 Other | | 0.8572 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588781 -312.6193 -312.6193 -140.6732 272.36592 34.905561 -729.29109 -312.6193 0 588800 -312.62263 -312.62263 -12.74809 0.69967384 41.429532 -80.373474 -312.62263 0 588900 -312.62337 -312.62337 12.815978 26.849609 2.37338 9.2249448 -312.62337 0 589000 -312.62343 -312.62343 0.0039347229 0.16611282 0.21502036 -0.36932901 -312.62343 0 589100 -312.62343 -312.62343 0.79484323 1.1404275 0.13085969 1.1132426 -312.62343 0 589200 -312.62343 -312.62343 -0.4183494 -0.27796755 -0.53175341 -0.44532725 -312.62343 0 589290 -312.62343 -312.62343 -0.018305268 -0.0092077298 -0.020262169 -0.025445905 -312.62343 0 Loop time of 8.92818 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.619300053 -312.623434405 -312.623434405 Force two-norm initial, final = 0.979858 5.15373e-05 Force max component initial, final = 0.886087 3.09228e-05 Final line search alpha, max atom move = 1 3.09228e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7732 | 7.7732 | 7.7732 | 0.0 | 87.06 Neigh | 0.57677 | 0.57677 | 0.57677 | 0.0 | 6.46 Comm | 0.16869 | 0.16869 | 0.16869 | 0.0 | 1.89 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.01 Other | | 0.4083 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 113 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589290 -312.73267 -312.73267 -164.08484 226.89476 3.0222476 -722.17154 -312.73267 0 589300 -312.73591 -312.73591 -14.335213 1.2882038 5.2046169 -49.49846 -312.73591 0 589400 -312.73685 -312.73685 -1.0235614 0.93910626 -2.8248563 -1.1849341 -312.73685 0 589500 -312.73685 -312.73685 0.01874011 0.2919282 -0.62974696 0.39403909 -312.73685 0 589600 -312.73685 -312.73685 -0.5257222 -0.76745416 -0.586648 -0.22306442 -312.73685 0 589700 -312.73685 -312.73685 -0.039029915 0.0045421244 -0.070482299 -0.051149572 -312.73685 0 589800 -312.73685 -312.73685 -0.010682556 -0.011350096 -0.012278755 -0.0084188156 -312.73685 0 589900 -312.73685 -312.73685 -0.00035596517 -0.0017530339 0.0001496372 0.00053550116 -312.73685 0 590000 -312.73685 -312.73685 -5.6925607e-06 -0.00099658937 0.00088200043 9.7511263e-05 -312.73685 0 590100 -312.73685 -312.73685 -3.2200521e-09 4.3772305e-08 5.9396206e-09 -5.9372082e-08 -312.73685 0 590117 -312.73685 -312.73685 2.1320783e-08 2.0077188e-08 4.8535635e-08 -4.6504753e-09 -312.73685 0 Loop time of 13.9065 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.732674089 -312.736854208 -312.736854208 Force two-norm initial, final = 0.953692 6.45363e-11 Force max component initial, final = 0.877228 5.89457e-11 Final line search alpha, max atom move = 1 5.89457e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.358 | 12.358 | 12.358 | 0.0 | 88.86 Neigh | 0.33974 | 0.33974 | 0.33974 | 0.0 | 2.44 Comm | 0.29989 | 0.29989 | 0.29989 | 0.0 | 2.16 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.01 Other | | 0.9074 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 68 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 : 590117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590117 -312.83955 -312.83955 -154.59858 173.57923 54.582875 -691.95784 -312.83955 0 590200 -312.8432 -312.8432 1.8604708 4.6162594 1.5901988 -0.6250457 -312.8432 0 590300 -312.84333 -312.84333 3.4145087 1.5211784 3.7819146 4.940433 -312.84333 0 590400 -312.84334 -312.84334 0.22633111 -2.3385348 -0.79529605 3.8128241 -312.84334 0 590500 -312.84334 -312.84334 0.014690378 0.01007998 0.14771364 -0.11372249 -312.84334 0 590600 -312.84334 -312.84334 0.092295628 0.11337272 0.00027496261 0.16323921 -312.84334 0 590693 -312.84334 -312.84334 -0.0020419596 -0.0020460862 -0.0091390555 0.005059263 -312.84334 0 Loop time of 10.0925 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.839550482 -312.843341943 -312.843341943 Force two-norm initial, final = 0.900719 1.56356e-05 Force max component initial, final = 0.840306 1.10959e-05 Final line search alpha, max atom move = 1 1.10959e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6043 | 8.6043 | 8.6043 | 0.0 | 85.25 Neigh | 0.61794 | 0.61794 | 0.61794 | 0.0 | 6.12 Comm | 0.18837 | 0.18837 | 0.18837 | 0.0 | 1.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.21 Other | | 0.6601 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 590693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590693 -312.93344 -312.93344 -192.04352 63.285282 68.786296 -708.20215 -312.93344 0 590700 -312.93549 -312.93549 92.019338 116.49529 -45.673503 205.23623 -312.93549 0 590800 -312.9368 -312.9368 2.5228325 7.4725524 -6.507035 6.60298 -312.9368 0 590900 -312.93681 -312.93681 0.43499698 -2.7705287 1.6358571 2.4396625 -312.93681 0 591000 -312.93681 -312.93681 1.6793264 -0.52357053 0.56851674 4.9930329 -312.93681 0 591100 -312.93681 -312.93681 0.13284487 -0.25472801 -0.048235275 0.7014979 -312.93681 0 591200 -312.93681 -312.93681 0.3929993 0.74902872 0.087603067 0.34236611 -312.93681 0 591300 -312.93681 -312.93681 0.068014425 0.097469689 0.081111602 0.025461984 -312.93681 0 591400 -312.93681 -312.93681 -0.023045888 -0.020809968 0.045706241 -0.094033937 -312.93681 0 591500 -312.93681 -312.93681 -0.0026660491 -0.0034622179 -0.0024881207 -0.0020478086 -312.93681 0 591526 -312.93681 -312.93681 -1.3658049e-05 0.00017963601 0.00020668193 -0.00042729208 -312.93681 0 Loop time of 14.1781 on 1 procs for 833 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 = -312.933444465 -312.936810588 -312.936810588 Force two-norm initial, final = 0.89308 6.31561e-07 Force max component initial, final = 0.859827 5.18859e-07 Final line search alpha, max atom move = 1 5.18859e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.781 | 12.781 | 12.781 | 0.0 | 90.15 Neigh | 0.36 | 0.36 | 0.36 | 0.0 | 2.54 Comm | 0.22783 | 0.22783 | 0.22783 | 0.0 | 1.61 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.01 Other | | 0.807 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 591526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591526 -313.00847 -313.00847 -142.05834 8.7705893 117.29447 -552.24007 -313.00847 0 591600 -313.01049 -313.01049 6.9763958 -21.110028 10.15707 31.882146 -313.01049 0 591700 -313.01058 -313.01058 -1.6469333 -0.83132779 -9.1696933 5.060221 -313.01058 0 591800 -313.01059 -313.01059 0.38433855 -0.33535737 -1.9580194 3.4463925 -313.01059 0 591900 -313.01059 -313.01059 0.43180812 0.24369 0.69305487 0.35867949 -313.01059 0 592000 -313.01059 -313.01059 0.074774695 0.12590462 0.052247084 0.046172378 -313.01059 0 592100 -313.01059 -313.01059 -0.016669878 -0.0096090804 -0.066589299 0.026188744 -313.01059 0 592200 -313.01059 -313.01059 0.010453004 0.10110092 -0.0033202215 -0.066421687 -313.01059 0 592300 -313.01059 -313.01059 0.0029006933 -0.010855023 -0.0022058277 0.02176293 -313.01059 0 592400 -313.01059 -313.01059 2.9711758e-07 1.8538987e-06 -7.2721515e-07 -2.3533078e-07 -313.01059 0 592500 -313.01059 -313.01059 3.7726223e-08 3.364863e-07 -1.4133976e-07 -8.1967875e-08 -313.01059 0 592600 -313.01059 -313.01059 -3.3169456e-08 -3.8239864e-08 -4.2635245e-08 -1.8633259e-08 -313.01059 0 592620 -313.01059 -313.01059 6.0667561e-09 2.4424318e-09 3.4399838e-08 -1.8642001e-08 -313.01059 0 Loop time of 18.7505 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.008473903 -313.01059274 -313.01059274 Force two-norm initial, final = 0.705643 5.04751e-11 Force max component initial, final = 0.670285 4.17409e-11 Final line search alpha, max atom move = 1 4.17409e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.437 | 16.437 | 16.437 | 0.0 | 87.66 Neigh | 0.66521 | 0.66521 | 0.66521 | 0.0 | 3.55 Comm | 0.3145 | 0.3145 | 0.3145 | 0.0 | 1.68 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0022144 | 0.0022144 | 0.0022144 | 0.0 | 0.01 Other | | 1.331 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 592620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592620 -313.05776 -313.05776 -57.437276 -39.478338 159.84603 -292.67952 -313.05776 0 592700 -313.05851 -313.05851 -1.092309 -0.84077814 -0.39704429 -2.0391045 -313.05851 0 592800 -313.05853 -313.05853 0.53275048 0.25138155 -1.960834 3.3077039 -313.05853 0 592900 -313.05853 -313.05853 0.25313451 0.23462847 0.9777403 -0.45296523 -313.05853 0 593000 -313.05853 -313.05853 0.00051047298 0.0021944728 -0.0037396635 0.0030766097 -313.05853 0 593093 -313.05853 -313.05853 -1.3271185e-05 -2.4457768e-05 -9.8044253e-06 -5.551362e-06 -313.05853 0 Loop time of 8.38855 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.057758675 -313.058526393 -313.058526393 Force two-norm initial, final = 0.421566 3.11784e-07 Force max component initial, final = 0.355169 8.00324e-08 Final line search alpha, max atom move = 1 8.00324e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.236 | 7.236 | 7.236 | 0.0 | 86.26 Neigh | 0.51587 | 0.51587 | 0.51587 | 0.0 | 6.15 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 1.30 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.021349 | 0.021349 | 0.021349 | 0.0 | 0.25 Other | | 0.5058 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 593093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593093 -313.07773 -313.07773 -62.724784 -147.56337 180.24073 -220.85172 -313.07773 0 593100 -313.07789 -313.07789 3.0515534 6.2478149 3.6379771 -0.73113169 -313.07789 0 593200 -313.07799 -313.07799 -3.1592055 0.29507103 -0.97762795 -8.7950595 -313.07799 0 593300 -313.078 -313.078 -0.41088832 -3.3592313 1.3103198 0.81624648 -313.078 0 593400 -313.078 -313.078 0.2799069 -0.98131204 2.3044455 -0.48341276 -313.078 0 593500 -313.078 -313.078 -0.044620099 0.19571881 0.037700401 -0.3672795 -313.078 0 593600 -313.078 -313.078 0.038113344 0.060566931 0.15784883 -0.10407573 -313.078 0 593700 -313.078 -313.078 0.014654219 0.16279843 0.071232309 -0.19006809 -313.078 0 593800 -313.078 -313.078 -0.00024325379 0.0068757482 -0.0074781067 -0.00012740292 -313.078 0 593900 -313.078 -313.078 -0.0026489437 -0.008512801 0.0039231542 -0.0033571843 -313.078 0 594000 -313.078 -313.078 4.5924558e-06 6.1645168e-06 7.5884294e-06 2.442122e-08 -313.078 0 594100 -313.078 -313.078 3.9258844e-06 5.0384337e-06 4.3680243e-06 2.3711951e-06 -313.078 0 594132 -313.078 -313.078 3.0876105e-08 -7.6860055e-09 -2.2931235e-08 1.2324555e-07 -313.078 0 Loop time of 17.7716 on 1 procs for 1039 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 = -313.077726145 -313.078002033 -313.078002033 Force two-norm initial, final = 0.392923 3.70454e-10 Force max component initial, final = 0.267984 1.49556e-10 Final line search alpha, max atom move = 1 1.49556e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.196 | 16.196 | 16.196 | 0.0 | 91.13 Neigh | 0.31722 | 0.31722 | 0.31722 | 0.0 | 1.78 Comm | 0.28329 | 0.28329 | 0.28329 | 0.0 | 1.59 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.0022206 | 0.0022206 | 0.0022206 | 0.0 | 0.01 Other | | 0.9724 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 594132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594132 -313.06971 -313.06971 38.750344 -205.16521 245.63575 75.78049 -313.06971 0 594200 -313.06983 -313.06983 0.55717113 2.2356234 -0.21197101 -0.352139 -313.06983 0 594300 -313.06984 -313.06984 0.67108232 3.579742 -0.81992078 -0.74657424 -313.06984 0 594400 -313.06984 -313.06984 -1.0607288 -2.586622 0.24792141 -0.84348575 -313.06984 0 594500 -313.06984 -313.06984 -0.0014314503 0.026955273 -0.024059786 -0.0071898375 -313.06984 0 594600 -313.06984 -313.06984 -0.0054513999 -0.0028164532 -0.013159963 -0.00037778342 -313.06984 0 594700 -313.06984 -313.06984 -2.2889139e-05 -2.6086057e-05 -1.9909072e-05 -2.2672288e-05 -313.06984 0 594800 -313.06984 -313.06984 4.2705445e-09 -1.6699048e-07 1.2313043e-07 5.6671681e-08 -313.06984 0 594900 -313.06984 -313.06984 2.6909121e-09 4.8702595e-09 2.7627535e-09 4.3972336e-10 -313.06984 0 594977 -313.06984 -313.06984 -5.3781857e-10 -1.9812324e-09 -6.3842619e-10 1.0062029e-09 -313.06984 0 Loop time of 13.999 on 1 procs for 845 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 = -313.069711928 -313.069836587 -313.069836587 Force two-norm initial, final = 0.399885 3.85385e-12 Force max component initial, final = 0.298031 2.40451e-12 Final line search alpha, max atom move = 1 2.40451e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.855 | 12.855 | 12.855 | 0.0 | 91.83 Neigh | 0.099091 | 0.099091 | 0.099091 | 0.0 | 0.71 Comm | 0.15594 | 0.15594 | 0.15594 | 0.0 | 1.11 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.018026 | 0.018026 | 0.018026 | 0.0 | 0.13 Other | | 0.8711 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 594977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594977 -313.0381 -313.0381 27.122682 -285.41881 248.41026 118.3766 -313.0381 0 595000 -313.03843 -313.03843 1.616252 4.2315343 1.1342985 -0.51707679 -313.03843 0 595100 -313.03845 -313.03845 0.89168811 0.57850012 4.6350325 -2.5384683 -313.03845 0 595200 -313.03845 -313.03845 0.77357407 2.5050725 0.5841564 -0.76850672 -313.03845 0 595300 -313.03846 -313.03846 -1.5089551 -0.36988876 -2.4713146 -1.6856619 -313.03846 0 595400 -313.03846 -313.03846 -0.27856833 -0.6943504 -0.070794934 -0.070559667 -313.03846 0 595500 -313.03846 -313.03846 0.01471231 0.029613622 0.022417435 -0.0078941267 -313.03846 0 595600 -313.03846 -313.03846 2.629817e-05 -9.675687e-05 5.3195247e-05 0.00012245613 -313.03846 0 595645 -313.03846 -313.03846 -1.5597004e-05 -0.00013019435 9.3186538e-06 7.4084688e-05 -313.03846 0 Loop time of 11.7933 on 1 procs for 668 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 = -313.03810122 -313.03845598 -313.03845598 Force two-norm initial, final = 0.485753 1.94229e-07 Force max component initial, final = 0.346318 1.58026e-07 Final line search alpha, max atom move = 1 1.58026e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 90.32 Neigh | 0.14079 | 0.14079 | 0.14079 | 0.0 | 1.19 Comm | 0.35902 | 0.35902 | 0.35902 | 0.0 | 3.04 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.01 Other | | 0.6395 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 595645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595645 -312.98949 -312.98949 115.13813 -244.77939 224.30846 365.88531 -312.98949 0 595700 -312.9906 -312.9906 51.159241 48.421525 60.03807 45.018129 -312.9906 0 595800 -312.99065 -312.99065 -1.0697909 -1.3274112 -0.46659263 -1.4153689 -312.99065 0 595900 -312.99066 -312.99066 0.52520215 0.44203324 0.35284491 0.7807283 -312.99066 0 596000 -312.99066 -312.99066 0.028099101 0.032354043 0.041265298 0.010677962 -312.99066 0 596100 -312.99066 -312.99066 0.0027348394 -0.0064082891 0.017844789 -0.0032319816 -312.99066 0 596140 -312.99066 -312.99066 0.0062233942 0.037155478 -0.018623201 0.00013790571 -312.99066 0 Loop time of 8.86287 on 1 procs for 495 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 = -312.989489487 -312.990655728 -312.990655728 Force two-norm initial, final = 0.609758 5.10149e-05 Force max component initial, final = 0.44397 4.51058e-05 Final line search alpha, max atom move = 1 4.51058e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9076 | 7.9076 | 7.9076 | 0.0 | 89.22 Neigh | 0.34954 | 0.34954 | 0.34954 | 0.0 | 3.94 Comm | 0.14862 | 0.14862 | 0.14862 | 0.0 | 1.68 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.02 Other | | 0.4556 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 596140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596140 -312.93277 -312.93277 57.650471 -348.13035 164.18687 356.89489 -312.93277 0 596200 -312.93386 -312.93386 4.7681084 1.9859594 6.0121351 6.3062306 -312.93386 0 596300 -312.93389 -312.93389 3.4957949 4.0374621 4.3880236 2.0618989 -312.93389 0 596400 -312.93389 -312.93389 1.507117 2.9824246 3.3083577 -1.7694313 -312.93389 0 596500 -312.9339 -312.9339 -3.8035675 -1.6111962 -2.2079578 -7.5915484 -312.9339 0 596600 -312.9339 -312.9339 -0.10226147 0.63111179 -0.47653912 -0.4613571 -312.9339 0 596700 -312.9339 -312.9339 -0.044400033 -0.065696646 -0.018475141 -0.049028311 -312.9339 0 596800 -312.9339 -312.9339 -0.084696096 -0.1405312 -0.07740742 -0.036149669 -312.9339 0 596900 -312.9339 -312.9339 0.010625063 0.0098708979 0.0087659718 0.013238318 -312.9339 0 597000 -312.9339 -312.9339 0.0010400057 0.0005765983 0.00036094183 0.0021824771 -312.9339 0 597100 -312.9339 -312.9339 2.1115896e-06 5.249861e-06 -4.9912105e-06 6.0761182e-06 -312.9339 0 597200 -312.9339 -312.9339 -6.6229264e-09 -6.6072119e-09 -1.7129041e-08 3.867474e-09 -312.9339 0 597271 -312.9339 -312.9339 1.0726409e-08 2.1140101e-08 -8.1555858e-09 1.9194711e-08 -312.9339 0 Loop time of 19.9684 on 1 procs for 1131 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 = -312.932772584 -312.933896151 -312.933896151 Force two-norm initial, final = 0.649831 3.65875e-11 Force max component initial, final = 0.433145 2.56676e-11 Final line search alpha, max atom move = 1 2.56676e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.167 | 18.167 | 18.167 | 0.0 | 90.98 Neigh | 0.36049 | 0.36049 | 0.36049 | 0.0 | 1.81 Comm | 0.40914 | 0.40914 | 0.40914 | 0.0 | 2.05 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.0023437 | 0.0023437 | 0.0023437 | 0.0 | 0.01 Other | | 1.029 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 62 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 : 597271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597271 -312.87332 -312.87332 100.64627 -307.79788 160.8654 448.8713 -312.87332 0 597300 -312.87454 -312.87454 -46.867549 -49.978928 -88.694164 -1.9295543 -312.87454 0 597400 -312.87471 -312.87471 0.012376988 -1.9562961 0.079845299 1.9135818 -312.87471 0 597500 -312.87471 -312.87471 1.1456924 -0.098482659 1.8438573 1.6917027 -312.87471 0 597600 -312.87471 -312.87471 -0.55468446 -0.3800409 -0.80567873 -0.47833376 -312.87471 0 597700 -312.87471 -312.87471 -0.0032934594 0.0013348327 0.022602815 -0.033818026 -312.87471 0 597800 -312.87471 -312.87471 -0.00016644563 -0.00066427558 -0.00047562366 0.00064056236 -312.87471 0 597900 -312.87471 -312.87471 -7.0923949e-05 -9.5617074e-05 -2.1944562e-06 -0.00011496032 -312.87471 0 597978 -312.87471 -312.87471 2.4770608e-07 2.7090375e-07 2.5137338e-07 2.2084111e-07 -312.87471 0 Loop time of 12.4683 on 1 procs for 707 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 = -312.873319534 -312.874714029 -312.874714029 Force two-norm initial, final = 0.703397 1.07413e-09 Force max component initial, final = 0.544828 3.28956e-10 Final line search alpha, max atom move = 1 3.28956e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 89.07 Neigh | 0.30199 | 0.30199 | 0.30199 | 0.0 | 2.42 Comm | 0.37788 | 0.37788 | 0.37788 | 0.0 | 3.03 Output | 0.020647 | 0.020647 | 0.020647 | 0.0 | 0.17 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.18 Other | | 0.6398 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 60 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 : 597978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597978 -312.81673 -312.81673 111.1258 -234.42608 164.63308 403.17041 -312.81673 0 598000 -312.81789 -312.81789 25.235558 87.209956 55.991946 -67.495228 -312.81789 0 598100 -312.81804 -312.81804 3.8525755 10.111334 8.3591075 -6.9127149 -312.81804 0 598200 -312.81806 -312.81806 0.046403234 0.066014731 -0.30933026 0.38252523 -312.81806 0 598300 -312.81806 -312.81806 0.31633945 1.4859119 1.1544354 -1.691329 -312.81806 0 598400 -312.81806 -312.81806 0.02036119 0.07165891 0.073150162 -0.083725502 -312.81806 0 598500 -312.81806 -312.81806 0.036703037 0.085805269 -0.13311627 0.15742011 -312.81806 0 598600 -312.81806 -312.81806 0.0097150537 0.0050401375 0.041795835 -0.017690811 -312.81806 0 598700 -312.81806 -312.81806 -0.079930875 -0.099077826 -0.061320678 -0.07939412 -312.81806 0 598717 -312.81806 -312.81806 0.0096822295 0.007828639 0.011293145 0.0099249041 -312.81806 0 Loop time of 13.3171 on 1 procs for 739 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 = -312.816731805 -312.818055922 -312.818055922 Force two-norm initial, final = 0.615828 2.91775e-05 Force max component initial, final = 0.489427 1.37105e-05 Final line search alpha, max atom move = 1 1.37105e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.873 | 11.873 | 11.873 | 0.0 | 89.16 Neigh | 0.5269 | 0.5269 | 0.5269 | 0.0 | 3.96 Comm | 0.2094 | 0.2094 | 0.2094 | 0.0 | 1.57 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.01 Other | | 0.7056 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598717 -312.76879 -312.76879 45.710385 -288.21197 132.84593 292.49719 -312.76879 0 598800 -312.76959 -312.76959 5.0966854 0.76004554 10.33131 4.1987005 -312.76959 0 598900 -312.7696 -312.7696 2.0244737 0.72913096 4.1901858 1.1541043 -312.7696 0 599000 -312.7696 -312.7696 -0.23181471 -0.17814565 1.5004027 -2.0177012 -312.7696 0 599100 -312.7696 -312.7696 0.5416433 0.88882267 0.40658961 0.32951763 -312.7696 0 599200 -312.7696 -312.7696 0.235024 0.19924695 0.37034299 0.13548207 -312.7696 0 599300 -312.7696 -312.7696 0.18450116 0.25409652 0.14905972 0.15034725 -312.7696 0 599400 -312.7696 -312.7696 0.1466224 0.27214569 0.035362645 0.13235887 -312.7696 0 599500 -312.7696 -312.7696 0.00091119297 -0.0018340264 0.00051344027 0.004054165 -312.7696 0 599600 -312.7696 -312.7696 3.1370027e-06 9.3058319e-06 8.7247902e-06 -8.6196141e-06 -312.7696 0 599700 -312.7696 -312.7696 -9.4055965e-07 -1.0327648e-06 -1.3546928e-06 -4.3422138e-07 -312.7696 0 599800 -312.7696 -312.7696 3.7870517e-09 2.2419432e-09 -7.4146457e-11 9.1933585e-09 -312.7696 0 599813 -312.7696 -312.7696 3.7366263e-08 5.4880104e-08 3.4436006e-08 2.278268e-08 -312.7696 0 Loop time of 19.3165 on 1 procs for 1096 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 = -312.768791081 -312.769601346 -312.769601346 Force two-norm initial, final = 0.536518 8.43455e-11 Force max component initial, final = 0.355152 6.66567e-11 Final line search alpha, max atom move = 1 6.66567e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.575 | 17.575 | 17.575 | 0.0 | 90.99 Neigh | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.84 Comm | 0.35734 | 0.35734 | 0.35734 | 0.0 | 1.85 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.018622 | 0.018622 | 0.018622 | 0.0 | 0.10 Other | | 1.203 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 52 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 : 599813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599813 -312.7312 -312.7312 59.239091 -242.36871 98.946097 321.13989 -312.7312 0 599900 -312.73184 -312.73184 -1.3576173 2.329671 1.0530146 -7.4555374 -312.73184 0 600000 -312.73185 -312.73185 1.07186 -0.28543135 0.67674484 2.8242666 -312.73185 0 600100 -312.73185 -312.73185 0.02499238 0.70638395 0.63618119 -1.267588 -312.73185 0 600200 -312.73185 -312.73185 -0.83362433 -1.1481681 -0.78401521 -0.56868964 -312.73185 0 600300 -312.73185 -312.73185 -0.032920273 -0.058601032 -0.10193974 0.06177995 -312.73185 0 600386 -312.73185 -312.73185 -0.00021432155 -0.010919802 -0.0072399404 0.017516778 -312.73185 0 Loop time of 10.1325 on 1 procs for 573 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 = -312.731200048 -312.731850089 -312.731850089 Force two-norm initial, final = 0.511728 2.83092e-05 Force max component initial, final = 0.389958 2.12683e-05 Final line search alpha, max atom move = 1 2.12683e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1893 | 9.1893 | 9.1893 | 0.0 | 90.69 Neigh | 0.17144 | 0.17144 | 0.17144 | 0.0 | 1.69 Comm | 0.16755 | 0.16755 | 0.16755 | 0.0 | 1.65 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.01 Other | | 0.6028 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600386 -312.70666 -312.70666 29.687517 -137.36576 62.845462 163.58285 -312.70666 0 600400 -312.70686 -312.70686 3.312869 5.5328978 4.3413005 0.064408857 -312.70686 0 600500 -312.7069 -312.7069 -1.9542159 -1.7792847 -5.97267 1.8893071 -312.7069 0 600600 -312.7069 -312.7069 -0.56144875 -0.82210775 -0.012470339 -0.84976818 -312.7069 0 600700 -312.7069 -312.7069 -0.39776235 -0.18817912 -0.813028 -0.19207992 -312.7069 0 600800 -312.7069 -312.7069 -0.0028973949 0.037805821 -0.072201567 0.025703561 -312.7069 0 600868 -312.7069 -312.7069 -0.00048051292 -2.9393924e-05 -0.0019122582 0.00050011337 -312.7069 0 Loop time of 8.52737 on 1 procs for 482 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 = -312.706662577 -312.706898003 -312.706898003 Force two-norm initial, final = 0.277369 2.81901e-06 Force max component initial, final = 0.198656 2.32222e-06 Final line search alpha, max atom move = 1 2.32222e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7048 | 7.7048 | 7.7048 | 0.0 | 90.35 Neigh | 0.099777 | 0.099777 | 0.099777 | 0.0 | 1.17 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 1.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.568 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 600868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600868 -312.69584 -312.69584 39.636365 12.09977 27.9029 78.906425 -312.69584 0 600900 -312.69589 -312.69589 -7.6791148 -5.054877 -0.96531943 -17.017148 -312.69589 0 601000 -312.69589 -312.69589 -1.1522646 -3.5507875 0.19382324 -0.099829434 -312.69589 0 601100 -312.6959 -312.6959 0.12417275 0.57658793 -0.20777121 0.0037015287 -312.6959 0 601200 -312.6959 -312.6959 0.26535647 -0.3235644 0.7050493 0.4145845 -312.6959 0 601300 -312.6959 -312.6959 0.11254941 -0.022349012 0.27259207 0.087405173 -312.6959 0 601400 -312.6959 -312.6959 -0.0010105096 -0.0019497462 -0.0010766571 -5.1255321e-06 -312.6959 0 601490 -312.6959 -312.6959 -0.00024218775 -0.00032914438 -0.00087954193 0.00048212305 -312.6959 0 Loop time of 10.9046 on 1 procs for 622 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 = -312.695835811 -312.695895384 -312.695895384 Force two-norm initial, final = 0.107542 1.29644e-06 Force max component initial, final = 0.0958287 1.06822e-06 Final line search alpha, max atom move = 1 1.06822e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9712 | 9.9712 | 9.9712 | 0.0 | 91.44 Neigh | 0.14273 | 0.14273 | 0.14273 | 0.0 | 1.31 Comm | 0.19348 | 0.19348 | 0.19348 | 0.0 | 1.77 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.01 Other | | 0.5956 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601490 -312.70019 -312.70019 -19.933024 -21.292264 -7.9624501 -30.544357 -312.70019 0 601500 -312.7002 -312.7002 2.5752301 1.4943985 2.5106725 3.7206194 -312.7002 0 601600 -312.7002 -312.7002 0.55014965 0.46116005 1.6760452 -0.48675626 -312.7002 0 601700 -312.7002 -312.7002 0.067126253 -0.032011172 0.03609056 0.19729937 -312.7002 0 601800 -312.7002 -312.7002 -0.031728589 -0.11840659 -0.10133022 0.12455104 -312.7002 0 601900 -312.7002 -312.7002 -0.0071991469 0.0002121425 -0.034016016 0.012206433 -312.7002 0 601966 -312.7002 -312.7002 -0.0048938671 -0.04708718 -0.0098551211 0.0422607 -312.7002 0 Loop time of 8.21918 on 1 procs for 476 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 = -312.700186036 -312.700198906 -312.700198906 Force two-norm initial, final = 0.04833 7.80985e-05 Force max component initial, final = 0.037097 5.71881e-05 Final line search alpha, max atom move = 1 5.71881e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5608 | 7.5608 | 7.5608 | 0.0 | 91.99 Neigh | 0.023948 | 0.023948 | 0.023948 | 0.0 | 0.29 Comm | 0.18131 | 0.18131 | 0.18131 | 0.0 | 2.21 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.01 Other | | 0.452 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601966 -312.71994 -312.71994 -66.572852 10.046513 -51.302809 -158.46226 -312.71994 0 602000 -312.72009 -312.72009 15.70234 17.765608 25.861448 3.479963 -312.72009 0 602100 -312.7201 -312.7201 -0.63560105 0.29016588 -0.15061353 -2.0463555 -312.7201 0 602200 -312.7201 -312.7201 -0.38737819 -0.72672539 -1.220706 0.78529682 -312.7201 0 602300 -312.7201 -312.7201 0.074360699 0.023162214 0.55530347 -0.35538359 -312.7201 0 602400 -312.7201 -312.7201 0.033940591 0.034379564 0.056438216 0.011003991 -312.7201 0 602500 -312.7201 -312.7201 0.0094920587 -0.0049019227 0.00911165 0.024266449 -312.7201 0 602600 -312.7201 -312.7201 4.9883312e-05 0.00015696961 7.5451307e-05 -8.2770986e-05 -312.7201 0 602700 -312.7201 -312.7201 -3.0503875e-08 5.3968157e-06 -4.4577982e-06 -1.030529e-06 -312.7201 0 602782 -312.7201 -312.7201 3.296781e-09 -5.7679557e-10 1.4852533e-10 1.0318613e-08 -312.7201 0 Loop time of 14.1589 on 1 procs for 816 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 = -312.719935212 -312.720103582 -312.720103582 Force two-norm initial, final = 0.208097 2.68394e-11 Force max component initial, final = 0.192452 1.25318e-11 Final line search alpha, max atom move = 1 1.25318e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 92.38 Neigh | 0.11098 | 0.11098 | 0.11098 | 0.0 | 0.78 Comm | 0.21228 | 0.21228 | 0.21228 | 0.0 | 1.50 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.01 Other | | 0.7537 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602782 -312.75377 -312.75377 -70.470936 118.86613 -85.895928 -244.38301 -312.75377 0 602800 -312.75411 -312.75411 -7.9475818 -0.34223002 -7.5566634 -15.943852 -312.75411 0 602900 -312.75418 -312.75418 -14.46042 -2.4974161 -26.675209 -14.208636 -312.75418 0 603000 -312.75418 -312.75418 -1.2119476 -0.47957021 -2.4343529 -0.72191958 -312.75418 0 603100 -312.75418 -312.75418 0.0039825618 2.8015939e-05 0.015900283 -0.0039806135 -312.75418 0 603200 -312.75418 -312.75418 -0.0018573672 -0.0025952132 -0.0023194123 -0.00065747615 -312.75418 0 603300 -312.75418 -312.75418 -1.5523762e-07 -6.8965952e-07 -5.4028578e-07 7.6423245e-07 -312.75418 0 603399 -312.75418 -312.75418 -1.9615987e-08 -4.9954525e-08 -1.2064866e-08 3.1714314e-09 -312.75418 0 Loop time of 11.007 on 1 procs for 617 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 = -312.753770022 -312.754183258 -312.754183258 Force two-norm initial, final = 0.354471 6.36724e-11 Force max component initial, final = 0.296774 6.06512e-11 Final line search alpha, max atom move = 1 6.06512e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.981 | 9.981 | 9.981 | 0.0 | 90.68 Neigh | 0.16553 | 0.16553 | 0.16553 | 0.0 | 1.50 Comm | 0.25355 | 0.25355 | 0.25355 | 0.0 | 2.30 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.01 Other | | 0.6054 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 Neighbor list builds = 50 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 : 603399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603399 -312.79927 -312.79927 -57.17554 227.50751 -110.65584 -288.3783 -312.79927 0 603400 -312.79935 -312.79935 50.181864 68.741568 6.5952394 75.208784 -312.79935 0 603500 -312.79994 -312.79994 9.2129941 16.125139 7.8146285 3.6992149 -312.79994 0 603600 -312.79995 -312.79995 -0.050243554 -0.20981856 -0.13479537 0.19388326 -312.79995 0 603700 -312.79995 -312.79995 -0.003628631 0.029629568 -0.0042597666 -0.036255694 -312.79995 0 603800 -312.79995 -312.79995 0.014681966 0.023084596 0.0046100891 0.016351213 -312.79995 0 603900 -312.79995 -312.79995 2.605005e-06 3.3414842e-06 1.5571582e-06 2.9163725e-06 -312.79995 0 604000 -312.79995 -312.79995 2.5008164e-08 6.2742793e-08 4.7409017e-08 -3.5127319e-08 -312.79995 0 604100 -312.79995 -312.79995 -1.6243942e-09 3.4410104e-10 -3.8792861e-09 -1.3379976e-09 -312.79995 0 604200 -312.79995 -312.79995 1.0276749e-09 -1.329655e-09 -3.0152806e-09 7.4279602e-09 -312.79995 0 604207 -312.79995 -312.79995 -8.0217875e-11 1.4887452e-09 -2.2334531e-09 5.0405422e-10 -312.79995 0 Loop time of 14.1473 on 1 procs for 808 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 = -312.799269246 -312.79994553 -312.79994553 Force two-norm initial, final = 0.476558 3.84969e-12 Force max component initial, final = 0.350164 2.71202e-12 Final line search alpha, max atom move = 1 2.71202e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.008 | 13.008 | 13.008 | 0.0 | 91.95 Neigh | 0.2844 | 0.2844 | 0.2844 | 0.0 | 2.01 Comm | 0.28043 | 0.28043 | 0.28043 | 0.0 | 1.98 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.01 Other | | 0.5723 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 604207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604207 -312.85321 -312.85321 -79.862562 249.98064 -144.16344 -345.40488 -312.85321 0 604300 -312.8542 -312.8542 -1.0503016 -1.2701118 2.1516819 -4.0324749 -312.8542 0 604400 -312.85421 -312.85421 -1.2716935 -2.64823 -0.6802225 -0.48662796 -312.85421 0 604500 -312.85421 -312.85421 0.019147096 -0.29220668 0.47764216 -0.12799419 -312.85421 0 604600 -312.85421 -312.85421 0.0011331003 0.0011404055 0.00115535 0.0011035454 -312.85421 0 604700 -312.85421 -312.85421 9.0773103e-06 2.6297268e-05 -2.1522345e-06 3.086898e-06 -312.85421 0 604800 -312.85421 -312.85421 1.831175e-09 -1.3575879e-09 -5.530294e-10 7.4041423e-09 -312.85421 0 Loop time of 10.6645 on 1 procs for 593 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 = -312.853214148 -312.854205446 -312.854205446 Force two-norm initial, final = 0.559883 1.2992e-11 Force max component initial, final = 0.419371 8.9905e-12 Final line search alpha, max atom move = 1 8.9905e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4935 | 9.4935 | 9.4935 | 0.0 | 89.02 Neigh | 0.3144 | 0.3144 | 0.3144 | 0.0 | 2.95 Comm | 0.23484 | 0.23484 | 0.23484 | 0.0 | 2.20 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.01 Other | | 0.6201 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 54 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 : 604800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604800 -312.91245 -312.91245 -112.6357 250.95686 -185.33069 -403.53327 -312.91245 0 604900 -312.91373 -312.91373 1.6145341 -0.79343512 1.6375322 3.9995053 -312.91373 0 605000 -312.91374 -312.91374 0.13242118 -0.51084002 0.085409722 0.82269383 -312.91374 0 605100 -312.91374 -312.91374 -0.046105812 -0.10571261 -0.062680726 0.030075897 -312.91374 0 605200 -312.91374 -312.91374 -0.14314215 -0.095074636 -0.19025175 -0.14410008 -312.91374 0 605300 -312.91374 -312.91374 1.0376995e-05 -3.5744551e-05 0.00014118316 -7.4307625e-05 -312.91374 0 605400 -312.91374 -312.91374 2.7823475e-05 2.5149295e-05 3.4883004e-05 2.3438125e-05 -312.91374 0 605418 -312.91374 -312.91374 6.6160222e-06 -1.8673268e-05 2.5026947e-05 1.3494388e-05 -312.91374 0 Loop time of 11.2831 on 1 procs for 618 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 = -312.912446601 -312.913737797 -312.913737797 Force two-norm initial, final = 0.63386 4.16811e-08 Force max component initial, final = 0.489888 3.03827e-08 Final line search alpha, max atom move = 1 3.03827e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9608 | 9.9608 | 9.9608 | 0.0 | 88.28 Neigh | 0.39921 | 0.39921 | 0.39921 | 0.0 | 3.54 Comm | 0.24398 | 0.24398 | 0.24398 | 0.0 | 2.16 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.19 Other | | 0.6571 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 605418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605418 -312.97167 -312.97167 -98.122758 305.07397 -203.34824 -396.09401 -312.97167 0 605500 -312.97295 -312.97295 -2.7266269 -7.8696621 6.0734332 -6.3836518 -312.97295 0 605600 -312.97297 -312.97297 0.61809165 3.3209892 -1.4641373 -0.0025769569 -312.97297 0 605700 -312.97297 -312.97297 0.17628418 -0.15040709 -0.18384345 0.86310308 -312.97297 0 605800 -312.97297 -312.97297 -0.71759167 0.65259728 -2.0747025 -0.73066981 -312.97297 0 605900 -312.97297 -312.97297 -0.024300315 -0.017354235 -0.03974806 -0.015798651 -312.97297 0 606000 -312.97297 -312.97297 0.00091071613 0.00071929206 0.0027842369 -0.00077138059 -312.97297 0 606100 -312.97297 -312.97297 -5.5119787e-06 -0.00013926799 1.5642217e-05 0.00010708984 -312.97297 0 606200 -312.97297 -312.97297 -8.1276219e-09 -6.9198724e-09 -1.0421548e-08 -7.0414457e-09 -312.97297 0 606239 -312.97297 -312.97297 -1.9598514e-09 1.8830737e-08 -1.509644e-08 -9.6138515e-09 -312.97297 0 Loop time of 14.7682 on 1 procs for 821 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 = -312.971669872 -312.97297192 -312.97297192 Force two-norm initial, final = 0.668634 3.40983e-11 Force max component initial, final = 0.480778 2.28453e-11 Final line search alpha, max atom move = 1 2.28453e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.137 | 13.137 | 13.137 | 0.0 | 88.96 Neigh | 0.51853 | 0.51853 | 0.51853 | 0.0 | 3.51 Comm | 0.42312 | 0.42312 | 0.42312 | 0.0 | 2.87 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.01 Other | | 0.6871 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 93 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 : 606239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606239 -313.02488 -313.02488 -36.442085 383.56899 -175.69732 -317.19792 -313.02488 0 606300 -313.02587 -313.02587 0.20818526 -1.4287953 -0.86496769 2.9183188 -313.02587 0 606400 -313.0259 -313.0259 -1.1261013 -2.2311413 -1.3682938 0.22113118 -313.0259 0 606500 -313.02591 -313.02591 -2.0677635 -2.6025207 -1.6087151 -1.9920547 -313.02591 0 606600 -313.02591 -313.02591 -0.012856602 0.01059147 -0.0081414427 -0.041019835 -313.02591 0 606700 -313.02591 -313.02591 0.0002594041 -0.000333927 0.0014857704 -0.00037363109 -313.02591 0 606800 -313.02591 -313.02591 6.3387262e-07 5.9918083e-08 9.2931912e-08 1.7487679e-06 -313.02591 0 606900 -313.02591 -313.02591 6.9364921e-08 1.7933609e-07 1.5824431e-08 1.293424e-08 -313.02591 0 607000 -313.02591 -313.02591 3.0336189e-10 1.4889403e-09 3.7799235e-09 -4.3587781e-09 -313.02591 0 607006 -313.02591 -313.02591 -6.6613669e-09 -1.34344e-08 4.0364193e-09 -1.058612e-08 -313.02591 0 Loop time of 13.5915 on 1 procs for 767 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 = -313.024883982 -313.025905302 -313.025905302 Force two-norm initial, final = 0.650746 2.16361e-11 Force max component initial, final = 0.465492 1.6296e-11 Final line search alpha, max atom move = 1 1.6296e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.109 | 12.109 | 12.109 | 0.0 | 89.09 Neigh | 0.35462 | 0.35462 | 0.35462 | 0.0 | 2.61 Comm | 0.3053 | 0.3053 | 0.3053 | 0.0 | 2.25 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.01 Other | | 0.8204 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 62 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 : 607006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607006 -313.0654 -313.0654 -115.44921 233.42862 -228.80462 -350.97164 -313.0654 0 607100 -313.0662 -313.0662 1.1808732 -2.5443063 5.6941101 0.39281567 -313.0662 0 607200 -313.06621 -313.06621 0.010215194 -1.2802049 1.2564513 0.054399103 -313.06621 0 607300 -313.06621 -313.06621 0.10589886 -0.056672365 0.49829364 -0.12392468 -313.06621 0 607400 -313.06621 -313.06621 0.023366147 0.45766716 -0.15318329 -0.23438543 -313.06621 0 607500 -313.06621 -313.06621 -0.0072617303 -0.014881183 -0.0043724896 -0.0025315182 -313.06621 0 607600 -313.06621 -313.06621 0.00018707169 0.0001314895 0.00011648467 0.00031324091 -313.06621 0 607700 -313.06621 -313.06621 3.6404419e-07 5.0993494e-06 8.7340539e-06 -1.2741271e-05 -313.06621 0 607792 -313.06621 -313.06621 6.6075761e-08 2.6665972e-08 1.0225256e-07 6.9308748e-08 -313.06621 0 Loop time of 14.0339 on 1 procs for 786 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 = -313.065403259 -313.066211256 -313.066211256 Force two-norm initial, final = 0.589838 1.53678e-10 Force max component initial, final = 0.425893 1.24087e-10 Final line search alpha, max atom move = 1 1.24087e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.595 | 12.595 | 12.595 | 0.0 | 89.75 Neigh | 0.32742 | 0.32742 | 0.32742 | 0.0 | 2.33 Comm | 0.3034 | 0.3034 | 0.3034 | 0.0 | 2.16 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 0.01 Other | | 0.8058 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 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 : 607792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607792 -313.08611 -313.08611 -23.745991 263.38654 -211.66401 -122.9605 -313.08611 0 607800 -313.08627 -313.08627 -4.7100491 -16.291726 -2.9444816 5.1060602 -313.08627 0 607900 -313.08632 -313.08632 -1.9192586 0.41682145 -3.8334848 -2.3411125 -313.08632 0 608000 -313.08633 -313.08633 -0.20162837 -0.47794971 -0.41991249 0.29297709 -313.08633 0 608100 -313.08633 -313.08633 0.19410338 0.56504123 -0.10953861 0.12680753 -313.08633 0 608200 -313.08633 -313.08633 0.0008734578 -0.0029311472 -0.00324751 0.0087990306 -313.08633 0 608300 -313.08633 -313.08633 0.0014993028 0.0013447428 0.0017365185 0.001416647 -313.08633 0 608400 -313.08633 -313.08633 1.1853872e-06 3.4867382e-07 1.9464778e-06 1.2610101e-06 -313.08633 0 608500 -313.08633 -313.08633 3.4656686e-08 5.6162043e-08 2.9238242e-08 1.8569774e-08 -313.08633 0 608504 -313.08633 -313.08633 1.8733241e-08 5.8508107e-10 4.0656183e-08 1.4958461e-08 -313.08633 0 Loop time of 12.4842 on 1 procs for 712 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 = -313.086108465 -313.086326407 -313.086326407 Force two-norm initial, final = 0.438829 5.35632e-11 Force max component initial, final = 0.31956 4.93365e-11 Final line search alpha, max atom move = 1 4.93365e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 93.39 Neigh | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.97 Comm | 0.23885 | 0.23885 | 0.23885 | 0.0 | 1.91 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.01 Other | | 0.4641 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 608504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608504 -313.08132 -313.08132 -6.8312917 206.53008 -185.02105 -42.002898 -313.08132 0 608600 -313.08147 -313.08147 -2.5011901 -8.9733804 -7.7202526 9.1900626 -313.08147 0 608700 -313.08148 -313.08148 -0.13505259 -1.7392518 -2.0862122 3.4203063 -313.08148 0 608800 -313.08148 -313.08148 -0.02903026 -0.24505545 0.22386599 -0.065901318 -313.08148 0 608900 -313.08148 -313.08148 -0.0019963158 -0.0055539074 0.0020212307 -0.0024562708 -313.08148 0 609000 -313.08148 -313.08148 -0.00038724026 -0.0014405885 -0.0027638178 0.0030426855 -313.08148 0 609100 -313.08148 -313.08148 -0.00020276483 -0.00030406818 -7.3506589e-05 -0.00023071972 -313.08148 0 609118 -313.08148 -313.08148 -5.5864245e-06 -2.0408614e-05 1.7110439e-05 -1.3461099e-05 -313.08148 0 Loop time of 11.0645 on 1 procs for 614 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 = -313.081321673 -313.081479731 -313.081479731 Force two-norm initial, final = 0.341295 3.82293e-08 Force max component initial, final = 0.250569 2.47549e-08 Final line search alpha, max atom move = 1 2.47549e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9909 | 9.9909 | 9.9909 | 0.0 | 90.30 Neigh | 0.2496 | 0.2496 | 0.2496 | 0.0 | 2.26 Comm | 0.20761 | 0.20761 | 0.20761 | 0.0 | 1.88 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.20 Other | | 0.5945 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 609118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609118 -313.04814 -313.04814 68.247226 137.29809 -164.74044 232.18403 -313.04814 0 609200 -313.04856 -313.04856 14.129038 17.134834 9.7479652 15.504314 -313.04856 0 609300 -313.04856 -313.04856 -0.093214769 -0.48999365 0.05296067 0.15738867 -313.04856 0 609400 -313.04856 -313.04856 0.29458755 0.17970963 0.1182883 0.58576471 -313.04856 0 609500 -313.04856 -313.04856 0.11831047 0.07012103 0.12200816 0.16280222 -313.04856 0 609600 -313.04856 -313.04856 0.00028561886 0.0017591942 0.0014989786 -0.0024013162 -313.04856 0 609696 -313.04856 -313.04856 6.4922468e-06 0.00018539156 -5.6207845e-05 -0.00010970698 -313.04856 0 Loop time of 10.2746 on 1 procs for 578 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 = -313.048137638 -313.048564914 -313.048564914 Force two-norm initial, final = 0.391175 4.5907e-07 Force max component initial, final = 0.281691 2.24917e-07 Final line search alpha, max atom move = 1 2.24917e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2497 | 9.2497 | 9.2497 | 0.0 | 90.02 Neigh | 0.1859 | 0.1859 | 0.1859 | 0.0 | 1.81 Comm | 0.18543 | 0.18543 | 0.18543 | 0.0 | 1.80 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.01 Other | | 0.6522 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 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 : 609696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609696 -312.98691 -312.98691 143.38752 12.43343 -90.218445 507.94756 -312.98691 0 609700 -312.98757 -312.98757 -405.98916 -631.16643 -493.92593 -92.875138 -312.98757 0 609800 -312.98851 -312.98851 0.08740621 6.3499838 -7.5954321 1.5076669 -312.98851 0 609900 -312.98854 -312.98854 0.057932143 2.631204 -1.8098082 -0.64759935 -312.98854 0 610000 -312.98854 -312.98854 -0.50558546 -0.71541791 -3.2568727 2.4555342 -312.98854 0 610100 -312.98854 -312.98854 -0.98675879 -1.2142863 -1.260163 -0.48582704 -312.98854 0 610200 -312.98854 -312.98854 0.063425297 0.11527068 -0.00026302829 0.075268238 -312.98854 0 610273 -312.98854 -312.98854 -0.0032534572 -0.00093194766 -0.017533328 0.0087049038 -312.98854 0 Loop time of 10.5682 on 1 procs for 577 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 = -312.986909477 -312.988541643 -312.988541643 Force two-norm initial, final = 0.642766 2.47904e-05 Force max component initial, final = 0.61631 2.12795e-05 Final line search alpha, max atom move = 1 2.12795e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5093 | 9.5093 | 9.5093 | 0.0 | 89.98 Neigh | 0.45597 | 0.45597 | 0.45597 | 0.0 | 4.31 Comm | 0.21582 | 0.21582 | 0.21582 | 0.0 | 2.04 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.01 Other | | 0.3856 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610273 -312.90217 -312.90217 174.24044 -35.050993 -48.693287 606.4656 -312.90217 0 610300 -312.90465 -312.90465 34.825219 62.447339 19.534193 22.494126 -312.90465 0 610400 -312.905 -312.905 -8.0825546 3.9238566 6.5153821 -34.686903 -312.905 0 610500 -312.90501 -312.90501 -1.505114 -2.0638136 -4.3210913 1.869563 -312.90501 0 610600 -312.90501 -312.90501 -0.020357081 -1.5179936 1.3274213 0.12950111 -312.90501 0 610700 -312.90501 -312.90501 -0.0178407 0.019793952 -0.18940355 0.1160875 -312.90501 0 610771 -312.90501 -312.90501 0.0075883273 0.0051626182 0.0086462246 0.008956139 -312.90501 0 Loop time of 9.09706 on 1 procs for 498 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 = -312.902168863 -312.905010663 -312.905010663 Force two-norm initial, final = 0.765496 1.7244e-05 Force max component initial, final = 0.73599 1.08676e-05 Final line search alpha, max atom move = 1 1.08676e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9391 | 7.9391 | 7.9391 | 0.0 | 87.27 Neigh | 0.49859 | 0.49859 | 0.49859 | 0.0 | 5.48 Comm | 0.20119 | 0.20119 | 0.20119 | 0.0 | 2.21 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.01 Other | | 0.457 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 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 : 610771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610771 -312.80072 -312.80072 156.13642 -132.37473 -86.497391 687.28137 -312.80072 0 610800 -312.80397 -312.80397 6.0894033 -11.246591 16.476649 13.038151 -312.80397 0 610900 -312.80422 -312.80422 1.6498549 5.082886 0.058098564 -0.19142 -312.80422 0 611000 -312.80423 -312.80423 0.060871186 -0.38970246 0.27318711 0.29912891 -312.80423 0 611100 -312.80423 -312.80423 -0.20103203 -0.5382058 0.32124085 -0.38613113 -312.80423 0 611200 -312.80423 -312.80423 0.12226545 -0.014722387 0.1127241 0.26879464 -312.80423 0 611300 -312.80423 -312.80423 -0.0045923627 -0.0038034361 -0.0063088108 -0.0036648413 -312.80423 0 611400 -312.80423 -312.80423 2.7587171e-05 3.461976e-05 0.0001685199 -0.00012037815 -312.80423 0 611500 -312.80423 -312.80423 -5.3009493e-07 -1.0144037e-06 1.700312e-08 -5.9288423e-07 -312.80423 0 611596 -312.80423 -312.80423 1.1487456e-09 -1.6304265e-08 1.064534e-08 9.1051621e-09 -312.80423 0 Loop time of 14.6507 on 1 procs for 825 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 = -312.800718614 -312.804230072 -312.804230072 Force two-norm initial, final = 0.888256 3.29054e-11 Force max component initial, final = 0.834297 1.97997e-11 Final line search alpha, max atom move = 1 1.97997e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.059 | 13.059 | 13.059 | 0.0 | 89.13 Neigh | 0.37754 | 0.37754 | 0.37754 | 0.0 | 2.58 Comm | 0.38741 | 0.38741 | 0.38741 | 0.0 | 2.64 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.01 Other | | 0.825 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 611596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611596 -312.68822 -312.68822 185.15499 -184.91514 -34.702155 775.08227 -312.68822 0 611600 -312.69095 -312.69095 -239.58663 -78.249734 -361.12088 -279.38927 -312.69095 0 611700 -312.69254 -312.69254 -2.2085346 1.5898032 -3.8865262 -4.3288807 -312.69254 0 611800 -312.69255 -312.69255 2.4001409 0.54935341 1.9375294 4.71354 -312.69255 0 611900 -312.69255 -312.69255 -0.91845161 0.6380105 -0.97971875 -2.4136466 -312.69255 0 612000 -312.69255 -312.69255 0.088633725 -0.1239651 0.014789395 0.37507688 -312.69255 0 612100 -312.69255 -312.69255 -0.028931601 -0.029744244 -0.059909105 0.002858547 -312.69255 0 612200 -312.69255 -312.69255 -0.0030741948 -0.0045410418 -0.0042168252 -0.00046471737 -312.69255 0 612300 -312.69255 -312.69255 0.00010227998 0.0058093772 -0.0039361486 -0.0015663887 -312.69255 0 612400 -312.69255 -312.69255 2.368425e-08 -7.7533483e-08 1.553871e-07 -6.8008667e-09 -312.69255 0 612500 -312.69255 -312.69255 8.0130412e-10 7.892301e-09 5.9046616e-08 -6.4535005e-08 -312.69255 0 612577 -312.69255 -312.69255 -3.7262679e-08 -4.0738025e-08 -5.347435e-08 -1.7575661e-08 -312.69255 0 Loop time of 17.3222 on 1 procs for 981 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 = -312.688219056 -312.692550997 -312.692550997 Force two-norm initial, final = 1.00411 8.90543e-11 Force max component initial, final = 0.941092 6.49429e-11 Final line search alpha, max atom move = 1 6.49429e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.762 | 15.762 | 15.762 | 0.0 | 90.99 Neigh | 0.34594 | 0.34594 | 0.34594 | 0.0 | 2.00 Comm | 0.4162 | 0.4162 | 0.4162 | 0.0 | 2.40 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.01 Other | | 0.7961 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 612577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612577 -312.57236 -312.57236 164.64831 -267.48702 -22.067944 783.49989 -312.57236 0 612600 -312.57639 -312.57639 -6.4065391 7.4165937 -17.983889 -8.6523216 -312.57639 0 612700 -312.57682 -312.57682 -1.7643637 4.0206116 0.47781222 -9.791515 -312.57682 0 612800 -312.57682 -312.57682 0.33456856 1.2367556 -0.26356274 0.030512768 -312.57682 0 612900 -312.57682 -312.57682 -0.20399934 -0.29008244 -0.32461294 0.002697361 -312.57682 0 613000 -312.57682 -312.57682 -0.0012515278 0.0034731195 -0.0075672914 0.00033958837 -312.57682 0 613045 -312.57682 -312.57682 -0.00017671976 -0.00025140922 -5.6354361e-05 -0.00022239569 -312.57682 0 Loop time of 8.33429 on 1 procs for 468 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 = -312.572363692 -312.576823179 -312.576823179 Force two-norm initial, final = 1.04234 4.73315e-07 Force max component initial, final = 0.951573 3.05496e-07 Final line search alpha, max atom move = 1 3.05496e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3997 | 7.3997 | 7.3997 | 0.0 | 88.79 Neigh | 0.18546 | 0.18546 | 0.18546 | 0.0 | 2.23 Comm | 0.25067 | 0.25067 | 0.25067 | 0.0 | 3.01 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.01 Other | | 0.497 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 613045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613045 -312.54197 -312.54197 30.4969 -17.658261 -114.84619 223.99515 -312.54197 0 613100 -312.54233 -312.54233 9.4417899 5.5115108 14.585187 8.2286715 -312.54233 0 613200 -312.54234 -312.54234 0.64376688 0.62313409 -0.064379761 1.3725463 -312.54234 0 613300 -312.54234 -312.54234 0.55428218 0.59071347 2.3165351 -1.244402 -312.54234 0 613400 -312.54234 -312.54234 -0.056033905 0.0012290339 0.0052099355 -0.17454069 -312.54234 0 613500 -312.54234 -312.54234 0.056121235 -0.0076158698 -0.059238704 0.23521828 -312.54234 0 613600 -312.54234 -312.54234 0.0016216212 -0.01964854 0.0098110121 0.014702392 -312.54234 0 613700 -312.54234 -312.54234 -0.061262958 -0.095442271 -0.08416623 -0.0041803713 -312.54234 0 613800 -312.54234 -312.54234 -0.00073378258 -0.0010865795 -0.00036894411 -0.00074582416 -312.54234 0 613823 -312.54234 -312.54234 9.6306456e-07 -8.4608033e-06 -2.4605931e-05 3.5955928e-05 -312.54234 0 Loop time of 13.0996 on 1 procs for 778 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 = -312.541968752 -312.542344524 -312.542344524 Force two-norm initial, final = 0.316442 5.95312e-08 Force max component initial, final = 0.272115 4.36768e-08 Final line search alpha, max atom move = 1 4.36768e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.83 | 11.83 | 11.83 | 0.0 | 90.31 Neigh | 0.28176 | 0.28176 | 0.28176 | 0.0 | 2.15 Comm | 0.24469 | 0.24469 | 0.24469 | 0.0 | 1.87 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.01784 | 0.01784 | 0.01784 | 0.0 | 0.14 Other | | 0.7251 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 40 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 : 613823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613823 -312.41937 -312.41937 170.72757 -279.51534 -21.339035 813.03708 -312.41937 0 613900 -312.42391 -312.42391 0.050575312 -2.6794688 -3.7506108 6.5818055 -312.42391 0 614000 -312.42398 -312.42398 -2.3857873 -0.22953431 -5.4579721 -1.4698555 -312.42398 0 614100 -312.42398 -312.42398 -0.054723009 -0.043563325 -0.29109599 0.17049029 -312.42398 0 614200 -312.42398 -312.42398 -0.02300937 -0.035601008 -0.041005865 0.0075787623 -312.42398 0 614300 -312.42398 -312.42398 -0.0016411866 -0.0026402479 -0.00043372221 -0.0018495898 -312.42398 0 614400 -312.42398 -312.42398 3.4035046e-05 8.8328884e-05 -8.1606053e-06 2.193686e-05 -312.42398 0 614500 -312.42398 -312.42398 -2.5402198e-07 -3.6382275e-07 -2.5733423e-07 -1.4090896e-07 -312.42398 0 614600 -312.42398 -312.42398 -1.2976183e-08 -2.1642256e-08 -2.3217806e-08 5.9315125e-09 -312.42398 0 614700 -312.42398 -312.42398 6.7921834e-09 7.4432472e-09 1.8818552e-09 1.1051448e-08 -312.42398 0 614744 -312.42398 -312.42398 -1.0890121e-09 -2.1367704e-09 -2.4240825e-09 1.2938164e-09 -312.42398 0 Loop time of 15.6512 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.419374009 -312.423982209 -312.423982209 Force two-norm initial, final = 1.08157 4.51652e-12 Force max component initial, final = 0.98775 2.94557e-12 Final line search alpha, max atom move = 1 2.94557e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.098 | 14.098 | 14.098 | 0.0 | 90.07 Neigh | 0.41015 | 0.41015 | 0.41015 | 0.0 | 2.62 Comm | 0.38905 | 0.38905 | 0.38905 | 0.0 | 2.49 Output | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.13 Modify | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 0.01 Other | | 0.7317 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 614744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614744 -312.30929 -312.30929 175.62527 -237.24923 -29.239948 793.36499 -312.30929 0 614800 -312.3134 -312.3134 -59.222007 -38.309709 -132.49837 -6.8579422 -312.3134 0 614900 -312.31354 -312.31354 -1.1739828 -2.3982687 2.3885603 -3.5122399 -312.31354 0 615000 -312.31355 -312.31355 -1.2948148 -3.8390811 1.3623023 -1.4076656 -312.31355 0 615100 -312.31355 -312.31355 -1.217593 -1.9463378 -2.3718274 0.66538605 -312.31355 0 615200 -312.31355 -312.31355 -0.16554974 -0.013329541 -0.44171449 -0.041605192 -312.31355 0 615300 -312.31355 -312.31355 -0.11987546 -0.12409095 -0.22440341 -0.01113202 -312.31355 0 615400 -312.31355 -312.31355 0.0010359294 -0.056284691 0.033469212 0.025923268 -312.31355 0 615500 -312.31355 -312.31355 0.00097980588 0.0009211169 0.0010006724 0.0010176283 -312.31355 0 615600 -312.31355 -312.31355 1.2097129e-05 -7.4493403e-07 5.6546724e-06 3.1381649e-05 -312.31355 0 615700 -312.31355 -312.31355 1.4715996e-08 1.2785506e-08 1.2208789e-08 1.9153693e-08 -312.31355 0 615724 -312.31355 -312.31355 -5.5032957e-08 2.086351e-08 2.7038185e-08 -2.1300057e-07 -312.31355 0 Loop time of 16.5005 on 1 procs for 980 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.309291554 -312.31354932 -312.31354932 Force two-norm initial, final = 1.04039 2.64338e-10 Force max component initial, final = 0.964114 2.58807e-10 Final line search alpha, max atom move = 1 2.58807e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.744 | 14.744 | 14.744 | 0.0 | 89.36 Neigh | 0.39751 | 0.39751 | 0.39751 | 0.0 | 2.41 Comm | 0.27347 | 0.27347 | 0.27347 | 0.0 | 1.66 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.022318 | 0.022318 | 0.022318 | 0.0 | 0.14 Other | | 1.063 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 93 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 : 615724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615724 -312.21297 -312.21297 158.23455 -215.18266 -16.498884 706.38518 -312.21297 0 615800 -312.21618 -312.21618 8.8703549 2.9296903 -0.18751416 23.868889 -312.21618 0 615900 -312.21622 -312.21622 -7.374688 -14.780586 -1.7161288 -5.6273491 -312.21622 0 616000 -312.21622 -312.21622 0.4586171 -4.149275 1.5118479 4.0132784 -312.21622 0 616100 -312.21622 -312.21622 1.7789835 0.46981614 1.132301 3.7348334 -312.21622 0 616200 -312.21622 -312.21622 -0.41025438 -0.42901794 -1.8511432 1.049398 -312.21622 0 616300 -312.21622 -312.21622 0.097342716 0.096130373 0.098731009 0.097166767 -312.21622 0 616400 -312.21622 -312.21622 0.14555517 0.17889391 0.10167477 0.15609684 -312.21622 0 616477 -312.21622 -312.21622 -1.1204104e-05 9.1242988e-05 -0.00011960242 -5.2528784e-06 -312.21622 0 Loop time of 12.9116 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.212970187 -312.216223126 -312.216223126 Force two-norm initial, final = 0.927303 2.03261e-07 Force max component initial, final = 0.858707 1.45426e-07 Final line search alpha, max atom move = 1 1.45426e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.485 | 11.485 | 11.485 | 0.0 | 88.95 Neigh | 0.56019 | 0.56019 | 0.56019 | 0.0 | 4.34 Comm | 0.19315 | 0.19315 | 0.19315 | 0.0 | 1.50 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.01 Other | | 0.6714 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 105 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 : 616477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616477 -312.13186 -312.13186 151.53109 -203.28452 -8.8251074 666.70291 -312.13186 0 616500 -312.13404 -312.13404 -10.975651 -57.643927 -21.840941 46.557915 -312.13404 0 616600 -312.13436 -312.13436 -2.8187298 -2.058433 -5.1168812 -1.2808752 -312.13436 0 616700 -312.13437 -312.13437 -0.10112125 0.13332679 -0.23540325 -0.20128729 -312.13437 0 616800 -312.13437 -312.13437 0.15907654 -0.082464766 0.10675539 0.452939 -312.13437 0 616900 -312.13437 -312.13437 0.099842368 0.254236 0.0094285121 0.035862595 -312.13437 0 617000 -312.13437 -312.13437 0.044737825 0.17222731 -0.1380288 0.10001497 -312.13437 0 617100 -312.13437 -312.13437 0.059002596 0.019915869 0.089436851 0.067655067 -312.13437 0 617200 -312.13437 -312.13437 -0.028663855 0.012160275 -0.090974071 -0.0071777685 -312.13437 0 617292 -312.13437 -312.13437 -0.024080896 -0.021714874 -0.024541888 -0.025985925 -312.13437 0 Loop time of 13.8393 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.131862308 -312.134367157 -312.134367157 Force two-norm initial, final = 0.870424 5.09519e-05 Force max component initial, final = 0.810694 3.15958e-05 Final line search alpha, max atom move = 1 3.15958e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.311 | 12.311 | 12.311 | 0.0 | 88.95 Neigh | 0.47515 | 0.47515 | 0.47515 | 0.0 | 3.43 Comm | 0.27293 | 0.27293 | 0.27293 | 0.0 | 1.97 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.01 Other | | 0.7786 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 97 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 : 617292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617292 -312.06845 -312.06845 114.39433 -104.78832 -32.326015 480.29734 -312.06845 0 617300 -312.06948 -312.06948 -12.238005 -72.649035 213.92919 -177.99417 -312.06948 0 617400 -312.0699 -312.0699 0.4310751 0.69882596 0.38065322 0.21374611 -312.0699 0 617500 -312.0699 -312.0699 -0.089311553 0.31090597 0.1087931 -0.68763372 -312.0699 0 617600 -312.0699 -312.0699 0.032663114 0.015948143 0.012641614 0.069399586 -312.0699 0 617700 -312.0699 -312.0699 -0.013823132 0.0024014209 -0.031295823 -0.012574994 -312.0699 0 617800 -312.0699 -312.0699 -4.1643457e-05 -5.8939916e-05 -9.7860768e-06 -5.6204377e-05 -312.0699 0 617900 -312.0699 -312.0699 -3.6175279e-09 1.3873306e-08 -2.8305058e-08 3.5791687e-09 -312.0699 0 617944 -312.0699 -312.0699 3.1681148e-09 2.4366419e-09 1.0407981e-07 -9.701211e-08 -312.0699 0 Loop time of 10.9853 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.068450777 -312.069904868 -312.069904868 Force two-norm initial, final = 0.618638 1.75704e-10 Force max component initial, final = 0.584186 1.26615e-10 Final line search alpha, max atom move = 1 1.26615e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8149 | 9.8149 | 9.8149 | 0.0 | 89.35 Neigh | 0.39016 | 0.39016 | 0.39016 | 0.0 | 3.55 Comm | 0.21758 | 0.21758 | 0.21758 | 0.0 | 1.98 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.01 Other | | 0.5612 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 617944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617944 -312.0234 -312.0234 75.624835 -94.223843 -1.7040986 322.80245 -312.0234 0 618000 -312.02407 -312.02407 -9.7591922 -35.140192 -10.373861 16.236477 -312.02407 0 618100 -312.02409 -312.02409 0.29239901 1.0042185 -0.049546648 -0.07747487 -312.02409 0 618200 -312.02409 -312.02409 0.48269839 -1.2756524 1.1797225 1.5440251 -312.02409 0 618300 -312.02409 -312.02409 -0.0051707519 0.035916478 0.021342735 -0.072771469 -312.02409 0 618400 -312.02409 -312.02409 -0.0043608628 -0.0048210981 -0.0047652724 -0.0034962178 -312.02409 0 618413 -312.02409 -312.02409 6.314349e-05 -0.00020812809 0.00041232751 -1.4768946e-05 -312.02409 0 Loop time of 7.94199 on 1 procs for 469 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.023401396 -312.024092115 -312.024092115 Force two-norm initial, final = 0.423086 1.79407e-06 Force max component initial, final = 0.392701 5.01662e-07 Final line search alpha, max atom move = 1 5.01662e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0898 | 7.0898 | 7.0898 | 0.0 | 89.27 Neigh | 0.28737 | 0.28737 | 0.28737 | 0.0 | 3.62 Comm | 0.1869 | 0.1869 | 0.1869 | 0.0 | 2.35 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.01 Other | | 0.3768 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618413 -311.99774 -311.99774 8.5503352 -104.27601 -18.753002 148.68001 -311.99774 0 618500 -311.99794 -311.99794 -2.0651207 2.5619761 -9.6296077 0.87226944 -311.99794 0 618600 -311.99795 -311.99795 1.0480338 0.98003449 1.7139231 0.45014367 -311.99795 0 618700 -311.99795 -311.99795 -0.010786043 -0.63486426 0.19135487 0.41115127 -311.99795 0 618800 -311.99795 -311.99795 -0.07924893 0.00067210509 -0.099699029 -0.13871987 -311.99795 0 618890 -311.99795 -311.99795 6.3153901e-05 0.00060328453 -0.00097267667 0.00055885385 -311.99795 0 Loop time of 7.9812 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.997739347 -311.997947081 -311.997947081 Force two-norm initial, final = 0.230157 3.52013e-06 Force max component initial, final = 0.180898 1.18346e-06 Final line search alpha, max atom move = 1 1.18346e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3071 | 7.3071 | 7.3071 | 0.0 | 91.55 Neigh | 0.16542 | 0.16542 | 0.16542 | 0.0 | 2.07 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 1.26 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.017242 | 0.017242 | 0.017242 | 0.0 | 0.22 Other | | 0.3911 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 618890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618890 -311.99187 -311.99187 -58.788219 -124.61224 -23.149864 -28.602549 -311.99187 0 618900 -311.99188 -311.99188 -4.6727661 -12.681723 9.8596747 -11.19625 -311.99188 0 619000 -311.99188 -311.99188 -0.23355319 -0.88296357 -0.10360327 0.28590728 -311.99188 0 619100 -311.99188 -311.99188 -0.098110785 0.25673765 -0.056173379 -0.49489663 -311.99188 0 619200 -311.99188 -311.99188 0.0090761732 0.024572922 0.013850023 -0.011194425 -311.99188 0 619300 -311.99188 -311.99188 -0.00047067823 0.0030927341 0.00013979701 -0.0046445658 -311.99188 0 619352 -311.99188 -311.99188 -3.5968114e-05 -0.00014552284 9.3299279e-05 -5.5680779e-05 -311.99188 0 Loop time of 7.6266 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.991865366 -311.991883353 -311.991883353 Force two-norm initial, final = 0.158715 2.4506e-07 Force max component initial, final = 0.151619 1.77063e-07 Final line search alpha, max atom move = 1 1.77063e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9967 | 6.9967 | 6.9967 | 0.0 | 91.74 Neigh | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.31 Comm | 0.17555 | 0.17555 | 0.17555 | 0.0 | 2.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.01 Other | | 0.4294 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 619352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619352 -312.00613 -312.00613 7.833092 74.047404 39.768299 -90.316427 -312.00613 0 619400 -312.0062 -312.0062 8.5408789 11.860738 4.3372006 9.424698 -312.0062 0 619500 -312.0062 -312.0062 -0.44166894 -2.3443945 0.83103418 0.18835354 -312.0062 0 619600 -312.0062 -312.0062 0.073723046 0.50874868 -0.8523107 0.56473116 -312.0062 0 619700 -312.0062 -312.0062 -0.076495208 0.001307142 -0.096647895 -0.13414487 -312.0062 0 619800 -312.0062 -312.0062 0.013301506 0.0025450109 0.0193018 0.018057706 -312.0062 0 619900 -312.0062 -312.0062 4.3904788e-05 6.7894199e-05 -2.6827563e-05 9.0647727e-05 -312.0062 0 620000 -312.0062 -312.0062 1.4994334e-07 3.1256645e-06 1.0038566e-06 -3.679691e-06 -312.0062 0 620003 -312.0062 -312.0062 -7.2931829e-06 -5.5884815e-07 -1.6525498e-05 -4.7952024e-06 -312.0062 0 Loop time of 10.7349 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.006132844 -312.006199392 -312.006199392 Force two-norm initial, final = 0.153625 2.15288e-08 Force max component initial, final = 0.109882 2.01052e-08 Final line search alpha, max atom move = 1 2.01052e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7675 | 9.7675 | 9.7675 | 0.0 | 90.99 Neigh | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.94 Comm | 0.13345 | 0.13345 | 0.13345 | 0.0 | 1.24 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.20 Other | | 0.7116 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620003 -312.04045 -312.04045 -99.698179 -18.833658 -2.5816731 -277.6792 -312.04045 0 620100 -312.0409 -312.0409 -0.60504745 -5.7739402 -6.4832858 10.442084 -312.0409 0 620200 -312.04092 -312.04092 1.355696 -0.69402895 3.3957759 1.365341 -312.04092 0 620300 -312.04092 -312.04092 -0.43215353 -0.53866585 -0.76450312 0.0067083817 -312.04092 0 620400 -312.04092 -312.04092 -0.97408387 -0.33442297 -1.4312273 -1.1566013 -312.04092 0 620500 -312.04092 -312.04092 -0.010504988 -0.0043410686 -0.018250298 -0.0089235989 -312.04092 0 620600 -312.04092 -312.04092 -0.00021461529 -0.00012265111 -0.0003502102 -0.00017098457 -312.04092 0 620638 -312.04092 -312.04092 0.00012959047 -0.00093949995 -5.0503077e-05 0.0013787744 -312.04092 0 Loop time of 10.9677 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.040449137 -312.040917724 -312.040917724 Force two-norm initial, final = 0.349053 2.05052e-06 Force max component initial, final = 0.337833 1.67742e-06 Final line search alpha, max atom move = 1 1.67742e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5872 | 9.5872 | 9.5872 | 0.0 | 87.41 Neigh | 0.55157 | 0.55157 | 0.55157 | 0.0 | 5.03 Comm | 0.19893 | 0.19893 | 0.19893 | 0.0 | 1.81 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.04201 | 0.04201 | 0.04201 | 0.0 | 0.38 Other | | 0.5878 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 620638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620638 -312.09357 -312.09357 -69.958434 117.8568 35.54787 -363.27997 -312.09357 0 620700 -312.09446 -312.09446 -3.3807 -6.5648246 3.8880763 -7.4653519 -312.09446 0 620800 -312.09448 -312.09448 -0.53666442 -0.81404888 -0.46840603 -0.32753834 -312.09448 0 620900 -312.09449 -312.09449 0.38464695 0.41677262 0.54239 0.19477822 -312.09449 0 621000 -312.09449 -312.09449 -0.060088667 -0.067134901 -0.27285501 0.15972391 -312.09449 0 621100 -312.09449 -312.09449 0.1060067 0.10449808 0.12491794 0.088604082 -312.09449 0 621200 -312.09449 -312.09449 -0.0011336983 -0.0068802431 0.0054116067 -0.0019324586 -312.09449 0 621235 -312.09449 -312.09449 0.00049332116 0.0053215615 0.0089003422 -0.01274194 -312.09449 0 Loop time of 10.1001 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.093572224 -312.094485206 -312.094485206 Force two-norm initial, final = 0.482253 2.00903e-05 Force max component initial, final = 0.441908 1.55004e-05 Final line search alpha, max atom move = 1 1.55004e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0585 | 9.0585 | 9.0585 | 0.0 | 89.69 Neigh | 0.18849 | 0.18849 | 0.18849 | 0.0 | 1.87 Comm | 0.20977 | 0.20977 | 0.20977 | 0.0 | 2.08 Output | 0.020546 | 0.020546 | 0.020546 | 0.0 | 0.20 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.01 Other | | 0.6215 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 52 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 : 621235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621235 -312.16497 -312.16497 -53.309821 195.01945 88.980732 -443.92964 -312.16497 0 621300 -312.16657 -312.16657 36.732637 14.946352 45.939293 49.312265 -312.16657 0 621400 -312.16662 -312.16662 1.5263368 4.1572403 -3.746843 4.1686131 -312.16662 0 621500 -312.16662 -312.16662 -0.20486461 -0.69806714 0.29923631 -0.215763 -312.16662 0 621600 -312.16662 -312.16662 -0.0011473731 0.014222036 -0.018545191 0.00088103589 -312.16662 0 621700 -312.16662 -312.16662 -0.00062706889 -0.00057157292 -0.001175058 -0.00013457579 -312.16662 0 621800 -312.16662 -312.16662 -8.3542151e-06 -7.8456724e-06 -1.1687892e-05 -5.5290809e-06 -312.16662 0 621900 -312.16662 -312.16662 1.5224094e-09 3.9422151e-09 -7.2991623e-09 7.9241756e-09 -312.16662 0 621910 -312.16662 -312.16662 -3.337289e-08 -6.0599243e-08 -9.7653973e-09 -2.9754031e-08 -312.16662 0 Loop time of 11.5413 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.164973149 -312.166619141 -312.166619141 Force two-norm initial, final = 0.619869 8.71626e-11 Force max component initial, final = 0.539933 7.36838e-11 Final line search alpha, max atom move = 1 7.36838e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 88.86 Neigh | 0.28689 | 0.28689 | 0.28689 | 0.0 | 2.49 Comm | 0.30531 | 0.30531 | 0.30531 | 0.0 | 2.65 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.19 Other | | 0.6716 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 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 : 621910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621910 -312.25305 -312.25305 -127.75655 245.6337 -7.6732278 -621.23012 -312.25305 0 622000 -312.25571 -312.25571 32.645034 44.7693 19.952039 33.213762 -312.25571 0 622100 -312.25583 -312.25583 -0.70109947 -1.8020065 -0.15983515 -0.14145674 -312.25583 0 622200 -312.25583 -312.25583 2.0121202 3.7705483 2.3641566 -0.09834447 -312.25583 0 622300 -312.25583 -312.25583 -0.72635317 -1.0722312 1.365686 -2.4725144 -312.25583 0 622400 -312.25583 -312.25583 0.0025468462 0.038208228 0.077524217 -0.10809191 -312.25583 0 622500 -312.25583 -312.25583 0.01512797 0.037507456 0.021407603 -0.013531148 -312.25583 0 622600 -312.25583 -312.25583 0.012820142 0.017009808 0.019453773 0.001996844 -312.25583 0 622700 -312.25583 -312.25583 -4.7017378e-06 -7.7048188e-06 8.6805818e-06 -1.5080976e-05 -312.25583 0 622788 -312.25583 -312.25583 7.4979389e-09 1.0764378e-08 6.9735136e-09 4.7559251e-09 -312.25583 0 Loop time of 15.1335 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.253053385 -312.255833557 -312.255833557 Force two-norm initial, final = 0.836157 2.12288e-11 Force max component initial, final = 0.75546 1.30842e-11 Final line search alpha, max atom move = 1 1.30842e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.38 | 13.38 | 13.38 | 0.0 | 88.41 Neigh | 0.62133 | 0.62133 | 0.62133 | 0.0 | 4.11 Comm | 0.32802 | 0.32802 | 0.32802 | 0.0 | 2.17 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 0.01 Other | | 0.8022 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622788 -312.356 -312.356 -171.91599 246.46403 -20.774253 -741.43775 -312.356 0 622800 -312.35873 -312.35873 -100.31854 -115.05317 -44.304914 -141.59753 -312.35873 0 622900 -312.35958 -312.35958 -6.3399246 -8.9287677 -0.4142182 -9.6767879 -312.35958 0 623000 -312.35963 -312.35963 0.44246786 0.73267819 1.3174003 -0.72267493 -312.35963 0 623100 -312.35963 -312.35963 0.2339148 1.5641457 -0.49922404 -0.36317726 -312.35963 0 623200 -312.35963 -312.35963 0.010756192 0.0034274918 -0.052809477 0.081650562 -312.35963 0 623300 -312.35963 -312.35963 -0.0058196747 -0.0049956309 -0.0049565231 -0.0075068701 -312.35963 0 623346 -312.35963 -312.35963 0.0061998399 0.012602911 0.011423155 -0.0054265461 -312.35963 0 Loop time of 9.71557 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.355999925 -312.35963465 -312.35963465 Force two-norm initial, final = 0.977783 2.19319e-05 Force max component initial, final = 0.901402 1.53142e-05 Final line search alpha, max atom move = 1 1.53142e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4672 | 8.4672 | 8.4672 | 0.0 | 87.15 Neigh | 0.5348 | 0.5348 | 0.5348 | 0.0 | 5.50 Comm | 0.23506 | 0.23506 | 0.23506 | 0.0 | 2.42 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.01 Other | | 0.4771 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623346 -312.46924 -312.46924 -142.02148 272.25922 34.425794 -732.74945 -312.46924 0 623400 -312.47302 -312.47302 28.015288 48.96049 2.9597548 32.125619 -312.47302 0 623500 -312.47323 -312.47323 -5.0465213 -8.985411 8.3325481 -14.486701 -312.47323 0 623600 -312.47325 -312.47325 -2.6626375 -4.6638811 0.29538319 -3.6194145 -312.47325 0 623700 -312.47325 -312.47325 0.23452646 -0.13890543 0.36396671 0.4785181 -312.47325 0 623800 -312.47325 -312.47325 0.051895261 0.20150929 -0.47824782 0.43242432 -312.47325 0 623900 -312.47325 -312.47325 -0.0041657077 0.00065192154 -0.0010083234 -0.012140721 -312.47325 0 624000 -312.47325 -312.47325 0.0053434929 0.0031152039 0.0075813835 0.0053338912 -312.47325 0 624100 -312.47325 -312.47325 -0.0003523782 -0.00019430985 -0.00020441644 -0.00065840831 -312.47325 0 624200 -312.47325 -312.47325 1.3012924e-07 8.9894477e-08 1.3118898e-07 1.6930427e-07 -312.47325 0 624216 -312.47325 -312.47325 -1.1046604e-09 -6.1528744e-10 -1.0077053e-08 7.3783593e-09 -312.47325 0 Loop time of 15.0192 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.469239594 -312.473252471 -312.473252471 Force two-norm initial, final = 0.983264 2.79313e-11 Force max component initial, final = 0.89058 1.22453e-11 Final line search alpha, max atom move = 1 1.22453e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.286 | 13.286 | 13.286 | 0.0 | 88.46 Neigh | 0.68115 | 0.68115 | 0.68115 | 0.0 | 4.54 Comm | 0.258 | 0.258 | 0.258 | 0.0 | 1.72 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.14 Modify | 0.018033 | 0.018033 | 0.018033 | 0.0 | 0.12 Other | | 0.7555 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 624216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624216 -312.5878 -312.5878 -159.79598 257.19279 26.60332 -763.18405 -312.5878 0 624300 -312.59214 -312.59214 -2.0847618 -8.8162221 -16.016688 18.578625 -312.59214 0 624400 -312.59228 -312.59228 1.2039829 2.838493 -1.9621397 2.7355955 -312.59228 0 624500 -312.59229 -312.59229 1.0083109 0.22130777 2.0870114 0.71661341 -312.59229 0 624600 -312.59229 -312.59229 0.098067273 0.14034863 0.11462018 0.039233011 -312.59229 0 624700 -312.59229 -312.59229 0.15989595 0.089996324 0.13743546 0.25225608 -312.59229 0 624800 -312.59229 -312.59229 -0.038864474 -0.0078880771 0.029748287 -0.13845363 -312.59229 0 624900 -312.59229 -312.59229 -0.030150096 -0.028145417 -0.052785078 -0.0095197945 -312.59229 0 625000 -312.59229 -312.59229 0.00010707634 0.0010738056 -0.0023886162 0.0016360395 -312.59229 0 625025 -312.59229 -312.59229 -9.8654472e-05 0.0008414866 0.0013449171 -0.0024823671 -312.59229 0 Loop time of 13.9361 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.58779523 -312.592287067 -312.592287067 Force two-norm initial, final = 1.0139 3.59259e-06 Force max component initial, final = 0.927339 3.01685e-06 Final line search alpha, max atom move = 1 3.01685e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.313 | 12.313 | 12.313 | 0.0 | 88.36 Neigh | 0.6227 | 0.6227 | 0.6227 | 0.0 | 4.47 Comm | 0.2615 | 0.2615 | 0.2615 | 0.0 | 1.88 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.01 Other | | 0.7366 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 117 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 : 625025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625025 -312.7071 -312.7071 -158.40177 233.87497 45.817135 -754.89741 -312.7071 0 625100 -312.71143 -312.71143 -23.225371 -10.978946 4.2609902 -62.958157 -312.71143 0 625200 -312.71162 -312.71162 12.010935 12.700303 19.504791 3.8277096 -312.71162 0 625300 -312.71164 -312.71164 0.27119123 -0.19332836 -1.8682893 2.8751913 -312.71164 0 625400 -312.71164 -312.71164 -0.25554731 -0.21899414 -0.27995235 -0.26769543 -312.71164 0 625500 -312.71164 -312.71164 -0.29383556 -0.75863349 -0.23294887 0.11007567 -312.71164 0 625600 -312.71164 -312.71164 -0.11861736 -0.15752466 -0.11328338 -0.085044029 -312.71164 0 625700 -312.71164 -312.71164 -0.124284 -0.26577454 -0.091199134 -0.015878317 -312.71164 0 625800 -312.71164 -312.71164 -0.076169442 -0.20086845 0.082235924 -0.1098758 -312.71164 0 625900 -312.71164 -312.71164 -0.12320345 -0.13888612 -0.020718069 -0.21000617 -312.71164 0 626000 -312.71164 -312.71164 -0.079711047 -0.012699556 -0.16024974 -0.066183848 -312.71164 0 626100 -312.71164 -312.71164 -0.00054483771 0.010196888 -0.0085293859 -0.0033020155 -312.71164 0 626200 -312.71164 -312.71164 -5.7964835e-07 -9.5460451e-06 -4.9549933e-06 1.2762093e-05 -312.71164 0 626300 -312.71164 -312.71164 -1.0728398e-06 1.5556633e-06 -3.8610448e-06 -9.1313801e-07 -312.71164 0 626313 -312.71164 -312.71164 -1.2979978e-06 -2.3422862e-06 -3.6286776e-07 -1.1888395e-06 -312.71164 0 Loop time of 21.9742 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.707103353 -312.711641974 -312.711641974 Force two-norm initial, final = 0.997163 3.25649e-09 Force max component initial, final = 0.917023 2.84389e-09 Final line search alpha, max atom move = 1 2.84389e-09 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.38 | 19.38 | 19.38 | 0.0 | 88.20 Neigh | 0.79665 | 0.79665 | 0.79665 | 0.0 | 3.63 Comm | 0.57132 | 0.57132 | 0.57132 | 0.0 | 2.60 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0025654 | 0.0025654 | 0.0025654 | 0.0 | 0.01 Other | | 1.223 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 159 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626313 -312.82036 -312.82036 -162.06801 171.95131 75.909154 -734.0645 -312.82036 0 626400 -312.82455 -312.82455 -9.3022333 -6.8885392 -11.713294 -9.304867 -312.82455 0 626500 -312.82462 -312.82462 0.093090297 0.03810668 1.8660147 -1.6248505 -312.82462 0 626600 -312.82462 -312.82462 -0.65978848 0.84310536 -0.34920098 -2.4732698 -312.82462 0 626700 -312.82462 -312.82462 0.052431474 0.051771527 0.062023891 0.043499006 -312.82462 0 626800 -312.82462 -312.82462 0.0045035612 0.0015966294 0.0043543466 0.0075597076 -312.82462 0 626900 -312.82462 -312.82462 9.2187168e-05 0.00010569084 -8.7308989e-06 0.00017960156 -312.82462 0 627000 -312.82462 -312.82462 4.3179646e-06 -7.3407845e-08 2.5803634e-06 1.0446938e-05 -312.82462 0 627005 -312.82462 -312.82462 -6.2004136e-05 -5.4292471e-05 -7.0645726e-05 -6.1074212e-05 -312.82462 0 Loop time of 11.8195 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.820357197 -312.824617742 -312.824617742 Force two-norm initial, final = 0.954113 1.31514e-07 Force max component initial, final = 0.891485 8.57746e-08 Final line search alpha, max atom move = 1 8.57746e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 87.79 Neigh | 0.53797 | 0.53797 | 0.53797 | 0.0 | 4.55 Comm | 0.23831 | 0.23831 | 0.23831 | 0.0 | 2.02 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.062506 | 0.062506 | 0.062506 | 0.0 | 0.53 Other | | 0.6045 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 627005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627005 -312.9217 -312.9217 -186.76876 89.667551 102.09436 -752.0682 -312.9217 0 627100 -312.92555 -312.92555 4.7077201 0.6208589 4.4191355 9.083166 -312.92555 0 627200 -312.92556 -312.92556 -0.15230944 -1.6330452 0.2139432 0.96217368 -312.92556 0 627300 -312.92556 -312.92556 0.79086507 0.45840362 0.88897734 1.0252142 -312.92556 0 627400 -312.92556 -312.92556 0.094176393 0.18655399 -0.1552924 0.25126759 -312.92556 0 627500 -312.92556 -312.92556 0.10899622 0.12295694 0.14720852 0.056823213 -312.92556 0 627600 -312.92556 -312.92556 0.046289784 0.069209078 0.079605363 -0.0099450894 -312.92556 0 627622 -312.92556 -312.92556 -0.046298536 -0.068534554 -0.064502768 -0.0058582845 -312.92556 0 Loop time of 10.6303 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.921704544 -312.92556426 -312.92556426 Force two-norm initial, final = 0.955746 0.000115692 Force max component initial, final = 0.913118 8.31749e-05 Final line search alpha, max atom move = 1 8.31749e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2207 | 9.2207 | 9.2207 | 0.0 | 86.74 Neigh | 0.45844 | 0.45844 | 0.45844 | 0.0 | 4.31 Comm | 0.29463 | 0.29463 | 0.29463 | 0.0 | 2.77 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.01 Other | | 0.655 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 82 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 : 627622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627622 -313.00583 -313.00583 -139.02251 14.236852 142.92411 -574.22851 -313.00583 0 627700 -313.00827 -313.00827 -22.910814 12.527117 -56.714963 -24.544596 -313.00827 0 627800 -313.00839 -313.00839 3.7477653 13.526578 5.1649456 -7.448228 -313.00839 0 627900 -313.0084 -313.0084 1.8344613 2.1730276 -2.1481491 5.4785054 -313.0084 0 628000 -313.0084 -313.0084 0.052872873 -0.022707114 0.069251393 0.11207434 -313.0084 0 628100 -313.0084 -313.0084 0.24683872 0.20381429 0.25394447 0.28275741 -313.0084 0 628200 -313.0084 -313.0084 0.25092008 0.17844784 0.14232387 0.43198854 -313.0084 0 628300 -313.0084 -313.0084 0.19968529 0.11181996 0.19345128 0.29378461 -313.0084 0 628400 -313.0084 -313.0084 -0.016669902 -0.086674633 0.0088393218 0.027825605 -313.0084 0 628500 -313.0084 -313.0084 -0.0005897909 -0.0013059319 0.0018940279 -0.0023574687 -313.0084 0 628563 -313.0084 -313.0084 7.2835062e-05 -2.9744153e-05 0.00017486783 7.3381509e-05 -313.0084 0 Loop time of 16.1842 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.005834437 -313.008402809 -313.008402809 Force two-norm initial, final = 0.742628 7.07159e-07 Force max component initial, final = 0.696989 2.12183e-07 Final line search alpha, max atom move = 1 2.12183e-07 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.199 | 14.199 | 14.199 | 0.0 | 87.73 Neigh | 0.72609 | 0.72609 | 0.72609 | 0.0 | 4.49 Comm | 0.44949 | 0.44949 | 0.44949 | 0.0 | 2.78 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.01 Other | | 0.8075 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 628563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628563 -313.06543 -313.06543 -69.483045 -40.951162 186.70496 -354.20294 -313.06543 0 628600 -313.06659 -313.06659 26.115719 23.177916 58.886951 -3.7177085 -313.06659 0 628700 -313.0668 -313.0668 -6.1020196 -6.4665106 -1.9529923 -9.8865558 -313.0668 0 628800 -313.06681 -313.06681 -0.39579601 3.3559169 -0.49512504 -4.0481799 -313.06681 0 628900 -313.06682 -313.06682 0.79586749 3.0326205 1.0474557 -1.6924737 -313.06682 0 629000 -313.06682 -313.06682 0.43448133 0.67037759 0.18827016 0.44479623 -313.06682 0 629100 -313.06682 -313.06682 0.20542015 0.24073628 0.23077029 0.14475389 -313.06682 0 629200 -313.06682 -313.06682 0.0024049394 -0.012955234 0.036089639 -0.015919586 -313.06682 0 629300 -313.06682 -313.06682 3.1058938e-07 4.4788035e-07 8.9524163e-08 3.9436362e-07 -313.06682 0 629400 -313.06682 -313.06682 -3.8138528e-09 -8.0682652e-09 -1.8509695e-09 -1.5223237e-09 -313.06682 0 629442 -313.06682 -313.06682 -8.3524843e-10 3.8546529e-10 -3.0866134e-09 1.954028e-10 -313.06682 0 Loop time of 14.8386 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.065427288 -313.066816125 -313.066816125 Force two-norm initial, final = 0.505389 5.36414e-12 Force max component initial, final = 0.429831 3.74431e-12 Final line search alpha, max atom move = 1 3.74431e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.035 | 13.035 | 13.035 | 0.0 | 87.85 Neigh | 0.4337 | 0.4337 | 0.4337 | 0.0 | 2.92 Comm | 0.24768 | 0.24768 | 0.24768 | 0.0 | 1.67 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.12 Other | | 1.104 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 629442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629442 -313.09697 -313.09697 -9.190279 -123.23957 254.44953 -158.7808 -313.09697 0 629500 -313.09742 -313.09742 4.307199 12.394923 4.9876563 -4.4609817 -313.09742 0 629600 -313.09745 -313.09745 -0.38961065 0.4089677 0.55804758 -2.1358472 -313.09745 0 629700 -313.09746 -313.09746 0.7190837 1.2909082 0.11608262 0.75026032 -313.09746 0 629800 -313.09746 -313.09746 0.43838326 0.54387275 1.0294531 -0.25817609 -313.09746 0 629900 -313.09746 -313.09746 -0.0094978209 -0.015301317 -0.030593308 0.017401162 -313.09746 0 629915 -313.09746 -313.09746 0.0018755164 0.0018093146 0.0021675252 0.0016497095 -313.09746 0 Loop time of 8.08438 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.096972019 -313.097460299 -313.097460299 Force two-norm initial, final = 0.399447 4.99944e-06 Force max component initial, final = 0.308714 2.62902e-06 Final line search alpha, max atom move = 1 2.62902e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2343 | 7.2343 | 7.2343 | 0.0 | 89.48 Neigh | 0.27156 | 0.27156 | 0.27156 | 0.0 | 3.36 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 1.25 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.01 Other | | 0.4762 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 629915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629915 -313.10016 -313.10016 -15.758453 -224.85196 268.60121 -91.024614 -313.10016 0 630000 -313.10029 -313.10029 2.0310522 4.6362988 0.29444442 1.1624134 -313.10029 0 630100 -313.1003 -313.1003 -1.3340422 -1.9865192 -3.3335445 1.3179373 -313.1003 0 630200 -313.1003 -313.1003 -2.2861949 -1.5557897 -0.88826892 -4.4145261 -313.1003 0 630300 -313.1003 -313.1003 -0.049693827 0.054933465 0.22694207 -0.43095702 -313.1003 0 630400 -313.1003 -313.1003 0.0022229642 0.0016634667 0.0016909493 0.0033144765 -313.1003 0 630434 -313.1003 -313.1003 -0.00028842638 -0.00020613766 0.00025073934 -0.00090988082 -313.1003 0 Loop time of 8.87074 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.100162745 -313.100303335 -313.100303335 Force two-norm initial, final = 0.439581 1.42263e-06 Force max component initial, final = 0.325861 1.10389e-06 Final line search alpha, max atom move = 1 1.10389e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8875 | 7.8875 | 7.8875 | 0.0 | 88.92 Neigh | 0.29246 | 0.29246 | 0.29246 | 0.0 | 3.30 Comm | 0.12859 | 0.12859 | 0.12859 | 0.0 | 1.45 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.01 Other | | 0.5609 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 50 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 : 630434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630434 -313.07806 -313.07806 28.655461 -291.98352 248.50932 129.44059 -313.07806 0 630500 -313.07829 -313.07829 1.5091669 4.7878511 -0.54650859 0.28615828 -313.07829 0 630600 -313.0783 -313.0783 -4.1097593 -3.7889087 -4.0233074 -4.5170617 -313.0783 0 630700 -313.0783 -313.0783 0.10030575 0.16511981 0.1117206 0.024076828 -313.0783 0 630800 -313.0783 -313.0783 0.00045461033 -0.047842539 -0.035677461 0.084883832 -313.0783 0 630854 -313.0783 -313.0783 0.0010235011 -0.0017474965 0.0080554579 -0.0032374582 -313.0783 0 Loop time of 7.06776 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.078057064 -313.078299772 -313.078299772 Force two-norm initial, final = 0.493298 1.08034e-05 Force max component initial, final = 0.354221 9.77041e-06 Final line search alpha, max atom move = 1 9.77041e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4571 | 6.4571 | 6.4571 | 0.0 | 91.36 Neigh | 0.14688 | 0.14688 | 0.14688 | 0.0 | 2.08 Comm | 0.14215 | 0.14215 | 0.14215 | 0.0 | 2.01 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.01 Other | | 0.3206 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 630854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630854 -313.03726 -313.03726 51.476276 -300.39706 206.67171 248.15418 -313.03726 0 630900 -313.03782 -313.03782 0.052451553 -18.165309 12.185508 6.1371548 -313.03782 0 631000 -313.03784 -313.03784 0.53995154 2.4143376 -0.016140734 -0.77834229 -313.03784 0 631100 -313.03784 -313.03784 -0.013609284 -0.07380371 0.39664423 -0.36366837 -313.03784 0 631200 -313.03784 -313.03784 -0.18494732 -0.1535441 -0.18335009 -0.21794776 -313.03784 0 631300 -313.03784 -313.03784 -0.10733414 -0.14877305 -0.12578409 -0.047445269 -313.03784 0 631400 -313.03784 -313.03784 -0.05981956 -0.099703214 -0.082918457 0.0031629902 -313.03784 0 631500 -313.03784 -313.03784 -0.04620111 -0.064914897 -0.082853394 0.0091649598 -313.03784 0 631600 -313.03784 -313.03784 -0.0032403244 -0.0052421298 -0.0041200345 -0.00035880901 -313.03784 0 631697 -313.03784 -313.03784 -0.00031478784 0.00034452073 7.9969973e-05 -0.0013688542 -313.03784 0 Loop time of 14.0931 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.037258743 -313.037844952 -313.037844952 Force two-norm initial, final = 0.542434 3.03568e-06 Force max component initial, final = 0.364442 1.66054e-06 Final line search alpha, max atom move = 1 1.66054e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 89.62 Neigh | 0.29976 | 0.29976 | 0.29976 | 0.0 | 2.13 Comm | 0.26353 | 0.26353 | 0.26353 | 0.0 | 1.87 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.01 Other | | 0.8977 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631697 -312.9861 -312.9861 117.12031 -324.33045 221.0449 454.64648 -312.9861 0 631700 -312.98635 -312.98635 -60.194291 98.481794 -219.04424 -60.020424 -312.98635 0 631800 -312.98765 -312.98765 -2.0228236 -5.6858375 3.7442056 -4.1268388 -312.98765 0 631900 -312.98767 -312.98767 -0.62515789 -0.38304136 0.050220365 -1.5426527 -312.98767 0 632000 -312.98767 -312.98767 -0.52134102 0.20587039 -1.2521452 -0.51774822 -312.98767 0 632100 -312.98768 -312.98768 0.044984428 0.16869665 -0.14898093 0.11523756 -312.98768 0 632200 -312.98768 -312.98768 0.0013566688 -0.014150749 0.0025784725 0.015642283 -312.98768 0 632300 -312.98768 -312.98768 5.607243e-05 -0.00037822173 0.00010901298 0.00043742604 -312.98768 0 632400 -312.98768 -312.98768 -5.0364789e-06 -1.3252704e-05 -1.0064324e-05 8.2075912e-06 -312.98768 0 632415 -312.98768 -312.98768 3.5775234e-07 7.5078482e-07 3.0376816e-06 -2.7152094e-06 -312.98768 0 Loop time of 12.1344 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.986098314 -312.9876751 -312.9876751 Force two-norm initial, final = 0.738627 7.58459e-08 Force max component initial, final = 0.551617 2.35027e-08 Final line search alpha, max atom move = 1 2.35027e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.782 | 10.782 | 10.782 | 0.0 | 88.86 Neigh | 0.4558 | 0.4558 | 0.4558 | 0.0 | 3.76 Comm | 0.25424 | 0.25424 | 0.25424 | 0.0 | 2.10 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.01 Other | | 0.6406 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632415 -312.93222 -312.93222 134.68521 -290.60263 216.58514 478.07311 -312.93222 0 632500 -312.9336 -312.9336 -1.4456771 -1.0973316 -0.88986416 -2.3498355 -312.9336 0 632600 -312.93362 -312.93362 -6.6508415 -9.787844 -4.7433573 -5.4213232 -312.93362 0 632700 -312.93363 -312.93363 0.21097193 0.2036595 0.36245424 0.066802061 -312.93363 0 632800 -312.93363 -312.93363 0.0021321048 0.014517004 0.017482726 -0.025603415 -312.93363 0 632900 -312.93363 -312.93363 -0.00086506706 0.00085204887 -0.00097035903 -0.002476891 -312.93363 0 633000 -312.93363 -312.93363 -9.6900408e-06 0.00016487668 -0.00021302694 1.9080138e-05 -312.93363 0 633100 -312.93363 -312.93363 4.7729297e-06 1.4183512e-05 1.6240116e-05 -1.610484e-05 -312.93363 0 633153 -312.93363 -312.93363 2.4325859e-07 2.1174079e-07 2.5591121e-07 2.6212378e-07 -312.93363 0 Loop time of 12.4299 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.932219692 -312.933625147 -312.933625147 Force two-norm initial, final = 0.740068 7.06461e-10 Force max component initial, final = 0.580185 3.18077e-10 Final line search alpha, max atom move = 1 3.18077e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 87.61 Neigh | 0.3975 | 0.3975 | 0.3975 | 0.0 | 3.20 Comm | 0.42251 | 0.42251 | 0.42251 | 0.0 | 3.40 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.18 Other | | 0.6974 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 633153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633153 -312.87995 -312.87995 118.9733 -209.5476 189.47775 376.98975 -312.87995 0 633200 -312.88102 -312.88102 4.1485921 19.498788 -14.539861 7.4868499 -312.88102 0 633300 -312.88108 -312.88108 0.28277409 0.23610588 0.45716844 0.15504795 -312.88108 0 633400 -312.88108 -312.88108 -0.25160384 -0.3228268 -0.75628802 0.32430331 -312.88108 0 633500 -312.88108 -312.88108 0.21313511 0.45915463 0.27909654 -0.098845834 -312.88108 0 633600 -312.88108 -312.88108 0.0080582271 0.032019489 0.013496828 -0.021341636 -312.88108 0 633700 -312.88108 -312.88108 -6.2409763e-05 -2.8378316e-05 4.6113849e-05 -0.00020496482 -312.88108 0 633800 -312.88108 -312.88108 -6.6214431e-05 -5.7068146e-05 1.0174454e-05 -0.0001517496 -312.88108 0 633900 -312.88108 -312.88108 7.3839702e-08 -1.6951115e-06 7.1331179e-07 1.2033188e-06 -312.88108 0 633946 -312.88108 -312.88108 -3.3075016e-09 1.2427479e-08 -3.9656797e-09 -1.8384304e-08 -312.88108 0 Loop time of 13.3079 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.879953436 -312.881081287 -312.881081287 Force two-norm initial, final = 0.586079 4.49156e-11 Force max component initial, final = 0.457596 2.23139e-11 Final line search alpha, max atom move = 1 2.23139e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.94 | 11.94 | 11.94 | 0.0 | 89.72 Neigh | 0.35798 | 0.35798 | 0.35798 | 0.0 | 2.69 Comm | 0.28204 | 0.28204 | 0.28204 | 0.0 | 2.12 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.01 Other | | 0.7262 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 633946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633946 -312.83499 -312.83499 54.864649 -316.28146 147.10354 333.77186 -312.83499 0 634000 -312.83579 -312.83579 -1.7998674 -0.57536387 -3.9092091 -0.91502912 -312.83579 0 634100 -312.83581 -312.83581 0.16161023 -0.3040548 0.22688122 0.56200426 -312.83581 0 634200 -312.83581 -312.83581 -0.82924645 -0.53248842 0.17606604 -2.131317 -312.83581 0 634300 -312.83581 -312.83581 -0.00067094128 -0.0024313413 0.0026413287 -0.0022228112 -312.83581 0 634400 -312.83581 -312.83581 -0.00014354505 0.000344253 -0.00077174444 -3.143704e-06 -312.83581 0 634500 -312.83581 -312.83581 -4.6132478e-08 5.6113938e-07 -8.8245919e-08 -6.112909e-07 -312.83581 0 634572 -312.83581 -312.83581 -2.8549586e-08 -9.7525204e-08 -9.6020702e-08 1.0789715e-07 -312.83581 0 Loop time of 10.5483 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.834991334 -312.835811074 -312.835811074 Force two-norm initial, final = 0.596384 4.72387e-10 Force max component initial, final = 0.405213 1.30975e-10 Final line search alpha, max atom move = 1 1.30975e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5797 | 9.5797 | 9.5797 | 0.0 | 90.82 Neigh | 0.20617 | 0.20617 | 0.20617 | 0.0 | 1.95 Comm | 0.14986 | 0.14986 | 0.14986 | 0.0 | 1.42 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.01 Other | | 0.6111 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 634572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634572 -312.79968 -312.79968 56.23824 -247.06561 111.40315 304.37718 -312.79968 0 634600 -312.8002 -312.8002 1.9759341 15.163358 8.9908851 -18.22644 -312.8002 0 634700 -312.80026 -312.80026 4.717414 10.513989 1.440939 2.1973145 -312.80026 0 634800 -312.80027 -312.80027 -1.4616335 -3.071422 -2.1596339 0.84615553 -312.80027 0 634900 -312.80027 -312.80027 -1.9760268 -0.096664074 -2.6362853 -3.1951309 -312.80027 0 635000 -312.80027 -312.80027 0.27881263 0.0097659963 0.22248045 0.60419143 -312.80027 0 635100 -312.80027 -312.80027 -0.001984084 -0.0054421494 -0.0063857424 0.0058756398 -312.80027 0 635200 -312.80027 -312.80027 0.0072781202 0.014915807 -0.0066646996 0.013583253 -312.80027 0 635300 -312.80027 -312.80027 1.1196774e-05 0.00090904468 -0.00051466383 -0.00036079052 -312.80027 0 635400 -312.80027 -312.80027 1.6484378e-08 9.3486642e-08 8.4923866e-09 -5.2525895e-08 -312.80027 0 635482 -312.80027 -312.80027 -8.2473535e-09 -1.67899e-08 -2.1031538e-10 -7.7418452e-09 -312.80027 0 Loop time of 15.4322 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.799676564 -312.800269108 -312.800269108 Force two-norm initial, final = 0.502606 3.76387e-11 Force max component initial, final = 0.369557 2.03912e-11 Final line search alpha, max atom move = 1 2.03912e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.884 | 13.884 | 13.884 | 0.0 | 89.97 Neigh | 0.36337 | 0.36337 | 0.36337 | 0.0 | 2.35 Comm | 0.27325 | 0.27325 | 0.27325 | 0.0 | 1.77 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.14 Other | | 0.8889 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 76 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 : 635482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635482 -312.77652 -312.77652 27.817872 -139.44102 70.452604 152.44203 -312.77652 0 635500 -312.77672 -312.77672 0.60735949 -2.1054165 -0.9783873 4.9058823 -312.77672 0 635600 -312.77674 -312.77674 0.30848687 0.50273402 0.59576327 -0.17303668 -312.77674 0 635700 -312.77674 -312.77674 -0.035510045 0.028785576 0.13971036 -0.27502607 -312.77674 0 635800 -312.77674 -312.77674 -0.025337919 -0.11779968 -0.085613193 0.12739912 -312.77674 0 635900 -312.77674 -312.77674 0.00015938044 -0.0097153794 0.019031454 -0.0088379332 -312.77674 0 636000 -312.77674 -312.77674 9.5725986e-05 0.00010041574 0.00015727068 2.9491533e-05 -312.77674 0 636100 -312.77674 -312.77674 1.4871824e-06 2.6764726e-06 3.3941988e-07 1.4456548e-06 -312.77674 0 636200 -312.77674 -312.77674 9.5706676e-09 3.3628767e-08 -2.6893397e-08 2.1976633e-08 -312.77674 0 636300 -312.77674 -312.77674 1.4171985e-08 6.8936581e-09 3.8251072e-08 -2.6287749e-09 -312.77674 0 636359 -312.77674 -312.77674 -6.5363851e-09 2.462791e-08 2.6814544e-10 -4.4505211e-08 -312.77674 0 Loop time of 14.5541 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.776524709 -312.776736431 -312.776736431 Force two-norm initial, final = 0.271357 6.78253e-11 Force max component initial, final = 0.185102 5.40375e-11 Final line search alpha, max atom move = 1 5.40375e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.38 | 13.38 | 13.38 | 0.0 | 91.93 Neigh | 0.098433 | 0.098433 | 0.098433 | 0.0 | 0.68 Comm | 0.22303 | 0.22303 | 0.22303 | 0.0 | 1.53 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.01 Other | | 0.8505 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636359 -312.76641 -312.76641 25.305415 -23.74951 30.726664 68.93909 -312.76641 0 636400 -312.76646 -312.76646 -0.91433122 -1.8399307 -0.61783077 -0.28523219 -312.76646 0 636500 -312.76646 -312.76646 -0.76990382 -0.92666466 -1.017643 -0.36540384 -312.76646 0 636600 -312.76646 -312.76646 -0.8083166 -0.53625478 -1.0090367 -0.87965829 -312.76646 0 636700 -312.76646 -312.76646 0.061144587 0.41304215 0.061223079 -0.29083147 -312.76646 0 636800 -312.76646 -312.76646 -0.00017934991 0.00073102633 0.00025394925 -0.0015230253 -312.76646 0 636900 -312.76646 -312.76646 -4.7117208e-05 -1.0686242e-05 -0.00010793127 -2.2734107e-05 -312.76646 0 636955 -312.76646 -312.76646 1.0833371e-07 -4.8671637e-07 -3.6219217e-07 1.1739097e-06 -312.76646 0 Loop time of 9.91858 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.766410577 -312.766457373 -312.766457373 Force two-norm initial, final = 0.100135 4.33455e-09 Force max component initial, final = 0.0837124 1.42547e-09 Final line search alpha, max atom move = 1 1.42547e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9663 | 8.9663 | 8.9663 | 0.0 | 90.40 Neigh | 0.031171 | 0.031171 | 0.031171 | 0.0 | 0.31 Comm | 0.1709 | 0.1709 | 0.1709 | 0.0 | 1.72 Output | 0.016562 | 0.016562 | 0.016562 | 0.0 | 0.17 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.01 Other | | 0.7324 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 636955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636955 -312.77095 -312.77095 -6.7344145 16.760688 -9.4891725 -27.474759 -312.77095 0 637000 -312.77096 -312.77096 -1.9796631 0.33864724 -3.5843962 -2.6932403 -312.77096 0 637100 -312.77096 -312.77096 0.92699476 1.5634236 0.20827867 1.009282 -312.77096 0 637200 -312.77097 -312.77097 0.77764667 0.28686144 0.59354063 1.4525379 -312.77097 0 637300 -312.77097 -312.77097 0.11062903 0.12062374 0.28006508 -0.068801734 -312.77097 0 637377 -312.77097 -312.77097 -0.006156996 -0.0083594946 -0.0039570897 -0.0061544036 -312.77097 0 Loop time of 7.03113 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.770952032 -312.770965159 -312.770965159 Force two-norm initial, final = 0.0431611 1.98786e-05 Force max component initial, final = 0.0333637 1.0151e-05 Final line search alpha, max atom move = 1 1.0151e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4014 | 6.4014 | 6.4014 | 0.0 | 91.04 Neigh | 0.027353 | 0.027353 | 0.027353 | 0.0 | 0.39 Comm | 0.12083 | 0.12083 | 0.12083 | 0.0 | 1.72 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.01 Other | | 0.4806 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637377 -312.7902 -312.7902 -65.80904 14.194639 -57.835173 -153.78659 -312.7902 0 637400 -312.79034 -312.79034 -4.3479259 -2.982871 -9.4749671 -0.58593955 -312.79034 0 637500 -312.79036 -312.79036 0.81454516 2.7794896 -0.042353498 -0.29350066 -312.79036 0 637600 -312.79036 -312.79036 0.097493972 -0.35816351 -0.74061829 1.3912637 -312.79036 0 637700 -312.79036 -312.79036 0.37823603 -0.0054982043 0.61685945 0.52334683 -312.79036 0 637759 -312.79036 -312.79036 -0.0040080067 -0.018277058 -0.03085223 0.037105268 -312.79036 0 Loop time of 6.4845 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.790196276 -312.790356766 -312.790356766 Force two-norm initial, final = 0.20546 8.22213e-05 Force max component initial, final = 0.186747 4.50575e-05 Final line search alpha, max atom move = 1 4.50575e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9315 | 5.9315 | 5.9315 | 0.0 | 91.47 Neigh | 0.23101 | 0.23101 | 0.23101 | 0.0 | 3.56 Comm | 0.12048 | 0.12048 | 0.12048 | 0.0 | 1.86 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.2006 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 637759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637759 -312.82273 -312.82273 -95.495745 124.97623 -146.84385 -264.61962 -312.82273 0 637800 -312.82316 -312.82316 -8.6819209 -7.9040853 -11.262221 -6.8794564 -312.82316 0 637900 -312.82319 -312.82319 -0.55278915 -1.4834657 1.4171192 -1.592021 -312.82319 0 638000 -312.82319 -312.82319 -0.12312186 -0.3107854 -0.11422655 0.055646375 -312.82319 0 638100 -312.82319 -312.82319 -0.016978406 -0.017260876 -3.2537739e-05 -0.033641803 -312.82319 0 638109 -312.82319 -312.82319 0.02170187 0.025115432 0.015731348 0.024258829 -312.82319 0 Loop time of 5.9623 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.822728227 -312.823185505 -312.823185505 Force two-norm initial, final = 0.404862 5.19206e-05 Force max component initial, final = 0.321305 3.04876e-05 Final line search alpha, max atom move = 1 3.04876e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3503 | 5.3503 | 5.3503 | 0.0 | 89.74 Neigh | 0.18263 | 0.18263 | 0.18263 | 0.0 | 3.06 Comm | 0.13532 | 0.13532 | 0.13532 | 0.0 | 2.27 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.01 Other | | 0.2931 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 638109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638109 -312.86638 -312.86638 -81.539722 235.27188 -176.25137 -303.63967 -312.86638 0 638200 -312.86706 -312.86706 -22.526066 -21.233875 -47.2594 0.91507733 -312.86706 0 638300 -312.86708 -312.86708 -3.0444721 -4.2047584 -1.2080358 -3.7206221 -312.86708 0 638400 -312.86708 -312.86708 1.1553538 0.91356698 1.1245873 1.4279072 -312.86708 0 638500 -312.86708 -312.86708 -0.22884297 0.33526761 -0.45751287 -0.56428364 -312.86708 0 638600 -312.86708 -312.86708 -0.14222748 0.035040936 -0.13966135 -0.32206202 -312.86708 0 638700 -312.86708 -312.86708 -0.01230388 -0.011939695 -0.028552273 0.0035803288 -312.86708 0 638800 -312.86708 -312.86708 -0.0012471091 -0.0011863051 -0.0041141632 0.001559141 -312.86708 0 638900 -312.86708 -312.86708 1.9740816e-07 3.7703106e-07 3.6174855e-08 1.7901857e-07 -312.86708 0 Loop time of 13.3314 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.866377178 -312.867082506 -312.867082506 Force two-norm initial, final = 0.522448 5.37584e-10 Force max component initial, final = 0.368633 4.5758e-10 Final line search alpha, max atom move = 1 4.5758e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.682 | 11.682 | 11.682 | 0.0 | 87.63 Neigh | 0.47819 | 0.47819 | 0.47819 | 0.0 | 3.59 Comm | 0.24585 | 0.24585 | 0.24585 | 0.0 | 1.84 Output | 0.020603 | 0.020603 | 0.020603 | 0.0 | 0.15 Modify | 0.042354 | 0.042354 | 0.042354 | 0.0 | 0.32 Other | | 0.8619 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 67 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 : 638900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638900 -312.91747 -312.91747 -76.033376 260.25304 -164.56711 -323.78605 -312.91747 0 639000 -312.91835 -312.91835 -5.6169963 -12.153084 -0.60335959 -4.0945455 -312.91835 0 639100 -312.91836 -312.91836 -2.0345171 -4.3789398 2.1913001 -3.9159116 -312.91836 0 639200 -312.91837 -312.91837 0.92937932 -0.089955486 2.2457951 0.63229832 -312.91837 0 639300 -312.91837 -312.91837 0.061013282 0.82717727 -0.048294939 -0.59584249 -312.91837 0 639400 -312.91837 -312.91837 -0.071714416 0.027160891 -0.056036099 -0.18626804 -312.91837 0 639500 -312.91837 -312.91837 -0.0062054169 -0.015876964 -0.0052800668 0.0025407804 -312.91837 0 639600 -312.91837 -312.91837 0.0036912999 -0.00094823939 -0.0012865119 0.013308651 -312.91837 0 639677 -312.91837 -312.91837 -1.3542802e-05 -1.7429654e-05 -1.1585143e-05 -1.161361e-05 -312.91837 0 Loop time of 13.2958 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.917471258 -312.918365741 -312.918365741 Force two-norm initial, final = 0.554415 3.81867e-08 Force max component initial, final = 0.393045 2.11505e-08 Final line search alpha, max atom move = 1 2.11505e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.885 | 11.885 | 11.885 | 0.0 | 89.39 Neigh | 0.38404 | 0.38404 | 0.38404 | 0.0 | 2.89 Comm | 0.29943 | 0.29943 | 0.29943 | 0.0 | 2.25 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.01 Other | | 0.7255 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 639677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639677 -312.97291 -312.97291 -108.19345 260.1165 -209.40289 -375.29395 -312.97291 0 639700 -312.97389 -312.97389 -23.495103 -17.629099 8.4111207 -61.267332 -312.97389 0 639800 -312.97404 -312.97404 0.10238461 0.095374011 1.3847393 -1.1729595 -312.97404 0 639900 -312.97405 -312.97405 -0.093011169 0.26637822 -0.27553111 -0.26988062 -312.97405 0 640000 -312.97405 -312.97405 0.016152179 -0.0042564575 0.023065645 0.029647349 -312.97405 0 640100 -312.97405 -312.97405 -0.0047121693 -0.0059493417 -0.0039575298 -0.0042296366 -312.97405 0 640200 -312.97405 -312.97405 -1.0711656e-06 -5.3699163e-06 1.3525828e-05 -1.1369409e-05 -312.97405 0 640300 -312.97405 -312.97405 3.9595288e-08 1.3418107e-07 -1.367057e-07 1.2131049e-07 -312.97405 0 640400 -312.97405 -312.97405 1.3820112e-09 7.0354659e-09 -8.1419477e-09 5.2525153e-09 -312.97405 0 640401 -312.97405 -312.97405 -3.7964431e-08 -1.0267959e-08 -3.6660266e-08 -6.6965069e-08 -312.97405 0 Loop time of 12.3887 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.972908183 -312.974046593 -312.974046593 Force two-norm initial, final = 0.62258 9.40118e-11 Force max component initial, final = 0.455519 8.1286e-11 Final line search alpha, max atom move = 1 8.1286e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.237 | 11.237 | 11.237 | 0.0 | 90.70 Neigh | 0.43966 | 0.43966 | 0.43966 | 0.0 | 3.55 Comm | 0.1247 | 0.1247 | 0.1247 | 0.0 | 1.01 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.01 Other | | 0.5855 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 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 : 640401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640401 -313.02687 -313.02687 -92.034824 313.34755 -230.24837 -359.20365 -313.02687 0 640500 -313.02796 -313.02796 1.1263991 17.476949 1.585852 -15.683603 -313.02796 0 640600 -313.02797 -313.02797 -0.55545161 -1.7245382 0.37128679 -0.31310338 -313.02797 0 640700 -313.02797 -313.02797 1.0603284 0.71424998 0.8092714 1.6574637 -313.02797 0 640800 -313.02797 -313.02797 0.29737821 0.10976779 0.25863468 0.52373217 -313.02797 0 640900 -313.02797 -313.02797 -0.17055632 -0.12749347 -0.28710845 -0.097067045 -313.02797 0 641000 -313.02797 -313.02797 -0.037539542 -0.016376481 -0.052774215 -0.043467931 -313.02797 0 641100 -313.02797 -313.02797 0.029733593 0.022477865 0.024529516 0.042193398 -313.02797 0 641200 -313.02797 -313.02797 4.9652976e-05 0.0003068523 0.00071176261 -0.00086965599 -313.02797 0 641300 -313.02797 -313.02797 -1.1653384e-07 -7.671677e-08 -1.1169899e-07 -1.6118576e-07 -313.02797 0 641400 -313.02797 -313.02797 -4.6319885e-09 6.8901963e-09 -1.1547007e-08 -9.2391548e-09 -313.02797 0 641441 -313.02797 -313.02797 -8.0104222e-10 6.2584886e-10 -1.8962252e-09 -1.1327503e-09 -313.02797 0 Loop time of 17.5755 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.026873809 -313.027967856 -313.027967856 Force two-norm initial, final = 0.653716 3.45387e-12 Force max component initial, final = 0.435921 2.30142e-12 Final line search alpha, max atom move = 1 2.30142e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.873 | 15.873 | 15.873 | 0.0 | 90.31 Neigh | 0.29517 | 0.29517 | 0.29517 | 0.0 | 1.68 Comm | 0.29945 | 0.29945 | 0.29945 | 0.0 | 1.70 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.018437 | 0.018437 | 0.018437 | 0.0 | 0.10 Other | | 1.09 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641441 -313.07239 -313.07239 -53.79025 341.13159 -225.82642 -276.67592 -313.07239 0 641500 -313.07313 -313.07313 -6.1675663 -10.524569 -14.846752 6.8686219 -313.07313 0 641600 -313.07315 -313.07315 -0.82114486 0.84661292 0.20641652 -3.516464 -313.07315 0 641700 -313.07315 -313.07315 -3.5863203 -4.1067395 -2.4783875 -4.1738341 -313.07315 0 641800 -313.07315 -313.07315 0.62632438 0.59709558 0.58361749 0.69826006 -313.07315 0 641900 -313.07315 -313.07315 0.0015096514 -0.0036014184 -0.010621733 0.018752106 -313.07315 0 641994 -313.07315 -313.07315 3.8936808e-06 -1.5728152e-06 1.7941768e-05 -4.6879101e-06 -313.07315 0 Loop time of 9.43396 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.072390033 -313.07315195 -313.07315195 Force two-norm initial, final = 0.607688 1.18827e-07 Force max component initial, final = 0.413935 2.28629e-08 Final line search alpha, max atom move = 1 2.28629e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3917 | 8.3917 | 8.3917 | 0.0 | 88.95 Neigh | 0.30433 | 0.30433 | 0.30433 | 0.0 | 3.23 Comm | 0.23623 | 0.23623 | 0.23623 | 0.0 | 2.50 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.5004 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 641994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641994 -313.10391 -313.10391 -78.045443 289.21837 -236.17917 -287.17553 -313.10391 0 642000 -313.10425 -313.10425 -27.962268 -7.7720636 -2.9296165 -73.185125 -313.10425 0 642100 -313.10446 -313.10446 -0.46141608 2.9687463 -7.9856733 3.6326788 -313.10446 0 642200 -313.10446 -313.10446 0.74809095 -1.2331058 2.4714122 1.0059664 -313.10446 0 642300 -313.10446 -313.10446 -0.35947401 -0.18942103 -0.82121729 -0.067783719 -313.10446 0 642400 -313.10446 -313.10446 -0.019898183 -0.029426719 -0.02749309 -0.002774741 -313.10446 0 642500 -313.10446 -313.10446 0.00080501408 0.00091114153 0.00089745297 0.00060644775 -313.10446 0 642600 -313.10446 -313.10446 6.2228636e-07 2.2933832e-06 3.4504008e-07 -7.7156419e-07 -313.10446 0 642700 -313.10446 -313.10446 -3.7163628e-09 -1.2144122e-09 -2.6892603e-09 -7.2454158e-09 -313.10446 0 642772 -313.10446 -313.10446 1.0297818e-08 1.848285e-08 6.8567038e-09 5.553901e-09 -313.10446 0 Loop time of 13.1297 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.103911819 -313.104462784 -313.104462784 Force two-norm initial, final = 0.576205 2.57579e-11 Force max component initial, final = 0.350915 2.24162e-11 Final line search alpha, max atom move = 1 2.24162e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.902 | 11.902 | 11.902 | 0.0 | 90.65 Neigh | 0.15039 | 0.15039 | 0.15039 | 0.0 | 1.15 Comm | 0.30916 | 0.30916 | 0.30916 | 0.0 | 2.35 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.16 Modify | 0.021968 | 0.021968 | 0.021968 | 0.0 | 0.17 Other | | 0.7257 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 642772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642772 -313.11383 -313.11383 -51.32443 245.32665 -242.0502 -157.24974 -313.11383 0 642800 -313.11401 -313.11401 -8.5918359 -0.97259227 -22.49609 -2.3068256 -313.11401 0 642900 -313.11405 -313.11405 0.26764525 0.5143027 0.081571628 0.20706143 -313.11405 0 643000 -313.11406 -313.11406 0.36948157 -2.5780953 2.165366 1.521174 -313.11406 0 643100 -313.11406 -313.11406 -0.47978352 0.085391299 -0.9148922 -0.60984967 -313.11406 0 643200 -313.11406 -313.11406 0.031130544 0.43820919 -0.18692527 -0.15789229 -313.11406 0 643300 -313.11406 -313.11406 0.13834149 -0.0030876052 0.12724912 0.29086295 -313.11406 0 643400 -313.11406 -313.11406 0.064672667 0.19407294 0.16875979 -0.16881473 -313.11406 0 643500 -313.11406 -313.11406 -0.47531372 -0.31669219 -0.56860974 -0.54063923 -313.11406 0 643600 -313.11406 -313.11406 8.9858209e-05 -0.00025678101 0.00064237407 -0.00011601844 -313.11406 0 643700 -313.11406 -313.11406 0.0001144528 -2.8000555e-05 0.00016760021 0.00020375875 -313.11406 0 643800 -313.11406 -313.11406 4.7692517e-06 4.2726938e-06 5.8860239e-06 4.1490374e-06 -313.11406 0 643900 -313.11406 -313.11406 -4.4405448e-08 2.7496021e-08 -9.4318987e-08 -6.6393379e-08 -313.11406 0 644000 -313.11406 -313.11406 2.3343568e-09 6.9835186e-09 1.0857235e-08 -1.0837683e-08 -313.11406 0 644002 -313.11406 -313.11406 3.8311527e-09 1.2045183e-08 -2.8073103e-09 2.2555853e-09 -313.11406 0 Loop time of 20.6626 on 1 procs for 1230 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.113829606 -313.114059469 -313.114059469 Force two-norm initial, final = 0.460739 1.67412e-11 Force max component initial, final = 0.297629 1.46082e-11 Final line search alpha, max atom move = 1 1.46082e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.723 | 18.723 | 18.723 | 0.0 | 90.61 Neigh | 0.28731 | 0.28731 | 0.28731 | 0.0 | 1.39 Comm | 0.4355 | 0.4355 | 0.4355 | 0.0 | 2.11 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0027132 | 0.0027132 | 0.0027132 | 0.0 | 0.01 Other | | 1.214 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 644002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644002 -313.09711 -313.09711 48.314822 230.02199 -215.18671 130.10918 -313.09711 0 644100 -313.09732 -313.09732 4.3277128 3.6794911 5.7088433 3.594804 -313.09732 0 644200 -313.09732 -313.09732 0.56647422 0.20495744 0.40731342 1.0871518 -313.09732 0 644300 -313.09732 -313.09732 0.70004348 1.1674516 0.59743698 0.33524182 -313.09732 0 644400 -313.09732 -313.09732 -0.05500615 -0.62190422 0.6510383 -0.19415252 -313.09732 0 644500 -313.09732 -313.09732 -0.0069327114 -0.0035624638 -0.0099719101 -0.0072637601 -313.09732 0 644600 -313.09732 -313.09732 0.0037094195 0.0066198154 0.00099288246 0.0035155607 -313.09732 0 644700 -313.09732 -313.09732 -8.6513676e-05 -6.4888516e-05 -6.5679634e-05 -0.00012897288 -313.09732 0 644800 -313.09732 -313.09732 6.4306873e-09 2.8290978e-08 3.1966124e-08 -4.096504e-08 -313.09732 0 644822 -313.09732 -313.09732 5.6607096e-08 1.9823095e-08 7.4921133e-08 7.5077062e-08 -313.09732 0 Loop time of 13.7141 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.097110753 -313.097318166 -313.097318166 Force two-norm initial, final = 0.415763 1.33243e-10 Force max component initial, final = 0.279042 9.10755e-11 Final line search alpha, max atom move = 1 9.10755e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.656 | 12.656 | 12.656 | 0.0 | 92.29 Neigh | 0.063362 | 0.063362 | 0.063362 | 0.0 | 0.46 Comm | 0.21243 | 0.21243 | 0.21243 | 0.0 | 1.55 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 0.01 Other | | 0.7799 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 644822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644822 -313.05167 -313.05167 56.531231 99.968702 -207.4405 277.06549 -313.05167 0 644900 -313.05248 -313.05248 -13.828866 4.6386487 -32.281927 -13.84332 -313.05248 0 645000 -313.05251 -313.05251 -1.7777887 -6.2622096 -3.0226149 3.9514585 -313.05251 0 645100 -313.05251 -313.05251 -0.88722348 -0.24707826 -1.644022 -0.7705702 -313.05251 0 645200 -313.05251 -313.05251 0.10325324 0.1292354 0.094833981 0.085690333 -313.05251 0 645300 -313.05251 -313.05251 0.0025070987 0.0030364228 0.0019286781 0.0025561952 -313.05251 0 645400 -313.05251 -313.05251 1.0823585e-07 -3.0627427e-06 1.1027927e-05 -7.6404772e-06 -313.05251 0 645414 -313.05251 -313.05251 0.00036557892 0.00023432761 0.00041772301 0.00044468613 -313.05251 0 Loop time of 10.0781 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.051671837 -313.052509186 -313.052509186 Force two-norm initial, final = 0.448683 7.94186e-07 Force max component initial, final = 0.336133 5.39442e-07 Final line search alpha, max atom move = 1 5.39442e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1507 | 9.1507 | 9.1507 | 0.0 | 90.80 Neigh | 0.3261 | 0.3261 | 0.3261 | 0.0 | 3.24 Comm | 0.096031 | 0.096031 | 0.096031 | 0.0 | 0.95 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.01 Other | | 0.5038 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 Neighbor list builds = 52 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 : 645414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645414 -312.97983 -312.97983 89.349177 0.76989438 -179.01809 446.29573 -312.97983 0 645500 -312.98144 -312.98144 -2.9734601 -4.9695121 21.189111 -25.13998 -312.98144 0 645600 -312.98147 -312.98147 -1.0912813 -1.6646286 -5.9801468 4.3709315 -312.98147 0 645700 -312.98147 -312.98147 0.56770748 -0.93144479 1.6491645 0.98540273 -312.98147 0 645800 -312.98147 -312.98147 0.10482798 0.1064346 0.14240136 0.065647999 -312.98147 0 645900 -312.98147 -312.98147 -0.18685059 -0.24392573 -0.1397514 -0.17687464 -312.98147 0 646000 -312.98147 -312.98147 -0.034080858 -0.040457775 -0.077763891 0.015979091 -312.98147 0 646100 -312.98147 -312.98147 -0.037607543 -0.025505446 -0.041869601 -0.045447581 -312.98147 0 646164 -312.98147 -312.98147 -0.025672982 -0.034457165 -0.018327146 -0.024234636 -312.98147 0 Loop time of 12.9603 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.979828522 -312.981473219 -312.981473219 Force two-norm initial, final = 0.605561 5.67589e-05 Force max component initial, final = 0.541531 4.18165e-05 Final line search alpha, max atom move = 1 4.18165e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 87.15 Neigh | 0.57549 | 0.57549 | 0.57549 | 0.0 | 4.44 Comm | 0.22582 | 0.22582 | 0.22582 | 0.0 | 1.74 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.14 Other | | 0.8465 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 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 : 646164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646164 -312.88513 -312.88513 172.46731 -60.350114 -125.97575 703.7278 -312.88513 0 646200 -312.88814 -312.88814 -15.631691 -22.612204 74.28056 -98.563427 -312.88814 0 646300 -312.88838 -312.88838 4.3198551 -0.74865875 12.143661 1.564563 -312.88838 0 646400 -312.88839 -312.88839 1.7527065 2.8686596 0.85575708 1.5337028 -312.88839 0 646500 -312.88839 -312.88839 1.0357197 0.097706813 0.49608169 2.5133706 -312.88839 0 646600 -312.88839 -312.88839 -0.47509714 -0.8456931 -0.89022127 0.31062296 -312.88839 0 646700 -312.88839 -312.88839 0.79267802 0.27029289 1.0275648 1.0801764 -312.88839 0 646800 -312.88839 -312.88839 0.18160445 0.33578659 -0.11653833 0.32556508 -312.88839 0 646900 -312.88839 -312.88839 -0.081016994 -0.14606866 -0.38520871 0.28822639 -312.88839 0 647000 -312.88839 -312.88839 -0.0020165986 -0.0031049781 0.0022760417 -0.0052208593 -312.88839 0 647100 -312.88839 -312.88839 -4.6075447e-06 4.8445925e-05 -3.3289404e-05 -2.8979155e-05 -312.88839 0 647200 -312.88839 -312.88839 -4.3563557e-07 -6.4543926e-07 -3.4818242e-07 -3.1328502e-07 -312.88839 0 647300 -312.88839 -312.88839 3.6801967e-08 6.3361665e-08 1.7329482e-08 2.9714755e-08 -312.88839 0 647377 -312.88839 -312.88839 -3.0028246e-09 -4.3924299e-10 2.3937243e-09 -1.0962955e-08 -312.88839 0 Loop time of 20.2356 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.885128904 -312.888394365 -312.888394365 Force two-norm initial, final = 0.898238 1.51256e-11 Force max component initial, final = 0.854019 1.33018e-11 Final line search alpha, max atom move = 1 1.33018e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.066 | 18.066 | 18.066 | 0.0 | 89.28 Neigh | 0.34627 | 0.34627 | 0.34627 | 0.0 | 1.71 Comm | 0.45499 | 0.45499 | 0.45499 | 0.0 | 2.25 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.02285 | 0.02285 | 0.02285 | 0.0 | 0.11 Other | | 1.345 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25253 Ave neighs/atom = 217.698 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647377 -312.77494 -312.77494 167.51806 -135.38797 -108.63581 746.57798 -312.77494 0 647400 -312.77882 -312.77882 15.384739 11.852446 14.397521 19.90425 -312.77882 0 647500 -312.77922 -312.77922 1.8697199 -4.5748161 3.9347911 6.2491846 -312.77922 0 647600 -312.77923 -312.77923 1.1261461 2.6959435 -1.9253468 2.6078417 -312.77923 0 647700 -312.77923 -312.77923 -0.6041623 0.86549638 -1.299542 -1.3784413 -312.77923 0 647800 -312.77923 -312.77923 -0.99068743 -1.5504448 -0.49372446 -0.92789301 -312.77923 0 647900 -312.77923 -312.77923 0.053714531 0.034197019 -0.19452299 0.32146957 -312.77923 0 648000 -312.77923 -312.77923 -0.0047716431 -0.031725493 -0.020728584 0.038139148 -312.77923 0 648100 -312.77923 -312.77923 -0.010061849 -0.013939305 -0.009221635 -0.0070246072 -312.77923 0 648152 -312.77923 -312.77923 -0.00018151176 -0.00064307426 3.565481e-05 6.2884166e-05 -312.77923 0 Loop time of 13.247 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.774942547 -312.77923066 -312.77923066 Force two-norm initial, final = 0.965423 1.39289e-06 Force max component initial, final = 0.90624 7.80963e-07 Final line search alpha, max atom move = 1 7.80963e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.857 | 11.857 | 11.857 | 0.0 | 89.50 Neigh | 0.46262 | 0.46262 | 0.46262 | 0.0 | 3.49 Comm | 0.25793 | 0.25793 | 0.25793 | 0.0 | 1.95 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.01 Other | | 0.668 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 648152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648152 -312.65604 -312.65604 207.67841 -196.50106 -30.650738 850.18704 -312.65604 0 648200 -312.66085 -312.66085 9.1414481 16.56498 -21.116976 31.97634 -312.66085 0 648300 -312.66106 -312.66106 1.7200837 1.8748577 -1.1324878 4.4178812 -312.66106 0 648400 -312.66106 -312.66106 -0.072624481 -0.10660055 -0.19348607 0.082213174 -312.66106 0 648500 -312.66106 -312.66106 0.25136617 0.21578031 0.32131154 0.21700666 -312.66106 0 648567 -312.66106 -312.66106 -0.0030838227 -0.0028436354 -0.0011081515 -0.0052996812 -312.66106 0 Loop time of 7.1686 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.656037705 -312.661058536 -312.661058536 Force two-norm initial, final = 1.0974 1.53236e-05 Force max component initial, final = 1.03229 6.43372e-06 Final line search alpha, max atom move = 1 6.43372e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2877 | 6.2877 | 6.2877 | 0.0 | 87.71 Neigh | 0.3596 | 0.3596 | 0.3596 | 0.0 | 5.02 Comm | 0.16714 | 0.16714 | 0.16714 | 0.0 | 2.33 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.01 Other | | 0.3531 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 648567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648567 -312.535 -312.535 172.75763 -264.95171 -39.424319 822.64892 -312.535 0 648600 -312.53953 -312.53953 6.598106 4.5449977 9.0370445 6.2122758 -312.53953 0 648700 -312.53985 -312.53985 4.1732788 2.412895 2.7034357 7.4035058 -312.53985 0 648800 -312.53986 -312.53986 0.03396056 -0.12764015 1.3067331 -1.0772113 -312.53986 0 648900 -312.53986 -312.53986 -0.051430524 -0.1882477 0.89144039 -0.85748427 -312.53986 0 649000 -312.53986 -312.53986 0.00035765206 -0.027182159 0.02612859 0.0021265255 -312.53986 0 649100 -312.53986 -312.53986 -0.0021787022 -0.0054316914 -0.00065595839 -0.00044845673 -312.53986 0 649137 -312.53986 -312.53986 -0.00013328986 0.0045250355 -0.0046690037 -0.00025590139 -312.53986 0 Loop time of 9.90111 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.534996619 -312.539862811 -312.539862811 Force two-norm initial, final = 1.0891 8.02701e-06 Force max component initial, final = 0.999164 5.67201e-06 Final line search alpha, max atom move = 1 5.67201e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3451 | 8.3451 | 8.3451 | 0.0 | 84.28 Neigh | 0.72407 | 0.72407 | 0.72407 | 0.0 | 7.31 Comm | 0.17568 | 0.17568 | 0.17568 | 0.0 | 1.77 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.01 Other | | 0.655 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649137 -312.50929 -312.50929 11.789641 -29.066536 -128.55088 192.98634 -312.50929 0 649200 -312.50956 -312.50956 1.8340074 -1.6267035 0.78143087 6.3472949 -312.50956 0 649300 -312.50957 -312.50957 0.0013585065 0.259115 -0.2261846 -0.028854876 -312.50957 0 649400 -312.50957 -312.50957 -0.12693614 0.053688433 0.039803993 -0.47430084 -312.50957 0 649500 -312.50957 -312.50957 -0.0034942615 0.010629757 -0.0067482821 -0.014364259 -312.50957 0 649597 -312.50957 -312.50957 -1.3479351e-07 -6.6446555e-07 2.3996205e-05 -2.373612e-05 -312.50957 0 Loop time of 7.63714 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.509287441 -312.509565775 -312.509565775 Force two-norm initial, final = 0.291769 4.12019e-08 Force max component initial, final = 0.234463 2.91567e-08 Final line search alpha, max atom move = 1 2.91567e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9225 | 6.9225 | 6.9225 | 0.0 | 90.64 Neigh | 0.076292 | 0.076292 | 0.076292 | 0.0 | 1.00 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 1.34 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.01 Other | | 0.5345 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649597 -312.38291 -312.38291 189.48883 -264.36906 -10.252958 843.08851 -312.38291 0 649600 -312.38428 -312.38428 -37.160989 83.544452 -839.86515 644.83773 -312.38428 0 649700 -312.38778 -312.38778 -15.149885 -43.382799 -22.499275 20.43242 -312.38778 0 649800 -312.38782 -312.38782 0.37276009 1.523587 -0.28333058 -0.12197615 -312.38782 0 649900 -312.38782 -312.38782 -0.1365281 -0.80917162 0.34041828 0.059169051 -312.38782 0 650000 -312.38782 -312.38782 0.17717501 0.56068681 0.5616997 -0.59086149 -312.38782 0 650100 -312.38782 -312.38782 -0.021193402 0.073254979 0.051737127 -0.18857231 -312.38782 0 650200 -312.38782 -312.38782 0.19446841 0.2041476 0.3318467 0.047410944 -312.38782 0 650300 -312.38782 -312.38782 0.019922371 -0.047041762 0.021550428 0.085258448 -312.38782 0 650332 -312.38782 -312.38782 -0.00041171236 0.0098976046 -0.0097947718 -0.0013379698 -312.38782 0 Loop time of 12.5529 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.382914159 -312.387818598 -312.387818598 Force two-norm initial, final = 1.11183 1.92741e-05 Force max component initial, final = 1.02431 1.20316e-05 Final line search alpha, max atom move = 1 1.20316e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 88.92 Neigh | 0.3167 | 0.3167 | 0.3167 | 0.0 | 2.52 Comm | 0.44373 | 0.44373 | 0.44373 | 0.0 | 3.53 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.30 Other | | 0.5922 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 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 : 650332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650332 -312.27094 -312.27094 178.72268 -234.0121 -41.704997 811.88513 -312.27094 0 650400 -312.27531 -312.27531 -31.412014 -121.01903 -39.167975 65.95096 -312.27531 0 650500 -312.27546 -312.27546 -0.73725144 -6.3522858 3.1336201 1.0069114 -312.27546 0 650600 -312.27546 -312.27546 -0.90336091 -0.74885132 -0.55204361 -1.4091878 -312.27546 0 650700 -312.27546 -312.27546 0.033753935 0.016211741 0.021973272 0.063076793 -312.27546 0 650800 -312.27546 -312.27546 1.442699e-05 -0.00041024532 -0.00024971307 0.00070323936 -312.27546 0 650900 -312.27546 -312.27546 2.831001e-07 -1.5654527e-06 2.7593426e-06 -3.4458958e-07 -312.27546 0 650936 -312.27546 -312.27546 1.0710626e-06 2.4972494e-07 1.9013623e-06 1.0621007e-06 -312.27546 0 Loop time of 10.3485 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.270935861 -312.27546421 -312.27546421 Force two-norm initial, final = 1.06231 2.68096e-09 Force max component initial, final = 0.986698 2.31147e-09 Final line search alpha, max atom move = 1 2.31147e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1248 | 9.1248 | 9.1248 | 0.0 | 88.17 Neigh | 0.36534 | 0.36534 | 0.36534 | 0.0 | 3.53 Comm | 0.17969 | 0.17969 | 0.17969 | 0.0 | 1.74 Output | 0.020544 | 0.020544 | 0.020544 | 0.0 | 0.20 Modify | 0.017703 | 0.017703 | 0.017703 | 0.0 | 0.17 Other | | 0.6405 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 68 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 : 650936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650936 -312.17351 -312.17351 160.26092 -211.63874 -26.922991 719.34449 -312.17351 0 651000 -312.17681 -312.17681 39.814983 13.616598 92.401283 13.427068 -312.17681 0 651100 -312.17689 -312.17689 0.17968903 -2.6098715 6.7104014 -3.5614628 -312.17689 0 651200 -312.1769 -312.1769 0.61678399 0.63719559 0.7661493 0.44700708 -312.1769 0 651300 -312.1769 -312.1769 -0.0015251117 0.019015354 0.012124926 -0.035715615 -312.1769 0 651400 -312.1769 -312.1769 0.015697922 0.022063044 0.049165758 -0.024135037 -312.1769 0 651500 -312.1769 -312.1769 0.0001980943 0.00031124344 9.8934891e-05 0.00018410457 -312.1769 0 651600 -312.1769 -312.1769 4.8683026e-06 2.3171922e-06 5.7440884e-06 6.5436273e-06 -312.1769 0 651700 -312.1769 -312.1769 -3.3551443e-08 4.6716367e-07 -4.6626663e-07 -1.0155137e-07 -312.1769 0 651800 -312.1769 -312.1769 -1.4581512e-08 3.0028651e-10 -3.4839852e-08 -9.2049714e-09 -312.1769 0 651849 -312.1769 -312.1769 -4.0671001e-09 -3.0472419e-09 -4.4784267e-09 -4.6756318e-09 -312.1769 0 Loop time of 15.5125 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.173513881 -312.176899794 -312.176899794 Force two-norm initial, final = 0.94209 9.0517e-12 Force max component initial, final = 0.874536 5.68375e-12 Final line search alpha, max atom move = 1 5.68375e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.86 | 13.86 | 13.86 | 0.0 | 89.35 Neigh | 0.32739 | 0.32739 | 0.32739 | 0.0 | 2.11 Comm | 0.41852 | 0.41852 | 0.41852 | 0.0 | 2.70 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0021718 | 0.0021718 | 0.0021718 | 0.0 | 0.01 Other | | 0.9036 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 80 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 : 651849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651849 -312.09177 -312.09177 139.31868 -213.47327 -15.562263 646.99158 -312.09177 0 651900 -312.09407 -312.09407 -36.724276 -32.694358 -67.151216 -10.327255 -312.09407 0 652000 -312.09421 -312.09421 -0.91213077 -4.2294321 0.21698966 1.2760502 -312.09421 0 652100 -312.09422 -312.09422 0.003551615 1.3961114 0.1146416 -1.5000981 -312.09422 0 652200 -312.09422 -312.09422 0.14807584 -0.074231861 -0.11170345 0.63016284 -312.09422 0 652300 -312.09422 -312.09422 -0.18245252 0.30326387 -0.20868996 -0.64193146 -312.09422 0 652400 -312.09422 -312.09422 -0.099613254 -0.062119287 -0.15010171 -0.086618766 -312.09422 0 652500 -312.09422 -312.09422 -0.034519493 -0.04056316 -0.025586522 -0.037408796 -312.09422 0 652600 -312.09422 -312.09422 0.00014701159 0.0004319269 -0.00061295358 0.00062206144 -312.09422 0 652700 -312.09422 -312.09422 3.5275029e-07 2.5882299e-06 -2.4120875e-06 8.8210854e-07 -312.09422 0 652713 -312.09422 -312.09422 -1.5571469e-06 -2.7415718e-05 -3.7629326e-06 2.6507209e-05 -312.09422 0 Loop time of 14.6037 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.091769651 -312.094216796 -312.094216796 Force two-norm initial, final = 0.852294 4.68056e-08 Force max component initial, final = 0.786798 3.33529e-08 Final line search alpha, max atom move = 1 3.33529e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.202 | 13.202 | 13.202 | 0.0 | 90.40 Neigh | 0.30679 | 0.30679 | 0.30679 | 0.0 | 2.10 Comm | 0.29504 | 0.29504 | 0.29504 | 0.0 | 2.02 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 0.01 Other | | 0.7974 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 61 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 : 652713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652713 -312.02721 -312.02721 130.01445 -123.65093 22.098844 491.59543 -312.02721 0 652800 -312.02871 -312.02871 -5.1810218 -7.0314361 -4.8014975 -3.7101318 -312.02871 0 652900 -312.02871 -312.02871 0.34424625 -0.53333595 0.79681859 0.7692561 -312.02871 0 653000 -312.02872 -312.02872 0.17863708 -0.1243854 -0.27014803 0.93044466 -312.02872 0 653100 -312.02872 -312.02872 0.081551183 0.76487976 -0.0028098553 -0.51741636 -312.02872 0 653200 -312.02872 -312.02872 0.015763161 0.01262492 0.0073682953 0.027296269 -312.02872 0 653300 -312.02872 -312.02872 5.060923e-06 -0.00014245417 0.00044620182 -0.00028856488 -312.02872 0 653400 -312.02872 -312.02872 -2.6990426e-05 -8.8693184e-05 -5.8356422e-05 6.6078327e-05 -312.02872 0 653500 -312.02872 -312.02872 -9.6163321e-09 -2.1597007e-08 -1.5286649e-08 8.0346603e-09 -312.02872 0 653557 -312.02872 -312.02872 6.3931068e-09 2.6759384e-09 1.0181362e-08 6.3220202e-09 -312.02872 0 Loop time of 14.1627 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.027209478 -312.028715356 -312.028715356 Force two-norm initial, final = 0.636674 2.02576e-11 Force max component initial, final = 0.597963 1.23866e-11 Final line search alpha, max atom move = 1 1.23866e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.81 | 12.81 | 12.81 | 0.0 | 90.45 Neigh | 0.26513 | 0.26513 | 0.26513 | 0.0 | 1.87 Comm | 0.3456 | 0.3456 | 0.3456 | 0.0 | 2.44 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.15 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.01 Other | | 0.7196 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653557 -311.98168 -311.98168 90.282443 -77.442595 -5.885354 354.17528 -311.98168 0 653600 -311.98241 -311.98241 -2.7296482 -5.2895965 -3.9507001 1.0513521 -311.98241 0 653700 -311.98245 -311.98245 0.62386821 2.9465297 -0.67713342 -0.39779162 -311.98245 0 653800 -311.98245 -311.98245 0.047400979 -0.41883334 0.59807845 -0.037042172 -311.98245 0 653900 -311.98245 -311.98245 -0.22444292 -0.11757835 -0.37337208 -0.18237832 -311.98245 0 654000 -311.98245 -311.98245 -0.12541765 -0.096195106 -0.11308418 -0.16697366 -311.98245 0 654100 -311.98245 -311.98245 0.0031917877 0.012948431 -0.0021911736 -0.0011818947 -311.98245 0 654186 -311.98245 -311.98245 0.0013554877 -0.00079834176 0.0012239111 0.0036408938 -311.98245 0 Loop time of 10.6002 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.981678258 -311.982450765 -311.982450765 Force two-norm initial, final = 0.454781 5.56865e-06 Force max component initial, final = 0.43091 4.42961e-06 Final line search alpha, max atom move = 1 4.42961e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.764 | 9.764 | 9.764 | 0.0 | 92.11 Neigh | 0.25224 | 0.25224 | 0.25224 | 0.0 | 2.38 Comm | 0.17059 | 0.17059 | 0.17059 | 0.0 | 1.61 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.01 Other | | 0.4118 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 654186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654186 -311.95619 -311.95619 8.6319718 -89.658355 -32.923496 148.47777 -311.95619 0 654200 -311.95636 -311.95636 -0.50328986 0.277955 -2.0416144 0.25378988 -311.95636 0 654300 -311.95638 -311.95638 0.90782753 -2.6123219 1.3662024 3.9696021 -311.95638 0 654400 -311.95638 -311.95638 0.042005172 0.058849212 0.13648448 -0.069318172 -311.95638 0 654500 -311.95638 -311.95638 -0.073617154 0.032249418 -0.12117912 -0.13192176 -311.95638 0 654555 -311.95638 -311.95638 -8.5781841e-05 0.001240462 0.00026951413 -0.0017673217 -311.95638 0 Loop time of 6.21161 on 1 procs for 369 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.956185953 -311.956383345 -311.956383345 Force two-norm initial, final = 0.22282 1.20962e-05 Force max component initial, final = 0.180674 2.69746e-06 Final line search alpha, max atom move = 1 2.69746e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.545 | 5.545 | 5.545 | 0.0 | 89.27 Neigh | 0.15672 | 0.15672 | 0.15672 | 0.0 | 2.52 Comm | 0.11505 | 0.11505 | 0.11505 | 0.0 | 1.85 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.021158 | 0.021158 | 0.021158 | 0.0 | 0.34 Other | | 0.3736 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654555 -311.95045 -311.95045 -45.334408 -105.58589 -3.8316463 -26.585685 -311.95045 0 654600 -311.95047 -311.95047 1.9884993 1.1536812 3.5119327 1.2998838 -311.95047 0 654700 -311.95047 -311.95047 -0.02914855 -0.67407275 1.1165188 -0.52989168 -311.95047 0 654800 -311.95047 -311.95047 -0.025354266 -0.0163176 -0.027777979 -0.03196722 -311.95047 0 654900 -311.95047 -311.95047 -0.098329308 -0.17759239 -0.068121341 -0.049274191 -311.95047 0 655000 -311.95047 -311.95047 -0.0046073 -0.0088710258 -0.011288264 0.0063373898 -311.95047 0 655100 -311.95047 -311.95047 1.3641892e-06 1.1934307e-05 8.6712564e-05 -9.4554304e-05 -311.95047 0 655200 -311.95047 -311.95047 3.9025478e-07 -3.3886283e-07 1.3917241e-06 1.1790307e-07 -311.95047 0 655300 -311.95047 -311.95047 2.6008504e-08 1.6802612e-08 2.3387959e-08 3.7834942e-08 -311.95047 0 655322 -311.95047 -311.95047 -1.0194173e-08 -1.7256914e-08 -9.1716577e-09 -4.1539474e-09 -311.95047 0 Loop time of 12.6121 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.950447352 -311.950466598 -311.950466598 Force two-norm initial, final = 0.13352 3.2923e-11 Force max component initial, final = 0.128485 2.09999e-11 Final line search alpha, max atom move = 1 2.09999e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.607 | 11.607 | 11.607 | 0.0 | 92.03 Neigh | 0.003562 | 0.003562 | 0.003562 | 0.0 | 0.03 Comm | 0.3054 | 0.3054 | 0.3054 | 0.0 | 2.42 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.01 Other | | 0.694 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 655322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655322 -311.96566 -311.96566 -47.518241 -3.0415701 -2.3436086 -137.16954 -311.96566 0 655400 -311.96576 -311.96576 0.12301553 0.81105494 -2.1347593 1.6927509 -311.96576 0 655500 -311.96577 -311.96577 0.25059188 -0.27862732 0.59633757 0.43406539 -311.96577 0 655600 -311.96577 -311.96577 0.054481934 0.05187699 -0.0030644496 0.11463326 -311.96577 0 655700 -311.96577 -311.96577 0.071440149 0.072449744 0.095504852 0.046365849 -311.96577 0 655726 -311.96577 -311.96577 0.0081309576 -0.00063118788 0.012693889 0.012330172 -311.96577 0 Loop time of 6.77504 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.965661331 -311.965765409 -311.965765409 Force two-norm initial, final = 0.171428 2.30912e-05 Force max component initial, final = 0.166908 1.54448e-05 Final line search alpha, max atom move = 1 1.54448e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0256 | 6.0256 | 6.0256 | 0.0 | 88.94 Neigh | 0.1837 | 0.1837 | 0.1837 | 0.0 | 2.71 Comm | 0.20231 | 0.20231 | 0.20231 | 0.0 | 2.99 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.01 Other | | 0.3625 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655726 -312.00094 -312.00094 -47.470796 34.82605 65.704016 -242.94245 -312.00094 0 655800 -312.00134 -312.00134 3.3873423 15.381302 -5.385805 0.16653024 -312.00134 0 655900 -312.00134 -312.00134 0.40099383 -0.96476416 -0.40637932 2.574125 -312.00134 0 656000 -312.00134 -312.00134 -0.40354943 -0.466826 -1.3653909 0.62156861 -312.00134 0 656100 -312.00134 -312.00134 -0.12540457 -0.55164172 0.15010515 0.025322854 -312.00134 0 656200 -312.00134 -312.00134 -0.083028892 -0.327744 0.016536222 0.062121106 -312.00134 0 656300 -312.00134 -312.00134 -0.04260089 -0.10024656 -0.086150752 0.058594643 -312.00134 0 656400 -312.00134 -312.00134 -0.061478991 -0.050032181 -0.05516011 -0.079244682 -312.00134 0 656500 -312.00134 -312.00134 -0.019654892 -0.019698382 -0.022651928 -0.016614366 -312.00134 0 656501 -312.00134 -312.00134 0.00021043424 2.9140524e-05 0.00025204208 0.00035012013 -312.00134 0 Loop time of 12.851 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.000940181 -312.001341714 -312.001341714 Force two-norm initial, final = 0.319611 4.71854e-06 Force max component initial, final = 0.29559 9.09803e-07 Final line search alpha, max atom move = 1 9.09803e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.675 | 11.675 | 11.675 | 0.0 | 90.85 Neigh | 0.16687 | 0.16687 | 0.16687 | 0.0 | 1.30 Comm | 0.21776 | 0.21776 | 0.21776 | 0.0 | 1.69 Output | 0.020686 | 0.020686 | 0.020686 | 0.0 | 0.16 Modify | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.01 Other | | 0.7689 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656501 -312.0556 -312.0556 -59.469863 137.8978 28.093358 -344.40075 -312.0556 0 656600 -312.05647 -312.05647 0.52385195 5.911198 4.1276518 -8.467294 -312.05647 0 656700 -312.05648 -312.05648 0.020703175 -0.12078625 0.076229018 0.10666676 -312.05648 0 656800 -312.05648 -312.05648 0.084530111 0.071072374 0.12471417 0.057803789 -312.05648 0 656900 -312.05648 -312.05648 0.047604411 0.057391246 0.039393797 0.046028191 -312.05648 0 656969 -312.05648 -312.05648 -0.0014101528 -0.0014055031 -0.00025383131 -0.0025711241 -312.05648 0 Loop time of 8.00748 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.055602371 -312.056483524 -312.056483524 Force two-norm initial, final = 0.469055 9.88003e-06 Force max component initial, final = 0.418998 3.12823e-06 Final line search alpha, max atom move = 1 3.12823e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9386 | 6.9386 | 6.9386 | 0.0 | 86.65 Neigh | 0.23351 | 0.23351 | 0.23351 | 0.0 | 2.92 Comm | 0.23228 | 0.23228 | 0.23228 | 0.0 | 2.90 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.01 Other | | 0.602 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 656969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656969 -312.12865 -312.12865 -83.210701 180.41079 33.96144 -464.00434 -312.12865 0 657000 -312.13009 -312.13009 -76.305539 -75.78888 -63.888447 -89.239291 -312.13009 0 657100 -312.13029 -312.13029 2.3734566 -3.0216551 4.3176959 5.8243291 -312.13029 0 657200 -312.1303 -312.1303 2.0635433 2.7316308 0.76801511 2.6909842 -312.1303 0 657300 -312.1303 -312.1303 0.68385968 1.1187742 0.73057478 0.20223005 -312.1303 0 657400 -312.1303 -312.1303 0.03692108 0.020852478 0.064962145 0.024948616 -312.1303 0 657500 -312.1303 -312.1303 -0.003762615 -0.0050308272 -0.002699713 -0.0035573048 -312.1303 0 657600 -312.1303 -312.1303 -7.2249627e-05 -6.4457499e-05 -8.1295424e-05 -7.0995959e-05 -312.1303 0 657700 -312.1303 -312.1303 -9.1310396e-08 3.1779069e-07 -4.8487863e-07 -1.0684325e-07 -312.1303 0 657800 -312.1303 -312.1303 3.1421246e-09 -3.8093153e-09 -7.5678592e-09 2.0803548e-08 -312.1303 0 657828 -312.1303 -312.1303 4.7180781e-09 7.1463064e-09 5.0087737e-09 1.9991543e-09 -312.1303 0 Loop time of 14.587 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.128648878 -312.130296455 -312.130296455 Force two-norm initial, final = 0.628621 1.30168e-11 Force max component initial, final = 0.564443 8.69056e-12 Final line search alpha, max atom move = 1 8.69056e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.84 | 12.84 | 12.84 | 0.0 | 88.02 Neigh | 0.50725 | 0.50725 | 0.50725 | 0.0 | 3.48 Comm | 0.32067 | 0.32067 | 0.32067 | 0.0 | 2.20 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.01 Other | | 0.9171 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 657828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657828 -312.21801 -312.21801 -116.26239 250.70664 35.668998 -635.1628 -312.21801 0 657900 -312.22061 -312.22061 2.2057648 -1.2112627 12.455612 -4.6270544 -312.22061 0 658000 -312.2207 -312.2207 -2.2210392 -4.7511905 3.2897824 -5.2017094 -312.2207 0 658100 -312.2207 -312.2207 0.39667023 -0.065633114 1.5355392 -0.27989534 -312.2207 0 658200 -312.2207 -312.2207 0.16324948 0.1941175 0.16607584 0.12955509 -312.2207 0 658300 -312.2207 -312.2207 -0.10890699 -0.2332173 0.37602116 -0.46952485 -312.2207 0 658400 -312.2207 -312.2207 0.0099570491 -0.25597679 0.17560888 0.11023906 -312.2207 0 658500 -312.2207 -312.2207 -0.045469113 -0.035939223 -0.06524749 -0.035220625 -312.2207 0 658600 -312.2207 -312.2207 -0.010807124 -0.011194606 -0.020234929 -0.00099183604 -312.2207 0 Loop time of 13.1913 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.218009693 -312.22070487 -312.22070487 Force two-norm initial, final = 0.855923 2.85853e-05 Force max component initial, final = 0.772499 2.46057e-05 Final line search alpha, max atom move = 1 2.46057e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 90.12 Neigh | 0.41997 | 0.41997 | 0.41997 | 0.0 | 3.18 Comm | 0.20245 | 0.20245 | 0.20245 | 0.0 | 1.53 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.01 Other | | 0.6786 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 658600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658600 -312.32181 -312.32181 -159.47709 243.69624 -4.8802548 -717.24726 -312.32181 0 658700 -312.32566 -312.32566 -23.179746 -14.334925 -83.023314 27.819001 -312.32566 0 658800 -312.32571 -312.32571 -1.5693601 -3.6041476 1.7097618 -2.8136945 -312.32571 0 658900 -312.32572 -312.32572 -0.48256023 -1.4961528 -0.31506011 0.36353216 -312.32572 0 659000 -312.32572 -312.32572 -0.72156272 1.0995679 -0.026567763 -3.2376883 -312.32572 0 659100 -312.32572 -312.32572 -0.4602201 -0.44377834 -0.23629898 -0.70058297 -312.32572 0 659200 -312.32572 -312.32572 -0.10065553 -0.064324799 0.023756933 -0.26139871 -312.32572 0 659300 -312.32572 -312.32572 -0.0017231549 0.011226071 0.01821958 -0.034615116 -312.32572 0 659400 -312.32572 -312.32572 0.00019373516 0.00027446402 0.00013343589 0.00017330556 -312.32572 0 659500 -312.32572 -312.32572 -1.3309028e-07 -5.7657852e-08 -1.0489213e-06 7.0730828e-07 -312.32572 0 659541 -312.32572 -312.32572 1.1279781e-08 -1.5096579e-07 2.8285273e-07 -9.8047605e-08 -312.32572 0 Loop time of 15.972 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.321805303 -312.32572034 -312.32572034 Force two-norm initial, final = 0.950477 4.77075e-10 Force max component initial, final = 0.872129 3.43849e-10 Final line search alpha, max atom move = 1 3.43849e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.226 | 14.226 | 14.226 | 0.0 | 89.07 Neigh | 0.6199 | 0.6199 | 0.6199 | 0.0 | 3.88 Comm | 0.43419 | 0.43419 | 0.43419 | 0.0 | 2.72 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0019543 | 0.0019543 | 0.0019543 | 0.0 | 0.01 Other | | 0.6899 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 99 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 : 659541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659541 -312.43769 -312.43769 -185.65841 247.04125 -15.641163 -788.37531 -312.43769 0 659600 -312.44198 -312.44198 -25.022267 -54.686806 -27.375582 6.9955869 -312.44198 0 659700 -312.44214 -312.44214 -0.14761886 0.75991999 -1.2017386 -0.0010379861 -312.44214 0 659800 -312.44214 -312.44214 2.4582981 3.0517526 4.2284432 0.094698402 -312.44214 0 659900 -312.44214 -312.44214 0.00014185893 0.0017622412 -0.0022216907 0.00088502633 -312.44214 0 660000 -312.44214 -312.44214 0.00079580651 2.3131111e-05 0.0008434239 0.0015208645 -312.44214 0 660063 -312.44214 -312.44214 5.0495051e-05 4.5393425e-05 3.5390113e-05 7.0701616e-05 -312.44214 0 Loop time of 9.01638 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.437689091 -312.442142577 -312.442142577 Force two-norm initial, final = 1.03756 1.37397e-07 Force max component initial, final = 0.958296 8.59513e-08 Final line search alpha, max atom move = 1 8.59513e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9906 | 7.9906 | 7.9906 | 0.0 | 88.62 Neigh | 0.36112 | 0.36112 | 0.36112 | 0.0 | 4.01 Comm | 0.1914 | 0.1914 | 0.1914 | 0.0 | 2.12 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.01 Other | | 0.472 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 660063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660063 -312.56056 -312.56056 -165.45223 253.37031 39.792276 -789.51926 -312.56056 0 660100 -312.56481 -312.56481 -56.774517 -67.860324 30.58039 -133.04362 -312.56481 0 660200 -312.56528 -312.56528 -5.9490106 -15.954984 -36.377404 34.485356 -312.56528 0 660300 -312.56534 -312.56534 0.93045696 0.49770017 1.1438807 1.14979 -312.56534 0 660400 -312.56534 -312.56534 0.96674079 1.0064892 -0.25638706 2.1501202 -312.56534 0 660500 -312.56534 -312.56534 -0.0041473592 0.00021462941 -0.0052245038 -0.0074322033 -312.56534 0 660600 -312.56534 -312.56534 -0.0052718667 -0.0065757848 -0.0083927691 -0.00084704619 -312.56534 0 660700 -312.56534 -312.56534 -0.00031447692 -0.00053204663 -7.7134972e-05 -0.00033424915 -312.56534 0 660800 -312.56534 -312.56534 -2.2482998e-07 -1.1181915e-06 -5.5409685e-07 9.9779843e-07 -312.56534 0 660887 -312.56534 -312.56534 -1.1324602e-08 -5.7224289e-08 -3.5113374e-08 5.8363859e-08 -312.56534 0 Loop time of 14.2863 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.560564457 -312.56533955 -312.56533955 Force two-norm initial, final = 1.0447 1.11617e-10 Force max component initial, final = 0.959387 7.09338e-11 Final line search alpha, max atom move = 1 7.09338e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.659 | 12.659 | 12.659 | 0.0 | 88.61 Neigh | 0.65737 | 0.65737 | 0.65737 | 0.0 | 4.60 Comm | 0.23603 | 0.23603 | 0.23603 | 0.0 | 1.65 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.01 Other | | 0.7316 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 660887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660887 -312.68467 -312.68467 -151.0375 242.36277 86.95126 -782.42654 -312.68467 0 660900 -312.68824 -312.68824 -65.8045 89.677226 -146.68606 -140.40466 -312.68824 0 661000 -312.68942 -312.68942 -3.0895811 25.007001 -28.281959 -5.9937847 -312.68942 0 661100 -312.68951 -312.68951 4.5878711 2.3730266 3.8454955 7.545091 -312.68951 0 661200 -312.68952 -312.68952 0.40794498 1.238468 -0.93987031 0.92523724 -312.68952 0 661300 -312.68952 -312.68952 -0.10961224 -0.35379305 0.98237568 -0.95741935 -312.68952 0 661400 -312.68952 -312.68952 -0.028622483 0.37285185 0.075252869 -0.53397217 -312.68952 0 661500 -312.68952 -312.68952 0.0045237509 0.0092641242 -0.0017137736 0.006020902 -312.68952 0 661600 -312.68952 -312.68952 -1.0501719e-05 7.8895774e-06 5.6480088e-06 -4.5042743e-05 -312.68952 0 661700 -312.68952 -312.68952 1.4870314e-08 -1.7567103e-07 -3.2911068e-08 2.5319304e-07 -312.68952 0 661778 -312.68952 -312.68952 -1.8941748e-08 -3.3236854e-08 1.3274553e-08 -3.6862942e-08 -312.68952 0 Loop time of 15.5215 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.684669142 -312.689519832 -312.689519832 Force two-norm initial, final = 1.03717 6.30203e-11 Force max component initial, final = 0.950501 4.47915e-11 Final line search alpha, max atom move = 1 4.47915e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.752 | 13.752 | 13.752 | 0.0 | 88.60 Neigh | 0.58275 | 0.58275 | 0.58275 | 0.0 | 3.75 Comm | 0.2729 | 0.2729 | 0.2729 | 0.0 | 1.76 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.14 Other | | 0.8916 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 661778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661778 -312.80369 -312.80369 -142.21652 199.03511 114.92516 -740.60984 -312.80369 0 661800 -312.80744 -312.80744 -11.077996 49.622938 -144.99259 62.135667 -312.80744 0 661900 -312.80815 -312.80815 -1.4660806 -1.2892492 -9.6687295 6.559737 -312.80815 0 662000 -312.80818 -312.80818 -0.68698343 -2.014493 0.78224724 -0.82870453 -312.80818 0 662100 -312.80818 -312.80818 -0.094084379 0.7921181 0.05283881 -1.12721 -312.80818 0 662200 -312.80818 -312.80818 -0.071807924 -0.09762813 -0.0097623043 -0.10803334 -312.80818 0 662300 -312.80818 -312.80818 0.024612656 0.0020888184 -0.0066860514 0.078435202 -312.80818 0 662400 -312.80818 -312.80818 -0.019532158 -0.0052798078 -0.018480293 -0.034836372 -312.80818 0 662500 -312.80818 -312.80818 0.0065925954 0.005815649 0.01669622 -0.0027340831 -312.80818 0 662600 -312.80818 -312.80818 -8.908228e-07 -1.3357617e-06 -2.593604e-06 1.2568973e-06 -312.80818 0 662700 -312.80818 -312.80818 -3.6697486e-09 -1.1885951e-09 1.2871107e-08 -2.2691758e-08 -312.80818 0 662702 -312.80818 -312.80818 -4.8594481e-08 -5.0261904e-08 -7.0663578e-08 -2.485796e-08 -312.80818 0 Loop time of 15.8305 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.803685435 -312.808181181 -312.808181181 Force two-norm initial, final = 0.977525 1.11627e-10 Force max component initial, final = 0.899474 8.58005e-11 Final line search alpha, max atom move = 1 8.58005e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.94 | 13.94 | 13.94 | 0.0 | 88.06 Neigh | 0.53808 | 0.53808 | 0.53808 | 0.0 | 3.40 Comm | 0.46337 | 0.46337 | 0.46337 | 0.0 | 2.93 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0019431 | 0.0019431 | 0.0019431 | 0.0 | 0.01 Other | | 0.887 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 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 : 662702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662702 -312.9114 -312.9114 -180.77867 94.129244 122.59669 -759.06193 -312.9114 0 662800 -312.91562 -312.91562 3.1031334 41.48313 4.4731138 -36.646843 -312.91562 0 662900 -312.91572 -312.91572 -3.3220364 -0.3359788 -6.3393655 -3.2907648 -312.91572 0 663000 -312.91573 -312.91573 -0.72288221 0.80021303 -0.88224252 -2.0866171 -312.91573 0 663100 -312.91573 -312.91573 0.13083916 0.38055655 0.12789686 -0.11593594 -312.91573 0 663200 -312.91573 -312.91573 -0.047765545 -0.022379207 -0.083136994 -0.037780433 -312.91573 0 663300 -312.91573 -312.91573 -0.011334097 -0.009297803 -0.013586544 -0.011117945 -312.91573 0 663361 -312.91573 -312.91573 0.0014028428 0.0015328749 0.0012262476 0.0014494057 -312.91573 0 Loop time of 11.4492 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.911398435 -312.915733475 -312.915733475 Force two-norm initial, final = 0.971604 4.23322e-06 Force max component initial, final = 0.921672 1.86043e-06 Final line search alpha, max atom move = 1 1.86043e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9775 | 9.9775 | 9.9775 | 0.0 | 87.15 Neigh | 0.55442 | 0.55442 | 0.55442 | 0.0 | 4.84 Comm | 0.28312 | 0.28312 | 0.28312 | 0.0 | 2.47 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.01 Other | | 0.6326 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663361 -313.00313 -313.00313 -160.83934 -29.065665 135.54856 -589.00093 -313.00313 0 663400 -313.0062 -313.0062 -49.968838 -101.72929 -7.4489087 -40.728317 -313.0062 0 663500 -313.00651 -313.00651 -2.4003382 -0.89339269 -2.090169 -4.2174527 -313.00651 0 663600 -313.00653 -313.00653 -2.5457588 -3.5664962 -4.349468 0.27868783 -313.00653 0 663700 -313.00653 -313.00653 2.1823478 3.0668992 3.1862953 0.29384875 -313.00653 0 663800 -313.00653 -313.00653 0.29140846 -0.10782729 -0.033784588 1.0158373 -313.00653 0 663900 -313.00653 -313.00653 0.22338978 0.026822188 -0.026364622 0.66971178 -313.00653 0 664000 -313.00653 -313.00653 0.1985701 0.055445919 0.0083511917 0.5319132 -313.00653 0 664100 -313.00653 -313.00653 -2.6469902e-05 0.0021883194 -0.00063433536 -0.0016333938 -313.00653 0 664200 -313.00653 -313.00653 0.00031687909 -0.00040490658 0.00016738076 0.0011881631 -313.00653 0 664236 -313.00653 -313.00653 0.00059621127 -0.00070312188 0.00019074784 0.0023010078 -313.00653 0 Loop time of 14.9352 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.00313078 -313.006527463 -313.006527463 Force two-norm initial, final = 0.762481 4.76139e-06 Force max component initial, final = 0.714972 2.79357e-06 Final line search alpha, max atom move = 1 2.79357e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.144 | 13.144 | 13.144 | 0.0 | 88.00 Neigh | 0.61381 | 0.61381 | 0.61381 | 0.0 | 4.11 Comm | 0.28914 | 0.28914 | 0.28914 | 0.0 | 1.94 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.01 Other | | 0.8866 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 105 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 : 664236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664236 -313.07301 -313.07301 -121.88053 -45.614919 229.49099 -549.51766 -313.07301 0 664300 -313.07491 -313.07491 -27.742358 -19.398247 -25.599129 -38.229698 -313.07491 0 664400 -313.075 -313.075 2.7534693 5.8372961 -4.8790038 7.3021156 -313.075 0 664500 -313.07501 -313.07501 -1.1260072 -2.2088355 -0.14843478 -1.0207512 -313.07501 0 664600 -313.07501 -313.07501 0.61807246 0.43421955 0.62316247 0.79683536 -313.07501 0 664700 -313.07501 -313.07501 0.24069526 0.49922442 0.04719064 0.17567073 -313.07501 0 664800 -313.07501 -313.07501 -0.0064871539 -0.041907323 0.002023816 0.020422045 -313.07501 0 664900 -313.07501 -313.07501 0.00013712556 0.0033818575 -0.0026738607 -0.00029662011 -313.07501 0 665000 -313.07501 -313.07501 8.9320452e-06 1.0039915e-05 1.0394262e-05 6.3619593e-06 -313.07501 0 665063 -313.07501 -313.07501 2.4492973e-08 4.5639934e-08 9.421414e-09 1.8417572e-08 -313.07501 0 Loop time of 14.1509 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.073005519 -313.075009726 -313.075009726 Force two-norm initial, final = 0.74128 6.83346e-11 Force max component initial, final = 0.666817 5.53715e-11 Final line search alpha, max atom move = 1 5.53715e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.713 | 12.713 | 12.713 | 0.0 | 89.84 Neigh | 0.40122 | 0.40122 | 0.40122 | 0.0 | 2.84 Comm | 0.26591 | 0.26591 | 0.26591 | 0.0 | 1.88 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.01 Other | | 0.7692 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665063 -313.11514 -313.11514 -21.810605 -126.09754 279.22147 -218.55575 -313.11514 0 665100 -313.11564 -313.11564 -21.416824 -7.9452231 1.4506517 -57.755902 -313.11564 0 665200 -313.11569 -313.11569 1.5594218 2.6081916 6.1550455 -4.0849717 -313.11569 0 665300 -313.1157 -313.1157 -0.11280362 -3.2454831 2.5349827 0.37208959 -313.1157 0 665400 -313.11571 -313.11571 -1.2055041 -0.7978408 -1.0117559 -1.8069158 -313.11571 0 665500 -313.11571 -313.11571 0.76074012 1.283643 0.85173178 0.14684555 -313.11571 0 665600 -313.11571 -313.11571 0.045734514 0.092611852 0.051574816 -0.0069831261 -313.11571 0 665700 -313.11571 -313.11571 -0.00034425369 0.010415253 0.028096745 -0.039544759 -313.11571 0 665800 -313.11571 -313.11571 -0.0021709758 -0.0024724702 -0.0027793502 -0.0012611069 -313.11571 0 665900 -313.11571 -313.11571 -2.0714615e-09 -2.0403319e-08 -1.4887141e-08 2.9076076e-08 -313.11571 0 666000 -313.11571 -313.11571 -3.915419e-09 4.2968719e-09 1.7841271e-09 -1.7827256e-08 -313.11571 0 666021 -313.11571 -313.11571 -1.1087274e-09 -9.5134966e-10 -7.0685995e-10 -1.6679727e-09 -313.11571 0 Loop time of 16.181 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.115138026 -313.11570583 -313.11570583 Force two-norm initial, final = 0.465126 3.52666e-12 Force max component initial, final = 0.338759 2.02389e-12 Final line search alpha, max atom move = 1 2.02389e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.473 | 14.473 | 14.473 | 0.0 | 89.45 Neigh | 0.38421 | 0.38421 | 0.38421 | 0.0 | 2.37 Comm | 0.39378 | 0.39378 | 0.39378 | 0.0 | 2.43 Output | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.13 Modify | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 0.01 Other | | 0.9072 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 666021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666021 -313.12832 -313.12832 -14.901524 -226.10218 262.66426 -81.266652 -313.12832 0 666100 -313.12847 -313.12847 -0.2912423 2.2273478 -0.85068285 -2.2503918 -313.12847 0 666200 -313.12847 -313.12847 0.69473351 1.29663 0.63406222 0.15350834 -313.12847 0 666300 -313.12847 -313.12847 -0.077934076 -0.075377556 -0.065008551 -0.093416122 -313.12847 0 666400 -313.12847 -313.12847 -0.099625413 -0.34113297 0.11455569 -0.072298961 -313.12847 0 666500 -313.12847 -313.12847 -0.0039302429 -0.0051248518 -0.0039717403 -0.0026941364 -313.12847 0 666600 -313.12847 -313.12847 6.6489363e-06 4.1766416e-06 1.873504e-05 -2.964873e-06 -313.12847 0 666700 -313.12847 -313.12847 -1.907604e-07 2.7153604e-07 8.8828437e-07 -1.7321016e-06 -313.12847 0 666797 -313.12847 -313.12847 -5.6468975e-09 5.1058792e-09 -6.0928548e-09 -1.5953717e-08 -313.12847 0 Loop time of 12.7188 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.128324979 -313.128471775 -313.128471775 Force two-norm initial, final = 0.433156 2.90367e-11 Force max component initial, final = 0.318644 1.93544e-11 Final line search alpha, max atom move = 1 1.93544e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 90.65 Neigh | 0.093681 | 0.093681 | 0.093681 | 0.0 | 0.74 Comm | 0.19592 | 0.19592 | 0.19592 | 0.0 | 1.54 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.01 Other | | 0.8982 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666797 -313.11522 -313.11522 -22.953383 -342.35826 231.84189 41.65622 -313.11522 0 666800 -313.11533 -313.11533 1.9528917 -12.975304 -13.474142 32.308121 -313.11533 0 666900 -313.11535 -313.11535 0.13239758 -1.3392951 1.2968141 0.43967383 -313.11535 0 667000 -313.11535 -313.11535 -0.26658432 -0.55972914 -0.10108868 -0.13893514 -313.11535 0 667100 -313.11535 -313.11535 -0.047760017 -0.14993819 -0.0042086717 0.010866813 -313.11535 0 667200 -313.11535 -313.11535 -0.00030448366 -0.0022567366 -0.0013081165 0.0026514022 -313.11535 0 667300 -313.11535 -313.11535 -4.7279998e-08 2.9102991e-06 -2.5820321e-06 -4.7010706e-07 -313.11535 0 667377 -313.11535 -313.11535 7.5135987e-09 -8.359126e-08 -1.038615e-07 2.0999355e-07 -313.11535 0 Loop time of 9.56991 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.115219187 -313.115353888 -313.115353888 Force two-norm initial, final = 0.504743 3.0551e-10 Force max component initial, final = 0.415313 2.54725e-10 Final line search alpha, max atom move = 1 2.54725e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7756 | 8.7756 | 8.7756 | 0.0 | 91.70 Neigh | 0.049277 | 0.049277 | 0.049277 | 0.0 | 0.51 Comm | 0.23891 | 0.23891 | 0.23891 | 0.0 | 2.50 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.01 Other | | 0.5047 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 667377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667377 -313.08222 -313.08222 14.579739 -361.97668 235.89728 169.81862 -313.08222 0 667400 -313.0826 -313.0826 -11.263929 -36.54066 -2.2444969 4.9933715 -313.0826 0 667500 -313.08263 -313.08263 -0.95042807 -0.67966353 -0.43717921 -1.7344415 -313.08263 0 667600 -313.08263 -313.08263 -0.084046985 -0.078886393 -0.1046418 -0.068612763 -313.08263 0 667700 -313.08263 -313.08263 -0.004467799 0.031980339 -0.0073996081 -0.037984128 -313.08263 0 667800 -313.08263 -313.08263 -4.9174552e-05 -3.4886645e-05 -4.7448044e-05 -6.5188967e-05 -313.08263 0 667815 -313.08263 -313.08263 -1.4105055e-09 1.6205147e-06 -1.5365639e-06 -8.8182289e-08 -313.08263 0 Loop time of 7.46343 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.082220387 -313.082632318 -313.082632318 Force two-norm initial, final = 0.56753 3.06364e-09 Force max component initial, final = 0.439099 1.96651e-09 Final line search alpha, max atom move = 1 1.96651e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7832 | 6.7832 | 6.7832 | 0.0 | 90.89 Neigh | 0.14261 | 0.14261 | 0.14261 | 0.0 | 1.91 Comm | 0.065868 | 0.065868 | 0.065868 | 0.0 | 0.88 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.4707 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 32 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 : 667815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667815 -313.03692 -313.03692 96.472077 -294.77872 268.58346 315.6115 -313.03692 0 667900 -313.03788 -313.03788 1.473616 2.1982769 2.0368293 0.18574185 -313.03788 0 668000 -313.0379 -313.0379 -0.26085514 -1.7408042 0.30152806 0.65671068 -313.0379 0 668100 -313.0379 -313.0379 -0.44167165 -0.42715886 -0.52263635 -0.37521973 -313.0379 0 668200 -313.0379 -313.0379 -1.3684124 -1.9682637 -0.82530533 -1.3116682 -313.0379 0 668300 -313.03791 -313.03791 -0.04501171 -0.14227882 -0.15574759 0.16299128 -313.03791 0 668400 -313.03791 -313.03791 -0.26607261 -0.20643038 -0.29777874 -0.29400871 -313.03791 0 668500 -313.03791 -313.03791 0.58676531 0.60109543 0.60934395 0.54985656 -313.03791 0 668600 -313.03791 -313.03791 -0.074848126 -0.18241615 0.0025059895 -0.044634215 -313.03791 0 668700 -313.03791 -313.03791 0.33823237 0.27365919 0.2079733 0.5330646 -313.03791 0 668800 -313.03791 -313.03791 -0.021077703 -0.015796628 -0.040390979 -0.0070455024 -313.03791 0 668900 -313.03791 -313.03791 -0.0034997984 -0.0090609161 0.018898549 -0.020337028 -313.03791 0 668991 -313.03791 -313.03791 0.00017993952 0.00015341748 0.00041035169 -2.3950626e-05 -313.03791 0 Loop time of 19.5668 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.036918059 -313.037905375 -313.037905375 Force two-norm initial, final = 0.625884 5.46105e-07 Force max component initial, final = 0.382864 4.97769e-07 Final line search alpha, max atom move = 1 4.97769e-07 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.81 | 17.81 | 17.81 | 0.0 | 91.02 Neigh | 0.28317 | 0.28317 | 0.28317 | 0.0 | 1.45 Comm | 0.32135 | 0.32135 | 0.32135 | 0.0 | 1.64 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.022692 | 0.022692 | 0.022692 | 0.0 | 0.12 Other | | 1.129 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668991 -312.98677 -312.98677 116.09221 -268.01982 239.22387 377.07258 -312.98677 0 669000 -312.98757 -312.98757 35.517728 21.266851 -4.8636968 90.150029 -312.98757 0 669100 -312.98785 -312.98785 1.0460865 0.62521225 0.14809213 2.364955 -312.98785 0 669200 -312.98786 -312.98786 -0.93048401 0.15761044 -0.88119141 -2.0678711 -312.98786 0 669300 -312.98786 -312.98786 -0.12791753 -0.14683235 0.20949361 -0.44641386 -312.98786 0 669400 -312.98786 -312.98786 -0.015227912 -0.050198442 0.0041051673 0.00040953959 -312.98786 0 669500 -312.98786 -312.98786 -0.0037287049 0.0056280697 -0.009246201 -0.0075679833 -312.98786 0 669532 -312.98786 -312.98786 -0.00023726069 -0.00037472319 0.00016661394 -0.00050367283 -312.98786 0 Loop time of 9.53058 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.986768825 -312.987860964 -312.987860964 Force two-norm initial, final = 0.64328 1.48955e-06 Force max component initial, final = 0.457506 6.11066e-07 Final line search alpha, max atom move = 1 6.11066e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1974 | 8.1974 | 8.1974 | 0.0 | 86.01 Neigh | 0.49528 | 0.49528 | 0.49528 | 0.0 | 5.20 Comm | 0.219 | 0.219 | 0.219 | 0.0 | 2.30 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.01 Other | | 0.6176 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669532 -312.93743 -312.93743 155.34277 -255.95761 230.97384 491.01209 -312.93743 0 669600 -312.93879 -312.93879 7.7483586 -2.8300157 7.776032 18.299059 -312.93879 0 669700 -312.93888 -312.93888 -1.281198 -1.9055508 -0.30027036 -1.6377729 -312.93888 0 669800 -312.9389 -312.9389 -6.6051441 -8.9233535 -4.2600262 -6.6320525 -312.9389 0 669900 -312.9389 -312.9389 0.91970601 1.1150456 1.4075823 0.23649008 -312.9389 0 670000 -312.9389 -312.9389 -0.10153816 0.09734767 -0.0049398384 -0.39702231 -312.9389 0 670100 -312.9389 -312.9389 -0.043290864 -0.030034251 -0.030517177 -0.069321164 -312.9389 0 670200 -312.9389 -312.9389 0.0050839515 0.0096422587 0.0084795425 -0.0028699468 -312.9389 0 670300 -312.9389 -312.9389 -2.0924758e-06 1.1903903e-05 1.7199649e-05 -3.5380979e-05 -312.9389 0 670369 -312.9389 -312.9389 2.8999968e-06 3.3778943e-06 1.0857985e-06 4.2362977e-06 -312.9389 0 Loop time of 14.2591 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.937430802 -312.938903272 -312.938903272 Force two-norm initial, final = 0.738965 7.27467e-09 Force max component initial, final = 0.595855 5.14049e-09 Final line search alpha, max atom move = 1 5.14049e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.56 | 12.56 | 12.56 | 0.0 | 88.08 Neigh | 0.5956 | 0.5956 | 0.5956 | 0.0 | 4.18 Comm | 0.2874 | 0.2874 | 0.2874 | 0.0 | 2.02 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.01 Other | | 0.8144 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670369 -312.89584 -312.89584 37.436411 -318.30179 114.73372 315.8773 -312.89584 0 670400 -312.89651 -312.89651 -4.0444331 -0.67485149 -5.0780196 -6.3804281 -312.89651 0 670500 -312.89658 -312.89658 1.9985247 5.9109534 -0.3819482 0.46656895 -312.89658 0 670600 -312.8966 -312.8966 0.61244014 0.63298648 -0.30266525 1.5069992 -312.8966 0 670700 -312.8966 -312.8966 -0.032771959 0.15185666 0.75410758 -1.0042801 -312.8966 0 670800 -312.8966 -312.8966 -0.010319082 -0.01314472 0.022699909 -0.040512435 -312.8966 0 670900 -312.8966 -312.8966 -0.00079346955 -0.00032286433 -0.0014972718 -0.00056027254 -312.8966 0 670998 -312.8966 -312.8966 -4.2726165e-05 -1.2475513e-05 -8.0144042e-05 -3.5558938e-05 -312.8966 0 Loop time of 10.6393 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.89583805 -312.896597508 -312.896597508 Force two-norm initial, final = 0.570811 1.32891e-07 Force max component initial, final = 0.386384 9.72807e-08 Final line search alpha, max atom move = 1 9.72807e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4877 | 9.4877 | 9.4877 | 0.0 | 89.18 Neigh | 0.18399 | 0.18399 | 0.18399 | 0.0 | 1.73 Comm | 0.15507 | 0.15507 | 0.15507 | 0.0 | 1.46 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.01 Other | | 0.8111 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 670998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670998 -312.86277 -312.86277 26.197892 -252.7738 73.640371 257.72711 -312.86277 0 671000 -312.86285 -312.86285 42.412632 64.580622 24.430542 38.226732 -312.86285 0 671100 -312.86326 -312.86326 -1.0143079 -0.27229978 -1.4414671 -1.3291569 -312.86326 0 671200 -312.86326 -312.86326 -0.35326182 -0.15375881 2.0405719 -2.9465986 -312.86326 0 671300 -312.86326 -312.86326 -0.53134153 -0.09358614 -0.56807357 -0.93236489 -312.86326 0 671400 -312.86326 -312.86326 -0.43885958 -0.6953703 -0.64136703 0.020158605 -312.86326 0 671500 -312.86326 -312.86326 0.15305221 0.19778069 0.057863538 0.2035124 -312.86326 0 671600 -312.86326 -312.86326 0.046621982 0.15200357 0.017926273 -0.030063896 -312.86326 0 671700 -312.86326 -312.86326 0.043255495 0.041149404 0.049969661 0.03864742 -312.86326 0 671798 -312.86326 -312.86326 -0.0003419585 7.5326125e-05 0.0021525466 -0.0032537482 -312.86326 0 Loop time of 13.3351 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.862773269 -312.863261236 -312.863261236 Force two-norm initial, final = 0.454487 6.99541e-06 Force max component initial, final = 0.312882 3.94956e-06 Final line search alpha, max atom move = 1 3.94956e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.119 | 12.119 | 12.119 | 0.0 | 90.88 Neigh | 0.27876 | 0.27876 | 0.27876 | 0.0 | 2.09 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 1.07 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.17 Other | | 0.7725 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 671798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671798 -312.84109 -312.84109 -1.3018699 -142.60401 27.621475 111.07693 -312.84109 0 671800 -312.84111 -312.84111 -7.0446926 16.379145 -61.678494 24.165271 -312.84111 0 671900 -312.84124 -312.84124 0.55818695 0.66509998 0.60060167 0.40885919 -312.84124 0 672000 -312.84124 -312.84124 -0.029808708 -0.3627269 -0.033640133 0.30694091 -312.84124 0 672100 -312.84124 -312.84124 -0.015090122 0.032007346 -0.16420424 0.086926528 -312.84124 0 672200 -312.84124 -312.84124 0.005238502 0.031349316 -0.021788023 0.0061542138 -312.84124 0 672300 -312.84124 -312.84124 1.7568544e-07 -1.4585273e-06 -5.7137085e-07 2.5569545e-06 -312.84124 0 672400 -312.84124 -312.84124 1.7095585e-08 -7.6301483e-08 -5.2004096e-08 1.7959233e-07 -312.84124 0 672500 -312.84124 -312.84124 -2.6512221e-09 -3.2847739e-09 -2.6695905e-09 -1.9993019e-09 -312.84124 0 672523 -312.84124 -312.84124 3.6695594e-09 1.3542855e-08 -3.0981725e-09 5.6399611e-10 -312.84124 0 Loop time of 11.9692 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.841088325 -312.84123783 -312.84123783 Force two-norm initial, final = 0.227993 1.71941e-11 Force max component initial, final = 0.173129 1.64435e-11 Final line search alpha, max atom move = 1 1.64435e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.908 | 10.908 | 10.908 | 0.0 | 91.13 Neigh | 0.1327 | 0.1327 | 0.1327 | 0.0 | 1.11 Comm | 0.16189 | 0.16189 | 0.16189 | 0.0 | 1.35 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.01 Other | | 0.7649 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 672523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672523 -312.83189 -312.83189 23.832642 -23.042592 31.934502 62.606017 -312.83189 0 672600 -312.83193 -312.83193 0.98856477 0.29393993 2.7927418 -0.12098746 -312.83193 0 672700 -312.83193 -312.83193 0.011890808 -0.0041903093 -0.029737141 0.069599875 -312.83193 0 672800 -312.83193 -312.83193 -0.0030286447 -0.0044372606 0.020840001 -0.025488675 -312.83193 0 672842 -312.83193 -312.83193 -0.039257105 -0.025049356 -0.043831505 -0.048890453 -312.83193 0 Loop time of 5.26758 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.831886879 -312.83192749 -312.83192749 Force two-norm initial, final = 0.0935786 8.58676e-05 Force max component initial, final = 0.0760073 5.93558e-05 Final line search alpha, max atom move = 1 5.93558e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7232 | 4.7232 | 4.7232 | 0.0 | 89.67 Neigh | 0.046794 | 0.046794 | 0.046794 | 0.0 | 0.89 Comm | 0.058131 | 0.058131 | 0.058131 | 0.0 | 1.10 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.01 Other | | 0.4387 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672842 -312.83689 -312.83689 -21.066166 -17.216206 -12.802288 -33.180004 -312.83689 0 672900 -312.83691 -312.83691 0.107597 0.31369553 0.029209975 -0.02011451 -312.83691 0 673000 -312.83691 -312.83691 0.14898974 0.33341812 0.14839511 -0.034844002 -312.83691 0 673100 -312.83691 -312.83691 0.053813314 0.056859121 0.26126239 -0.15668157 -312.83691 0 673200 -312.83691 -312.83691 0.00015633723 0.10558455 0.015882518 -0.12099806 -312.83691 0 673300 -312.83691 -312.83691 1.3314541e-06 0.00028014194 0.00028277293 -0.0005589205 -312.83691 0 673400 -312.83691 -312.83691 2.0093911e-08 -7.0641561e-07 8.2765798e-07 -6.0960639e-08 -312.83691 0 673466 -312.83691 -312.83691 -8.2907572e-09 3.4479372e-08 -2.1681937e-08 -3.7669707e-08 -312.83691 0 Loop time of 10.3289 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.836894874 -312.836907828 -312.836907828 Force two-norm initial, final = 0.0499599 7.64209e-11 Force max component initial, final = 0.0402838 4.57342e-11 Final line search alpha, max atom move = 1 4.57342e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4687 | 9.4687 | 9.4687 | 0.0 | 91.67 Neigh | 0.027399 | 0.027399 | 0.027399 | 0.0 | 0.27 Comm | 0.19205 | 0.19205 | 0.19205 | 0.0 | 1.86 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.021663 | 0.021663 | 0.021663 | 0.0 | 0.21 Other | | 0.6189 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5013 ave 5013 max 5013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673466 -312.85591 -312.85591 -52.152084 55.499271 -65.664562 -146.29096 -312.85591 0 673500 -312.85604 -312.85604 2.0569695 5.0139479 -2.3433448 3.5003055 -312.85604 0 673600 -312.85606 -312.85606 -2.3102464 0.51435758 -4.272391 -3.1727057 -312.85606 0 673700 -312.85606 -312.85606 0.2778638 0.44268335 0.67601774 -0.2851097 -312.85606 0 673800 -312.85606 -312.85606 -0.16019856 -0.10287672 -0.25503948 -0.12267947 -312.85606 0 673881 -312.85606 -312.85606 -0.0032315169 -0.0052297856 -0.0060424763 0.0015777113 -312.85606 0 Loop time of 7.04401 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.855911644 -312.856061914 -312.856061914 Force two-norm initial, final = 0.210607 1.14043e-05 Force max component initial, final = 0.177607 7.33571e-06 Final line search alpha, max atom move = 1 7.33571e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3331 | 6.3331 | 6.3331 | 0.0 | 89.91 Neigh | 0.12056 | 0.12056 | 0.12056 | 0.0 | 1.71 Comm | 0.18312 | 0.18312 | 0.18312 | 0.0 | 2.60 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.01 Other | | 0.4062 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 673881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673881 -312.88745 -312.88745 -67.313178 132.57476 -109.19595 -225.31835 -312.88745 0 673900 -312.88774 -312.88774 -17.997227 -48.093938 4.7396561 -10.637398 -312.88774 0 674000 -312.88781 -312.88781 -7.260672 -1.0720135 -12.920475 -7.7895274 -312.88781 0 674100 -312.88781 -312.88781 1.4421362 0.25887729 2.8301074 1.2374239 -312.88781 0 674200 -312.88781 -312.88781 -0.82052846 -1.2856142 0.035919508 -1.2118907 -312.88781 0 674300 -312.88781 -312.88781 -0.18037714 -0.14963264 -0.2410687 -0.15043006 -312.88781 0 674400 -312.88781 -312.88781 -8.3580687e-05 0.00047576353 0.0001286089 -0.00085511449 -312.88781 0 674500 -312.88781 -312.88781 6.7795919e-06 4.6201443e-05 -1.9234389e-05 -6.6282786e-06 -312.88781 0 674600 -312.88781 -312.88781 -7.7030752e-07 -1.0645796e-06 -9.5131193e-07 -2.9503098e-07 -312.88781 0 674690 -312.88781 -312.88781 1.3869956e-08 2.5554633e-08 3.0759698e-08 -1.4704463e-08 -312.88781 0 Loop time of 13.4942 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.887450027 -312.887814137 -312.887814137 Force two-norm initial, final = 0.351139 5.70063e-11 Force max component initial, final = 0.273531 3.73409e-11 Final line search alpha, max atom move = 1 3.73409e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.404 | 12.404 | 12.404 | 0.0 | 91.92 Neigh | 0.20826 | 0.20826 | 0.20826 | 0.0 | 1.54 Comm | 0.18798 | 0.18798 | 0.18798 | 0.0 | 1.39 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.01 Other | | 0.6924 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 52 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 : 674690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674690 -312.9291 -312.9291 -52.16173 243.53999 -141.70714 -258.31805 -312.9291 0 674700 -312.92955 -312.92955 62.42539 120.72874 23.529041 43.018393 -312.92955 0 674800 -312.92968 -312.92968 2.0823097 5.5114943 1.9437026 -1.2082677 -312.92968 0 674900 -312.92968 -312.92968 0.075817951 0.070136154 0.026201973 0.13111573 -312.92968 0 675000 -312.92968 -312.92968 0.0015396043 0.02029041 -0.015015084 -0.00065651261 -312.92968 0 675100 -312.92968 -312.92968 -0.00027922198 -0.00017153284 -0.00020887368 -0.00045725941 -312.92968 0 675200 -312.92968 -312.92968 -1.9127148e-11 2.0443085e-08 2.0390596e-08 -4.0891062e-08 -312.92968 0 Loop time of 8.54862 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.929104895 -312.929677185 -312.929677185 Force two-norm initial, final = 0.472841 1.08872e-10 Force max component initial, final = 0.313561 4.96401e-11 Final line search alpha, max atom move = 1 4.96401e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6944 | 7.6944 | 7.6944 | 0.0 | 90.01 Neigh | 0.19509 | 0.19509 | 0.19509 | 0.0 | 2.28 Comm | 0.22928 | 0.22928 | 0.22928 | 0.0 | 2.68 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.01 Other | | 0.4286 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 675200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675200 -312.97715 -312.97715 -99.240063 231.75802 -197.00571 -332.4725 -312.97715 0 675300 -312.97803 -312.97803 -4.549098 -1.2873095 -4.927275 -7.4327094 -312.97803 0 675400 -312.97804 -312.97804 0.25470077 0.29505201 0.33217134 0.13687896 -312.97804 0 675500 -312.97804 -312.97804 0.063016312 0.027468583 0.046697371 0.11488298 -312.97804 0 675600 -312.97804 -312.97804 -0.004057787 -0.036987324 0.025870611 -0.0010566483 -312.97804 0 675700 -312.97804 -312.97804 0.015177622 0.0064615528 0.0077317405 0.031339574 -312.97804 0 675708 -312.97804 -312.97804 0.0073648517 0.00019095873 0.015878477 0.0060251195 -312.97804 0 Loop time of 8.7273 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.977152131 -312.978037901 -312.978037901 Force two-norm initial, final = 0.558 2.09065e-05 Force max component initial, final = 0.403542 1.92731e-05 Final line search alpha, max atom move = 1 1.92731e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7921 | 7.7921 | 7.7921 | 0.0 | 89.28 Neigh | 0.31566 | 0.31566 | 0.31566 | 0.0 | 3.62 Comm | 0.16985 | 0.16985 | 0.16985 | 0.0 | 1.95 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.01 Other | | 0.4486 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 675708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675708 -313.02861 -313.02861 -103.24966 268.78207 -231.55575 -346.97529 -313.02861 0 675800 -313.02959 -313.02959 -3.1313816 -1.5809087 -2.8091264 -5.0041097 -313.02959 0 675900 -313.02961 -313.02961 1.2485029 1.8839789 1.552029 0.3095007 -313.02961 0 676000 -313.02961 -313.02961 0.92863597 1.0735631 0.81825209 0.89409269 -313.02961 0 676100 -313.02961 -313.02961 -0.10618485 -1.7125006 0.99508105 0.398865 -313.02961 0 676200 -313.02961 -313.02961 -0.024748672 -0.094370929 -0.11637929 0.1365042 -313.02961 0 676300 -313.02961 -313.02961 0.0026088408 0.010465758 -0.006120172 0.0034809365 -313.02961 0 676400 -313.02961 -313.02961 -0.00021135857 -8.2094935e-05 -0.00016544931 -0.00038653146 -313.02961 0 676407 -313.02961 -313.02961 0.00025762173 0.00091985187 -0.0002844367 0.00013745 -313.02961 0 Loop time of 11.8773 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.028612865 -313.029609755 -313.029609755 Force two-norm initial, final = 0.613338 1.1909e-06 Force max component initial, final = 0.421086 1.11586e-06 Final line search alpha, max atom move = 1 1.11586e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 88.67 Neigh | 0.49233 | 0.49233 | 0.49233 | 0.0 | 4.15 Comm | 0.24619 | 0.24619 | 0.24619 | 0.0 | 2.07 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.01 Other | | 0.6053 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676407 -313.07707 -313.07707 -58.506982 358.38133 -241.37064 -292.53164 -313.07707 0 676500 -313.07789 -313.07789 6.4696402 11.915194 3.8589298 3.6347967 -313.07789 0 676600 -313.07791 -313.07791 4.6628445 4.2140487 6.9055166 2.868968 -313.07791 0 676700 -313.07791 -313.07791 -0.039526969 0.58175877 -0.62157583 -0.078763853 -313.07791 0 676800 -313.07791 -313.07791 -0.0029995659 -0.0060313274 -0.0054731149 0.0025057448 -313.07791 0 676900 -313.07791 -313.07791 7.2207384e-07 2.8204508e-06 3.2178095e-05 -3.2832324e-05 -313.07791 0 676988 -313.07791 -313.07791 -3.9996875e-07 4.4941826e-06 -6.175453e-07 -5.0765435e-06 -313.07791 0 Loop time of 9.94265 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.077073111 -313.077907834 -313.077907834 Force two-norm initial, final = 0.641874 1.2246e-08 Force max component initial, final = 0.434865 6.16062e-09 Final line search alpha, max atom move = 1 6.16062e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8237 | 8.8237 | 8.8237 | 0.0 | 88.75 Neigh | 0.31701 | 0.31701 | 0.31701 | 0.0 | 3.19 Comm | 0.20598 | 0.20598 | 0.20598 | 0.0 | 2.07 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.01 Other | | 0.5945 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 676988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676988 -313.11528 -313.11528 -72.027021 295.46318 -273.32934 -238.2149 -313.11528 0 677000 -313.11577 -313.11577 8.7756983 11.45567 -18.803939 33.675364 -313.11577 0 677100 -313.11587 -313.11587 2.4565939 11.427789 -1.6099983 -2.448009 -313.11587 0 677200 -313.11588 -313.11588 0.19625202 0.36402363 -0.30996743 0.53469986 -313.11588 0 677300 -313.11588 -313.11588 0.54993425 0.53550833 0.59969427 0.51460015 -313.11588 0 677400 -313.11588 -313.11588 -0.13924983 -0.63044383 -0.082652585 0.29534693 -313.11588 0 677500 -313.11588 -313.11588 -0.09014319 -0.055910165 -0.061245223 -0.15327418 -313.11588 0 677600 -313.11588 -313.11588 0.00019704528 0.00030037114 0.00040315761 -0.00011239292 -313.11588 0 677700 -313.11588 -313.11588 -1.7330612e-08 -3.3982334e-07 1.7172515e-07 1.1610635e-07 -313.11588 0 677714 -313.11588 -313.11588 -3.235216e-06 -3.2678183e-06 -3.1583403e-06 -3.2794894e-06 -313.11588 0 Loop time of 12.2848 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.115279945 -313.115875931 -313.115875931 Force two-norm initial, final = 0.57417 6.81994e-09 Force max component initial, final = 0.358489 3.97925e-09 Final line search alpha, max atom move = 1 3.97925e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 89.87 Neigh | 0.29324 | 0.29324 | 0.29324 | 0.0 | 2.39 Comm | 0.20153 | 0.20153 | 0.20153 | 0.0 | 1.64 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.01 Other | | 0.7485 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 677714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677714 -313.13806 -313.13806 -40.649311 346.82908 -242.11837 -226.65864 -313.13806 0 677800 -313.13843 -313.13843 -0.98116781 8.6765836 3.9557415 -15.575829 -313.13843 0 677900 -313.13844 -313.13844 1.1210533 0.064360257 2.4118093 0.88699023 -313.13844 0 678000 -313.13844 -313.13844 0.096196706 0.10356535 0.050525101 0.13449967 -313.13844 0 678100 -313.13844 -313.13844 -0.0011927775 0.042164851 0.026132937 -0.071876121 -313.13844 0 678200 -313.13844 -313.13844 -0.00010062067 0.0014894433 -0.0022576721 0.00046636681 -313.13844 0 678300 -313.13844 -313.13844 -3.5996996e-05 -4.1591913e-05 -3.8713903e-05 -2.7685171e-05 -313.13844 0 678395 -313.13844 -313.13844 -7.6106321e-08 1.5139796e-08 -2.6898084e-08 -2.1656068e-07 -313.13844 0 Loop time of 11.4214 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.138063444 -313.138436158 -313.138436158 Force two-norm initial, final = 0.584463 4.44093e-10 Force max component initial, final = 0.42077 2.62756e-10 Final line search alpha, max atom move = 1 2.62756e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 91.66 Neigh | 0.1591 | 0.1591 | 0.1591 | 0.0 | 1.39 Comm | 0.19734 | 0.19734 | 0.19734 | 0.0 | 1.73 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.01 Other | | 0.5939 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 678395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678395 -313.13808 -313.13808 -39.735496 247.63318 -269.69595 -97.143714 -313.13808 0 678400 -313.13818 -313.13818 -15.719087 -4.1645036 -86.208627 43.215871 -313.13818 0 678500 -313.13825 -313.13825 1.6435128 2.0890095 0.58200569 2.2595233 -313.13825 0 678600 -313.13825 -313.13825 1.2702955 0.015932898 0.74710507 3.0478487 -313.13825 0 678700 -313.13825 -313.13825 0.66073995 -0.93379861 1.1530779 1.7629405 -313.13825 0 678800 -313.13826 -313.13826 0.4144741 1.9418443 -0.22378526 -0.47463674 -313.13826 0 678900 -313.13826 -313.13826 0.20553236 -0.26408638 0.47959275 0.4010907 -313.13826 0 679000 -313.13826 -313.13826 -0.014904777 0.10575403 -0.078935893 -0.071532466 -313.13826 0 679100 -313.13826 -313.13826 -0.0099390735 -0.013312377 -0.006616392 -0.0098884518 -313.13826 0 679200 -313.13826 -313.13826 0.0011718983 0.00089722616 0.0012007481 0.0014177205 -313.13826 0 679300 -313.13826 -313.13826 4.4407364e-06 2.5942652e-06 2.8156559e-06 7.9122883e-06 -313.13826 0 679340 -313.13826 -313.13826 -1.4799491e-07 -6.3150791e-07 1.372652e-07 5.0257986e-08 -313.13826 0 Loop time of 15.8376 on 1 procs for 945 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.138084496 -313.138256456 -313.138256456 Force two-norm initial, final = 0.460034 8.05821e-10 Force max component initial, final = 0.327175 7.65849e-10 Final line search alpha, max atom move = 1 7.65849e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.4 | 14.4 | 14.4 | 0.0 | 90.92 Neigh | 0.13029 | 0.13029 | 0.13029 | 0.0 | 0.82 Comm | 0.28836 | 0.28836 | 0.28836 | 0.0 | 1.82 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.01 Other | | 1.017 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 679340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679340 -313.11047 -313.11047 34.539084 193.30429 -256.2415 166.55446 -313.11047 0 679400 -313.11077 -313.11077 -1.687408 -4.4768171 1.3942133 -1.9796202 -313.11077 0 679500 -313.11078 -313.11078 1.1860986 0.63557269 2.463582 0.45914113 -313.11078 0 679600 -313.11078 -313.11078 -0.095957116 0.22289879 -0.039240535 -0.4715296 -313.11078 0 679700 -313.11078 -313.11078 0.063904774 0.0489325 0.08492851 0.057853313 -313.11078 0 679800 -313.11078 -313.11078 -0.0011197155 -0.00083961287 0.0003482176 -0.0028677511 -313.11078 0 679900 -313.11078 -313.11078 -0.00034920318 0.00040562357 -0.0011056716 -0.0003475615 -313.11078 0 679922 -313.11078 -313.11078 -0.00025154856 -0.00016562527 -0.00037380206 -0.00021521834 -313.11078 0 Loop time of 9.81019 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.110467416 -313.110777644 -313.110777644 Force two-norm initial, final = 0.443144 6.21394e-07 Force max component initial, final = 0.310836 4.53578e-07 Final line search alpha, max atom move = 1 4.53578e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.926 | 8.926 | 8.926 | 0.0 | 90.99 Neigh | 0.19308 | 0.19308 | 0.19308 | 0.0 | 1.97 Comm | 0.20852 | 0.20852 | 0.20852 | 0.0 | 2.13 Output | 0.020632 | 0.020632 | 0.020632 | 0.0 | 0.21 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.01 Other | | 0.4607 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679922 -313.05404 -313.05404 137.2721 145.44222 -206.91812 473.29219 -313.05404 0 680000 -313.05546 -313.05546 2.1536522 2.0489001 1.4611593 2.9508973 -313.05546 0 680100 -313.05549 -313.05549 2.6732859 5.9589177 2.6095751 -0.54863492 -313.05549 0 680200 -313.05549 -313.05549 -1.3057338 -0.89816605 -0.34826754 -2.6707679 -313.05549 0 680300 -313.05549 -313.05549 0.41618512 -0.28723172 0.83800086 0.69778622 -313.05549 0 680400 -313.05549 -313.05549 -0.0086563743 -0.011972911 -0.18796469 0.17396847 -313.05549 0 680500 -313.05549 -313.05549 -0.00069941056 -0.062232404 -0.013443002 0.073577174 -313.05549 0 680600 -313.05549 -313.05549 0.0074335557 0.035076737 -0.0067403764 -0.0060356935 -313.05549 0 680700 -313.05549 -313.05549 7.406025e-05 -0.00059384796 0.00075429126 6.1737448e-05 -313.05549 0 680800 -313.05549 -313.05549 3.3881939e-09 9.6600578e-09 9.6354532e-10 -4.5902134e-10 -313.05549 0 680898 -313.05549 -313.05549 6.1688575e-09 -6.2003597e-09 3.3560663e-09 2.1350866e-08 -313.05549 0 Loop time of 16.3078 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.054042434 -313.055493805 -313.055493805 Force two-norm initial, final = 0.664627 2.7754e-11 Force max component initial, final = 0.574158 2.58982e-11 Final line search alpha, max atom move = 1 2.58982e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.758 | 14.758 | 14.758 | 0.0 | 90.50 Neigh | 0.33398 | 0.33398 | 0.33398 | 0.0 | 2.05 Comm | 0.27133 | 0.27133 | 0.27133 | 0.0 | 1.66 Output | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.13 Modify | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.01 Other | | 0.922 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680898 -312.97225 -312.97225 142.67515 62.012599 -179.21381 545.22665 -312.97225 0 680900 -312.97245 -312.97245 72.301731 93.61317 124.59022 -1.2981949 -312.97245 0 681000 -312.97481 -312.97481 -9.7007819 3.3426564 -17.928565 -14.516437 -312.97481 0 681100 -312.97484 -312.97484 -0.50655604 -0.88152855 -5.5688644 4.9307248 -312.97484 0 681200 -312.97484 -312.97484 -0.88612044 -0.81033896 -0.75838607 -1.0896363 -312.97484 0 681300 -312.97484 -312.97484 -0.0095790121 -0.04308121 -0.025653206 0.039997379 -312.97484 0 681400 -312.97485 -312.97485 -0.00092238483 -0.00058508133 -0.00063681619 -0.001545257 -312.97485 0 681500 -312.97485 -312.97485 -5.996185e-05 -6.276581e-05 -5.8140742e-05 -5.8978998e-05 -312.97485 0 681600 -312.97485 -312.97485 -5.1246424e-07 -1.8017365e-07 -1.2712485e-06 -8.5970565e-08 -312.97485 0 681700 -312.97485 -312.97485 -7.886313e-10 -8.8072207e-10 1.1004867e-09 -2.5856586e-09 -312.97485 0 681796 -312.97485 -312.97485 -9.2537181e-09 -2.0542666e-08 -3.8188428e-10 -6.8366038e-09 -312.97485 0 Loop time of 15.1541 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.972248888 -312.974845003 -312.974845003 Force two-norm initial, final = 0.725545 2.64648e-11 Force max component initial, final = 0.661545 2.49316e-11 Final line search alpha, max atom move = 1 2.49316e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.692 | 13.692 | 13.692 | 0.0 | 90.36 Neigh | 0.39912 | 0.39912 | 0.39912 | 0.0 | 2.63 Comm | 0.31732 | 0.31732 | 0.31732 | 0.0 | 2.09 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.15 Other | | 0.7226 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 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 : 681796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681796 -312.86997 -312.86997 142.43017 -71.632401 -159.911 658.8339 -312.86997 0 681800 -312.87219 -312.87219 12.492658 -67.275459 56.458659 48.294773 -312.87219 0 681900 -312.87338 -312.87338 1.0896474 -5.1696441 14.600399 -6.1618125 -312.87338 0 682000 -312.87338 -312.87338 0.00082973614 0.38234715 -0.48005624 0.10019829 -312.87338 0 682100 -312.87338 -312.87338 -0.11966066 -0.20841367 -0.23590176 0.085333444 -312.87338 0 682200 -312.87339 -312.87339 0.28663867 0.63204811 -0.22978854 0.45765645 -312.87339 0 682300 -312.87339 -312.87339 -0.12023261 -0.2921582 -0.20468664 0.136147 -312.87339 0 682400 -312.87339 -312.87339 -0.053519295 -0.11762386 -0.081872806 0.038938778 -312.87339 0 682500 -312.87339 -312.87339 0.005301579 0.23468056 -0.05778953 -0.16098629 -312.87339 0 682575 -312.87339 -312.87339 -0.00065415082 -0.0018455216 -0.0025182493 0.0024013184 -312.87339 0 Loop time of 13.068 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.869972629 -312.873385074 -312.873385074 Force two-norm initial, final = 0.860547 4.81424e-06 Force max component initial, final = 0.799589 3.05713e-06 Final line search alpha, max atom move = 1 3.05713e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.822 | 11.822 | 11.822 | 0.0 | 90.46 Neigh | 0.36141 | 0.36141 | 0.36141 | 0.0 | 2.77 Comm | 0.22422 | 0.22422 | 0.22422 | 0.0 | 1.72 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.01 Other | | 0.6588 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 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 : 682575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682575 -312.75247 -312.75247 176.68031 -137.66996 -128.54192 796.25281 -312.75247 0 682600 -312.75669 -312.75669 -11.89853 -15.6641 2.0074021 -22.038892 -312.75669 0 682700 -312.7571 -312.7571 -11.607548 -10.226198 -9.9358062 -14.660639 -312.7571 0 682800 -312.75711 -312.75711 0.20145809 -0.19418941 0.96563835 -0.16707466 -312.75711 0 682900 -312.75711 -312.75711 -0.039112725 0.4540823 -0.063301182 -0.5081193 -312.75711 0 683000 -312.75711 -312.75711 -0.0010126961 -0.0009853545 -0.00046751652 -0.0015852173 -312.75711 0 683100 -312.75711 -312.75711 1.7578673e-05 1.5270549e-05 6.6367429e-06 3.0828727e-05 -312.75711 0 683200 -312.75711 -312.75711 3.8720944e-07 1.2251279e-06 7.8450675e-07 -8.4800633e-07 -312.75711 0 683300 -312.75711 -312.75711 -1.7034882e-09 3.5080221e-09 3.049944e-10 -8.9234811e-09 -312.75711 0 683375 -312.75711 -312.75711 -4.760346e-10 4.1383505e-10 -6.2431287e-10 -1.217626e-09 -312.75711 0 Loop time of 13.5585 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.752466901 -312.75711456 -312.75711456 Force two-norm initial, final = 1.03062 4.02688e-12 Force max component initial, final = 0.966563 1.47775e-12 Final line search alpha, max atom move = 1 1.47775e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.082 | 12.082 | 12.082 | 0.0 | 89.11 Neigh | 0.47127 | 0.47127 | 0.47127 | 0.0 | 3.48 Comm | 0.35316 | 0.35316 | 0.35316 | 0.0 | 2.60 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.01 Other | | 0.6505 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 Neighbor list builds = 84 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 : 683375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683375 -312.62767 -312.62767 188.73274 -198.67809 -97.470088 862.34639 -312.62767 0 683400 -312.63245 -312.63245 -54.877487 -16.055622 -132.30695 -16.269888 -312.63245 0 683500 -312.63293 -312.63293 -0.64231415 0.19866413 0.22359177 -2.3491983 -312.63293 0 683600 -312.63294 -312.63294 0.418617 -0.87338594 1.786925 0.34231195 -312.63294 0 683700 -312.63294 -312.63294 -0.11440707 -0.12419971 0.068367895 -0.28738938 -312.63294 0 683800 -312.63294 -312.63294 -0.1010447 -0.11530775 -0.1361708 -0.051655548 -312.63294 0 683900 -312.63294 -312.63294 0.00012894745 0.00015249193 0.00058817354 -0.00035382311 -312.63294 0 684000 -312.63294 -312.63294 5.6614341e-06 5.7975691e-06 8.3327852e-06 2.8539481e-06 -312.63294 0 684100 -312.63294 -312.63294 1.0778281e-08 -6.8709594e-08 6.6427921e-08 3.4616517e-08 -312.63294 0 684131 -312.63294 -312.63294 1.0770273e-09 -4.3538499e-09 2.6615306e-08 -1.9030374e-08 -312.63294 0 Loop time of 12.8758 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.627666835 -312.632943643 -312.632943643 Force two-norm initial, final = 1.12058 4.20381e-11 Force max component initial, final = 1.04706 3.23254e-11 Final line search alpha, max atom move = 1 3.23254e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.404 | 11.404 | 11.404 | 0.0 | 88.57 Neigh | 0.42691 | 0.42691 | 0.42691 | 0.0 | 3.32 Comm | 0.16317 | 0.16317 | 0.16317 | 0.0 | 1.27 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.17 Other | | 0.8598 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 79 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 : 684131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684131 -312.50149 -312.50149 193.57089 -274.79949 -30.324412 885.83656 -312.50149 0 684200 -312.50676 -312.50676 -3.7004809 15.597543 -10.624916 -16.07407 -312.50676 0 684300 -312.50696 -312.50696 2.2067429 0.55250085 1.0907033 4.9770247 -312.50696 0 684400 -312.50697 -312.50697 -0.43481924 0.48225966 -0.72658645 -1.0601309 -312.50697 0 684500 -312.50697 -312.50697 -0.33230686 -0.085720771 -0.12958805 -0.78161176 -312.50697 0 684600 -312.50697 -312.50697 -0.032187088 -0.0069657982 -0.052415407 -0.037180058 -312.50697 0 684700 -312.50697 -312.50697 -0.0041726161 -0.0019584285 -0.0056180105 -0.0049414093 -312.50697 0 684800 -312.50697 -312.50697 -0.00029093823 -0.00023649772 -0.00036911613 -0.00026720083 -312.50697 0 684837 -312.50697 -312.50697 1.4102172e-05 1.5931477e-05 1.2869838e-05 1.3505201e-05 -312.50697 0 Loop time of 12.1838 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.501494431 -312.506966565 -312.506966565 Force two-norm initial, final = 1.16621 3.46782e-08 Force max component initial, final = 1.07589 1.93615e-08 Final line search alpha, max atom move = 1 1.93615e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.562 | 10.562 | 10.562 | 0.0 | 86.69 Neigh | 0.6667 | 0.6667 | 0.6667 | 0.0 | 5.47 Comm | 0.30568 | 0.30568 | 0.30568 | 0.0 | 2.51 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.01 Other | | 0.6476 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 116 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 : 684837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684837 -312.4816 -312.4816 -22.164244 -7.3888445 -166.1439 107.04001 -312.4816 0 684900 -312.48175 -312.48175 1.2060976 1.7416498 1.1333362 0.74330691 -312.48175 0 685000 -312.48175 -312.48175 0.70205218 0.81263764 0.6928268 0.6006921 -312.48175 0 685100 -312.48175 -312.48175 -0.17682184 0.10925592 0.27158811 -0.91130954 -312.48175 0 685200 -312.48175 -312.48175 -0.17012678 0.061820537 -0.68579486 0.11359398 -312.48175 0 685300 -312.48175 -312.48175 0.33637725 0.1306246 0.50599279 0.37251435 -312.48175 0 685400 -312.48175 -312.48175 0.0021653105 -0.048177522 -0.022882776 0.07755623 -312.48175 0 685500 -312.48175 -312.48175 0.010506191 0.0028645028 0.021968047 0.0066860245 -312.48175 0 685584 -312.48175 -312.48175 1.0130542e-06 -0.0005281578 0.0010801617 -0.00054896472 -312.48175 0 Loop time of 12.314 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.481603089 -312.481752144 -312.481752144 Force two-norm initial, final = 0.246307 1.61934e-06 Force max component initial, final = 0.201858 1.31248e-06 Final line search alpha, max atom move = 1 1.31248e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.307 | 11.307 | 11.307 | 0.0 | 91.82 Neigh | 0.034358 | 0.034358 | 0.034358 | 0.0 | 0.28 Comm | 0.17479 | 0.17479 | 0.17479 | 0.0 | 1.42 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.01 Other | | 0.796 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 685584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685584 -312.35131 -312.35131 181.72483 -274.6436 -43.821042 863.63914 -312.35131 0 685600 -312.35566 -312.35566 37.786223 153.11658 46.46051 -86.218417 -312.35566 0 685700 -312.35657 -312.35657 2.6648988 3.0998331 1.5673814 3.3274819 -312.35657 0 685800 -312.35659 -312.35659 1.559631 1.5362061 -0.59498467 3.7376715 -312.35659 0 685900 -312.35659 -312.35659 0.037009386 0.12128713 0.094568795 -0.10482777 -312.35659 0 686000 -312.35659 -312.35659 -0.034702467 -0.007730535 -0.14899436 0.0526175 -312.35659 0 686036 -312.35659 -312.35659 -0.010064266 -0.0084077197 -0.0096495023 -0.012135577 -312.35659 0 Loop time of 7.84905 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.351313358 -312.356587864 -312.356587864 Force two-norm initial, final = 1.14123 3.66618e-05 Force max component initial, final = 1.04926 1.47418e-05 Final line search alpha, max atom move = 1 1.47418e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.902 | 6.902 | 6.902 | 0.0 | 87.93 Neigh | 0.42463 | 0.42463 | 0.42463 | 0.0 | 5.41 Comm | 0.13062 | 0.13062 | 0.13062 | 0.0 | 1.66 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.01 Other | | 0.3908 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 82 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 : 686036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686036 -312.23749 -312.23749 235.72592 -213.1141 20.729886 899.56197 -312.23749 0 686100 -312.24237 -312.24237 -3.1801362 5.7575385 -51.58172 36.283773 -312.24237 0 686200 -312.2425 -312.2425 1.1795423 2.3183692 0.067700704 1.1525569 -312.2425 0 686300 -312.2425 -312.2425 0.62853482 0.085664898 0.96211393 0.83782564 -312.2425 0 686400 -312.2425 -312.2425 -0.085013357 -0.65432086 -0.65917561 1.0584564 -312.2425 0 686500 -312.2425 -312.2425 0.018759178 0.019963106 0.0026388037 0.033675623 -312.2425 0 686532 -312.2425 -312.2425 7.0909985e-05 -0.00031432386 0.00076133654 -0.00023428272 -312.2425 0 Loop time of 8.71676 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.237494298 -312.242500146 -312.242500146 Force two-norm initial, final = 1.15746 3.71585e-06 Force max component initial, final = 1.09327 9.25573e-07 Final line search alpha, max atom move = 1 9.25573e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4692 | 7.4692 | 7.4692 | 0.0 | 85.69 Neigh | 0.63539 | 0.63539 | 0.63539 | 0.0 | 7.29 Comm | 0.15111 | 0.15111 | 0.15111 | 0.0 | 1.73 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.01 Other | | 0.4598 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 686532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686532 -312.13953 -312.13953 161.80426 -208.59594 -35.519955 729.52869 -312.13953 0 686600 -312.14297 -312.14297 26.97177 68.524165 -17.921285 30.31243 -312.14297 0 686700 -312.14302 -312.14302 -0.72476799 1.0776981 -2.2246986 -1.0273035 -312.14302 0 686800 -312.14302 -312.14302 -0.60693239 1.3911866 -2.1992867 -1.012697 -312.14302 0 686900 -312.14302 -312.14302 -0.12294014 -0.12103788 -0.056957243 -0.19082531 -312.14302 0 687000 -312.14302 -312.14302 -0.028431444 0.01708189 -0.086806234 -0.01556999 -312.14302 0 687100 -312.14302 -312.14302 0.0026066027 0.043099007 -0.040484193 0.0052049946 -312.14302 0 687200 -312.14302 -312.14302 0.022309675 0.0040261313 0.041688661 0.021214234 -312.14302 0 687206 -312.14302 -312.14302 0.0068231437 0.009886327 0.0024551718 0.0081279325 -312.14302 0 Loop time of 11.3682 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.139526532 -312.143019581 -312.143019581 Force two-norm initial, final = 0.95381 2.16845e-05 Force max component initial, final = 0.886985 1.20254e-05 Final line search alpha, max atom move = 1 1.20254e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 91.47 Neigh | 0.28244 | 0.28244 | 0.28244 | 0.0 | 2.48 Comm | 0.21513 | 0.21513 | 0.21513 | 0.0 | 1.89 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.01 Other | | 0.4705 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 72 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 : 687206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687206 -312.05739 -312.05739 140.12606 -210.25548 -22.514332 653.14801 -312.05739 0 687300 -312.05982 -312.05982 -8.9720251 -20.981437 -12.101011 6.1663732 -312.05982 0 687400 -312.05987 -312.05987 -1.0219001 1.696595 -6.0958322 1.3335371 -312.05987 0 687500 -312.05987 -312.05987 0.49399657 1.5696003 -0.81059047 0.72297983 -312.05987 0 687600 -312.05987 -312.05987 -0.82051183 -0.58666161 -0.62772943 -1.2471444 -312.05987 0 687700 -312.05988 -312.05988 0.86481846 0.75138599 0.75863739 1.084432 -312.05988 0 687800 -312.05988 -312.05988 0.00052024725 -0.15459154 -0.19844372 0.354596 -312.05988 0 687900 -312.05988 -312.05988 -0.16824248 -0.17020664 -0.18804813 -0.14647268 -312.05988 0 688000 -312.05988 -312.05988 0.0051771443 0.0019302898 0.0063047392 0.0072964038 -312.05988 0 688015 -312.05988 -312.05988 -0.00011476198 -0.00026106164 -0.00063220218 0.00054897788 -312.05988 0 Loop time of 13.811 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.057394124 -312.059875239 -312.059875239 Force two-norm initial, final = 0.858722 1.36049e-06 Force max component initial, final = 0.794348 7.69016e-07 Final line search alpha, max atom move = 1 7.69016e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.246 | 12.246 | 12.246 | 0.0 | 88.67 Neigh | 0.57653 | 0.57653 | 0.57653 | 0.0 | 4.17 Comm | 0.39224 | 0.39224 | 0.39224 | 0.0 | 2.84 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.01 Other | | 0.5942 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688015 -311.99228 -311.99228 131.30374 -119.49649 16.997998 496.40971 -311.99228 0 688100 -311.99377 -311.99377 -3.2742373 -19.051399 10.985927 -1.7572402 -311.99377 0 688200 -311.99379 -311.99379 -0.29610975 0.32002493 -0.629023 -0.57933118 -311.99379 0 688300 -311.99379 -311.99379 -0.070714842 -0.035679136 -0.084568652 -0.091896738 -311.99379 0 688400 -311.99379 -311.99379 -0.0049178435 0.033939267 -0.0082685903 -0.040424207 -311.99379 0 688455 -311.99379 -311.99379 0.0012469702 0.0024956777 -0.0023467416 0.0035919744 -311.99379 0 Loop time of 7.53845 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.992279064 -311.993790509 -311.993790509 Force two-norm initial, final = 0.641057 9.0288e-06 Force max component initial, final = 0.603869 4.36943e-06 Final line search alpha, max atom move = 1 4.36943e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4814 | 6.4814 | 6.4814 | 0.0 | 85.98 Neigh | 0.42326 | 0.42326 | 0.42326 | 0.0 | 5.61 Comm | 0.088686 | 0.088686 | 0.088686 | 0.0 | 1.18 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.01 Other | | 0.5441 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 688455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688455 -311.94646 -311.94646 117.93631 -35.971599 24.266993 365.51353 -311.94646 0 688500 -311.94724 -311.94724 -34.262888 -11.538931 -48.320733 -42.928999 -311.94724 0 688600 -311.94727 -311.94727 -0.13970138 0.073932155 -0.35926325 -0.13377304 -311.94727 0 688700 -311.94728 -311.94728 0.40331535 0.49666707 0.41150125 0.30177774 -311.94728 0 688800 -311.94728 -311.94728 0.031314102 0.29760476 0.073114969 -0.27677743 -311.94728 0 688900 -311.94728 -311.94728 0.0040604587 0.0031848612 0.0045716829 0.0044248319 -311.94728 0 689000 -311.94728 -311.94728 0.00065443378 0.00034319916 0.00050518236 0.0011149198 -311.94728 0 689100 -311.94728 -311.94728 8.2630815e-05 0.00023936156 6.5686417e-06 1.962242e-06 -311.94728 0 689117 -311.94728 -311.94728 -0.0001225978 -0.0001628412 -0.00015432528 -5.0626929e-05 -311.94728 0 Loop time of 11.0202 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.946459015 -311.947275644 -311.947275644 Force two-norm initial, final = 0.462075 2.92952e-07 Force max component initial, final = 0.444734 1.98177e-07 Final line search alpha, max atom move = 1 1.98177e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8207 | 9.8207 | 9.8207 | 0.0 | 89.12 Neigh | 0.21468 | 0.21468 | 0.21468 | 0.0 | 1.95 Comm | 0.28986 | 0.28986 | 0.28986 | 0.0 | 2.63 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.01 Other | | 0.6934 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689117 -311.92098 -311.92098 35.846942 -67.186376 17.799199 156.928 -311.92098 0 689200 -311.92119 -311.92119 1.7740629 -2.3004265 5.7293908 1.8932244 -311.92119 0 689300 -311.92119 -311.92119 -0.88444551 -0.11748394 0.78405589 -3.3199085 -311.92119 0 689400 -311.92119 -311.92119 1.1503864 1.4791729 1.8831996 0.088786539 -311.92119 0 689500 -311.92119 -311.92119 0.6421669 0.19446769 0.57312304 1.15891 -311.92119 0 689600 -311.92119 -311.92119 0.0066329328 0.01655429 0.0095240568 -0.0061795479 -311.92119 0 689618 -311.92119 -311.92119 -0.024761592 -0.079146762 -0.022594594 0.02745658 -311.92119 0 Loop time of 8.28594 on 1 procs for 501 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.920978728 -311.921193005 -311.921193005 Force two-norm initial, final = 0.217783 0.000109588 Force max component initial, final = 0.190977 9.63301e-05 Final line search alpha, max atom move = 1 9.63301e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5688 | 7.5688 | 7.5688 | 0.0 | 91.35 Neigh | 0.12275 | 0.12275 | 0.12275 | 0.0 | 1.48 Comm | 0.16216 | 0.16216 | 0.16216 | 0.0 | 1.96 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.01 Other | | 0.4311 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 689618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689618 -311.91576 -311.91576 -46.100853 -92.725811 -16.033057 -29.543691 -311.91576 0 689700 -311.91578 -311.91578 -0.21014149 0.93371989 -1.3890684 -0.175076 -311.91578 0 689800 -311.91578 -311.91578 0.09845312 0.068712117 0.040999837 0.18564741 -311.91578 0 689900 -311.91578 -311.91578 0.02140706 0.041724293 0.043757775 -0.021260889 -311.91578 0 690000 -311.91578 -311.91578 -0.00092086257 -0.014070838 0.016055226 -0.0047469754 -311.91578 0 690100 -311.91578 -311.91578 -6.5839376e-06 -6.2979633e-06 -6.0518463e-06 -7.4020032e-06 -311.91578 0 690200 -311.91578 -311.91578 2.2031961e-08 1.87355e-08 2.4395615e-08 2.2964767e-08 -311.91578 0 690300 -311.91578 -311.91578 -6.1171962e-10 8.0899345e-09 -1.0327215e-08 4.0212169e-10 -311.91578 0 690330 -311.91578 -311.91578 -1.0144278e-09 -1.05406e-09 -8.4829947e-10 -1.1409238e-09 -311.91578 0 Loop time of 11.6911 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.91576384 -311.915782084 -311.915782084 Force two-norm initial, final = 0.121044 3.64699e-12 Force max component initial, final = 0.112852 1.38849e-12 Final line search alpha, max atom move = 1 1.38849e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.614 | 10.614 | 10.614 | 0.0 | 90.79 Neigh | 0.043557 | 0.043557 | 0.043557 | 0.0 | 0.37 Comm | 0.28651 | 0.28651 | 0.28651 | 0.0 | 2.45 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.19 Other | | 0.7252 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 690330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690330 -311.93169 -311.93169 -62.114292 -29.616114 -10.238939 -146.48782 -311.93169 0 690400 -311.93181 -311.93181 0.62165302 -0.23739448 1.1153799 0.9869736 -311.93181 0 690500 -311.93181 -311.93181 0.75959841 0.43255125 -0.16293622 2.0091802 -311.93181 0 690600 -311.93181 -311.93181 0.79768789 1.351184 0.11802915 0.92385051 -311.93181 0 690700 -311.93181 -311.93181 -0.066333878 -0.082103747 -0.18496005 0.068062168 -311.93181 0 690800 -311.93181 -311.93181 -0.0059355999 -0.0093931723 -0.0065647873 -0.00184884 -311.93181 0 690872 -311.93181 -311.93181 -7.8653407e-05 0.00063856033 -0.0016870452 0.00081252462 -311.93181 0 Loop time of 8.96169 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.931691351 -311.931812027 -311.931812027 Force two-norm initial, final = 0.187066 2.44075e-06 Force max component initial, final = 0.178272 2.0529e-06 Final line search alpha, max atom move = 1 2.0529e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0424 | 8.0424 | 8.0424 | 0.0 | 89.74 Neigh | 0.16542 | 0.16542 | 0.16542 | 0.0 | 1.85 Comm | 0.17265 | 0.17265 | 0.17265 | 0.0 | 1.93 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.5799 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 690872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690872 -311.96777 -311.96777 -75.581072 26.470857 4.6805158 -257.89459 -311.96777 0 690900 -311.96815 -311.96815 3.7097434 14.899402 -27.519022 23.74885 -311.96815 0 691000 -311.96821 -311.96821 0.6016443 0.80018336 0.49737665 0.5073729 -311.96821 0 691100 -311.96821 -311.96821 0.089424894 0.13221574 -0.072119097 0.20817804 -311.96821 0 691200 -311.96821 -311.96821 0.010411586 0.32442655 0.01856436 -0.31175615 -311.96821 0 691300 -311.96821 -311.96821 -0.10702857 -0.066404791 -0.071540872 -0.18314004 -311.96821 0 691400 -311.96821 -311.96821 -0.0004338983 -0.00046167069 -0.0004946409 -0.00034538332 -311.96821 0 691458 -311.96821 -311.96821 -5.9678227e-06 5.5558714e-05 -0.00013344583 5.9983643e-05 -311.96821 0 Loop time of 9.78938 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.967766861 -311.968214297 -311.968214297 Force two-norm initial, final = 0.326976 1.94721e-07 Force max component initial, final = 0.313821 1.62366e-07 Final line search alpha, max atom move = 1 1.62366e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7832 | 8.7832 | 8.7832 | 0.0 | 89.72 Neigh | 0.3068 | 0.3068 | 0.3068 | 0.0 | 3.13 Comm | 0.15213 | 0.15213 | 0.15213 | 0.0 | 1.55 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.01 Other | | 0.5459 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 691458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691458 -312.02384 -312.02384 -75.320386 101.76705 30.302551 -358.03076 -312.02384 0 691500 -312.02474 -312.02474 2.5444575 1.7552659 3.2505141 2.6275924 -312.02474 0 691600 -312.02478 -312.02478 -1.9174721 -1.852321 0.60631225 -4.5064075 -312.02478 0 691700 -312.02478 -312.02478 -0.34240543 -0.88858024 -0.67417425 0.5355382 -312.02478 0 691800 -312.02478 -312.02478 0.15316934 0.091335259 0.18497593 0.18319684 -312.02478 0 691900 -312.02478 -312.02478 0.00027294265 -0.0032370772 -0.0086291238 0.012685029 -312.02478 0 691986 -312.02478 -312.02478 -0.00015765477 -0.00014041073 0.00049355305 -0.00082610663 -312.02478 0 Loop time of 9.01876 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.023841977 -312.024776845 -312.024776845 Force two-norm initial, final = 0.471711 1.28804e-06 Force max component initial, final = 0.435616 1.00517e-06 Final line search alpha, max atom move = 1 1.00517e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0623 | 8.0623 | 8.0623 | 0.0 | 89.40 Neigh | 0.30009 | 0.30009 | 0.30009 | 0.0 | 3.33 Comm | 0.21125 | 0.21125 | 0.21125 | 0.0 | 2.34 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.01 Other | | 0.4438 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 62 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 : 691986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691986 -312.09853 -312.09853 -72.510141 211.55282 41.580469 -470.66371 -312.09853 0 692000 -312.09982 -312.09982 48.919689 82.327885 42.258776 22.172405 -312.09982 0 692100 -312.10016 -312.10016 -1.4945296 -2.0211371 -0.95963986 -1.5028117 -312.10016 0 692200 -312.10017 -312.10017 -1.3374249 -1.9600888 -2.5222142 0.47002832 -312.10017 0 692300 -312.10017 -312.10017 -0.18377449 0.1922501 -0.29130331 -0.45227027 -312.10017 0 692400 -312.10017 -312.10017 0.0069473806 0.035005577 0.016731458 -0.030894893 -312.10017 0 692500 -312.10017 -312.10017 0.00014686826 -0.00070586889 -0.00028267485 0.0014291485 -312.10017 0 692600 -312.10017 -312.10017 3.0662212e-07 -1.4219314e-05 2.5520063e-05 -1.0380883e-05 -312.10017 0 692658 -312.10017 -312.10017 -1.0222834e-07 -3.1167652e-07 -6.0437312e-07 6.0936462e-07 -312.10017 0 Loop time of 11.3005 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.098526467 -312.100168324 -312.100168324 Force two-norm initial, final = 0.651034 2.08973e-09 Force max component initial, final = 0.572578 7.4139e-10 Final line search alpha, max atom move = 1 7.4139e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.977 | 9.977 | 9.977 | 0.0 | 88.29 Neigh | 0.30066 | 0.30066 | 0.30066 | 0.0 | 2.66 Comm | 0.29638 | 0.29638 | 0.29638 | 0.0 | 2.62 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.01 Other | | 0.7247 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 692658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692658 -312.18914 -312.18914 -118.20606 222.92441 30.641756 -608.18434 -312.18914 0 692700 -312.19158 -312.19158 -8.7744785 -66.497084 1.3775704 38.796078 -312.19158 0 692800 -312.19175 -312.19175 -0.21995828 -3.2051178 0.6009108 1.9443321 -312.19175 0 692900 -312.19175 -312.19175 1.2162162 1.6779379 0.54312619 1.4275844 -312.19175 0 693000 -312.19175 -312.19175 -0.75944714 -0.60856544 -0.68049462 -0.98928136 -312.19175 0 693100 -312.19175 -312.19175 0.11529579 0.15956989 0.11963061 0.066686876 -312.19175 0 693200 -312.19175 -312.19175 0.027185462 0.019908238 0.043568383 0.018079765 -312.19175 0 693300 -312.19175 -312.19175 0.013005409 0.008674223 0.014961791 0.015380213 -312.19175 0 693400 -312.19175 -312.19175 -0.0035702206 -0.0077742582 -0.00013552428 -0.0028008792 -312.19175 0 693500 -312.19175 -312.19175 4.716436e-08 -1.2488391e-06 1.213324e-06 1.7700817e-07 -312.19175 0 693528 -312.19175 -312.19175 1.9095275e-07 1.6178072e-07 2.2099521e-07 1.9008231e-07 -312.19175 0 Loop time of 14.5724 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.18913826 -312.191752899 -312.191752899 Force two-norm initial, final = 0.81467 6.78036e-10 Force max component initial, final = 0.739768 2.68765e-10 Final line search alpha, max atom move = 1 2.68765e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 89.36 Neigh | 0.32812 | 0.32812 | 0.32812 | 0.0 | 2.25 Comm | 0.26607 | 0.26607 | 0.26607 | 0.0 | 1.83 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.042457 | 0.042457 | 0.042457 | 0.0 | 0.29 Other | | 0.9143 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 68 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 : 693528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693528 -312.29371 -312.29371 -160.48011 248.48186 35.403647 -765.32584 -312.29371 0 693600 -312.29745 -312.29745 -6.1034673 -16.854423 -2.4641968 1.0082179 -312.29745 0 693700 -312.29761 -312.29761 -1.1048186 -6.853367 5.2959436 -1.7570325 -312.29761 0 693800 -312.29761 -312.29761 -0.012045263 0.092081355 -0.94019682 0.81197967 -312.29761 0 693900 -312.29762 -312.29762 -0.54046631 -0.91120797 -0.45743893 -0.25275203 -312.29762 0 694000 -312.29762 -312.29762 -0.14518701 -0.19640595 -0.036865699 -0.20228937 -312.29762 0 694100 -312.29762 -312.29762 0.01615766 0.1289638 0.052157834 -0.13264865 -312.29762 0 694200 -312.29762 -312.29762 -0.027326058 -0.046669902 -0.038585586 0.0032773138 -312.29762 0 694205 -312.29762 -312.29762 0.017166211 0.028584938 0.026987376 -0.0040736792 -312.29762 0 Loop time of 11.7179 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.293706052 -312.297616049 -312.297616049 Force two-norm initial, final = 1.00825 6.34358e-05 Force max component initial, final = 0.930706 3.47442e-05 Final line search alpha, max atom move = 1 3.47442e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.254 | 10.254 | 10.254 | 0.0 | 87.50 Neigh | 0.4699 | 0.4699 | 0.4699 | 0.0 | 4.01 Comm | 0.21458 | 0.21458 | 0.21458 | 0.0 | 1.83 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.01 Other | | 0.7782 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 694205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694205 -312.41098 -312.41098 -227.94047 228.99048 -38.241341 -874.57055 -312.41098 0 694300 -312.416 -312.416 4.1089591 3.3491908 1.5473404 7.4303461 -312.416 0 694400 -312.41609 -312.41609 1.0632629 1.1834944 1.1157732 0.89052117 -312.41609 0 694500 -312.4161 -312.4161 2.383219 1.988945 0.65950309 4.5012088 -312.4161 0 694600 -312.4161 -312.4161 0.57017017 0.11667966 1.3120871 0.2817437 -312.4161 0 694700 -312.4161 -312.4161 0.05464174 -0.025160611 0.14089756 0.048188269 -312.4161 0 694800 -312.4161 -312.4161 -0.048127986 -0.1380181 0.056600829 -0.062966681 -312.4161 0 694900 -312.4161 -312.4161 0.0099758106 0.015706231 0.016146078 -0.0019248775 -312.4161 0 695000 -312.4161 -312.4161 5.3533449e-05 -9.7346872e-05 -8.4369044e-06 0.00026638412 -312.4161 0 695100 -312.4161 -312.4161 2.0785117e-06 -3.2902714e-05 1.3798687e-05 2.5339563e-05 -312.4161 0 695200 -312.4161 -312.4161 1.0864997e-08 8.8123664e-09 3.6401769e-08 -1.2619143e-08 -312.4161 0 695276 -312.4161 -312.4161 4.2651244e-09 1.3531032e-09 8.906579e-09 2.535691e-09 -312.4161 0 Loop time of 18.2345 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.41098382 -312.416098921 -312.416098921 Force two-norm initial, final = 1.13267 1.31742e-11 Force max component initial, final = 1.06324 1.08249e-11 Final line search alpha, max atom move = 1 1.08249e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.106 | 16.106 | 16.106 | 0.0 | 88.33 Neigh | 0.52452 | 0.52452 | 0.52452 | 0.0 | 2.88 Comm | 0.49535 | 0.49535 | 0.49535 | 0.0 | 2.72 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.11 Modify | 0.0021722 | 0.0021722 | 0.0021722 | 0.0 | 0.01 Other | | 1.086 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695276 -312.5376 -312.5376 -156.3786 262.42376 75.7422 -807.30176 -312.5376 0 695300 -312.54175 -312.54175 -1.7785682 -96.421368 98.390731 -7.3050682 -312.54175 0 695400 -312.54256 -312.54256 6.0853362 8.9999825 0.53169791 8.7243281 -312.54256 0 695500 -312.54257 -312.54257 0.35003977 -0.14868038 0.050791943 1.1480077 -312.54257 0 695600 -312.54257 -312.54257 2.6786782 2.1759825 2.280607 3.579445 -312.54257 0 695700 -312.54257 -312.54257 0.079618121 0.05231154 0.073981874 0.11256095 -312.54257 0 695800 -312.54257 -312.54257 0.00091621549 -0.055512471 0.019616121 0.038644996 -312.54257 0 695900 -312.54257 -312.54257 -0.028925353 -0.0087719865 -0.078868868 0.00086479645 -312.54257 0 696000 -312.54257 -312.54257 0.0040004506 -0.0067829294 0.01796705 0.00081723165 -312.54257 0 696007 -312.54257 -312.54257 -0.00099165092 -0.0012183539 -0.00078046931 -0.00097612958 -312.54257 0 Loop time of 12.3934 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.537598265 -312.542568856 -312.542568856 Force two-norm initial, final = 1.07215 3.77016e-06 Force max component initial, final = 0.981034 1.47978e-06 Final line search alpha, max atom move = 1 1.47978e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.221 | 11.221 | 11.221 | 0.0 | 90.54 Neigh | 0.31765 | 0.31765 | 0.31765 | 0.0 | 2.56 Comm | 0.33631 | 0.33631 | 0.33631 | 0.0 | 2.71 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.01 Other | | 0.5165 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 696007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696007 -312.66558 -312.66558 -155.99029 239.74594 100.97519 -808.69199 -312.66558 0 696100 -312.67062 -312.67062 -1.4301686 -12.379333 8.5095224 -0.4206949 -312.67062 0 696200 -312.67074 -312.67074 0.052403144 0.61343469 -0.066660414 -0.38956484 -312.67074 0 696300 -312.67074 -312.67074 0.22437358 0.069343288 -0.20639313 0.81017059 -312.67074 0 696400 -312.67074 -312.67074 0.036246093 0.08167913 0.0020533792 0.025005769 -312.67074 0 696498 -312.67074 -312.67074 5.258679e-05 -0.0021789702 -0.00038013636 0.0027168669 -312.67074 0 Loop time of 8.56255 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.665583981 -312.67074336 -312.67074336 Force two-norm initial, final = 1.06972 4.51716e-06 Force max component initial, final = 0.982457 3.30139e-06 Final line search alpha, max atom move = 1 3.30139e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3619 | 7.3619 | 7.3619 | 0.0 | 85.98 Neigh | 0.49748 | 0.49748 | 0.49748 | 0.0 | 5.81 Comm | 0.26809 | 0.26809 | 0.26809 | 0.0 | 3.13 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.01 Other | | 0.434 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 696498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696498 -312.78953 -312.78953 -148.26369 196.69015 130.58836 -772.06959 -312.78953 0 696500 -312.78992 -312.78992 -163.08625 -238.60005 -222.11843 -28.540282 -312.78992 0 696600 -312.79434 -312.79434 5.66468 14.267843 1.9045421 0.82165472 -312.79434 0 696700 -312.7944 -312.7944 0.38724223 0.31869903 0.3066981 0.53632956 -312.7944 0 696800 -312.7944 -312.7944 0.60834896 0.75494623 0.766944 0.30315666 -312.7944 0 696900 -312.7944 -312.7944 -0.12070439 -0.16264297 -0.1477832 -0.051687004 -312.7944 0 697000 -312.7944 -312.7944 0.037557026 0.13450871 0.068150014 -0.089987651 -312.7944 0 697079 -312.7944 -312.7944 0.00079737356 0.0071706251 0.0013503401 -0.0061288446 -312.7944 0 Loop time of 9.92826 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.789529321 -312.794397612 -312.794397612 Force two-norm initial, final = 1.01774 1.26872e-05 Force max component initial, final = 0.937719 8.70509e-06 Final line search alpha, max atom move = 1 8.70509e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.678 | 8.678 | 8.678 | 0.0 | 87.41 Neigh | 0.43583 | 0.43583 | 0.43583 | 0.0 | 4.39 Comm | 0.17428 | 0.17428 | 0.17428 | 0.0 | 1.76 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.22 Other | | 0.6185 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 87 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 : 697079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697079 -312.903 -312.903 -133.65402 115.29219 180.6113 -696.86555 -312.903 0 697100 -312.90677 -312.90677 -26.868631 -18.137053 -36.988612 -25.480227 -312.90677 0 697200 -312.90772 -312.90772 -4.734924 -0.1041144 -9.4020237 -4.6986339 -312.90772 0 697300 -312.90774 -312.90774 -7.0449812 2.3479494 -8.2334932 -15.2494 -312.90774 0 697400 -312.90775 -312.90775 2.5871263 5.545773 1.6101822 0.60542377 -312.90775 0 697500 -312.90775 -312.90775 0.66008415 0.59524042 0.72535568 0.65965635 -312.90775 0 697600 -312.90775 -312.90775 0.9451709 -0.50345454 0.53291161 2.8060556 -312.90775 0 697700 -312.90775 -312.90775 -0.047897091 -0.085927862 -0.070217865 0.012454454 -312.90775 0 697800 -312.90775 -312.90775 -0.00014961133 0.0046135444 0.004173572 -0.0092359504 -312.90775 0 697900 -312.90775 -312.90775 -5.2070179e-07 -5.6863038e-06 2.8697388e-06 1.2544596e-06 -312.90775 0 698000 -312.90775 -312.90775 7.230504e-08 7.2556209e-08 5.3802477e-08 9.0556435e-08 -312.90775 0 698100 -312.90775 -312.90775 -1.2415471e-08 -2.4821174e-08 2.7624728e-09 -1.5187711e-08 -312.90775 0 698118 -312.90775 -312.90775 -3.0629665e-08 -4.2843e-09 -4.0560195e-08 -4.70445e-08 -312.90775 0 Loop time of 17.6997 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.903002838 -312.907750859 -312.907750859 Force two-norm initial, final = 0.919752 7.66522e-11 Force max component initial, final = 0.846175 5.71374e-11 Final line search alpha, max atom move = 1 5.71374e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.838 | 15.838 | 15.838 | 0.0 | 89.48 Neigh | 0.49285 | 0.49285 | 0.49285 | 0.0 | 2.78 Comm | 0.35945 | 0.35945 | 0.35945 | 0.0 | 2.03 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.01 Other | | 1.007 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698118 -313.00209 -313.00209 -102.17748 19.382777 243.42364 -569.33885 -313.00209 0 698200 -313.00541 -313.00541 -10.983901 -2.0998469 -40.22702 9.3751625 -313.00541 0 698300 -313.00558 -313.00558 -1.7414286 -2.9835987 -2.4536789 0.21299168 -313.00558 0 698400 -313.0056 -313.0056 0.69645733 -3.593958 -0.23878382 5.9221138 -313.0056 0 698500 -313.0056 -313.0056 0.24771409 0.33636133 -0.037974851 0.44475579 -313.0056 0 698600 -313.0056 -313.0056 -0.20851667 -0.20472459 -0.16334796 -0.25747746 -313.0056 0 698700 -313.0056 -313.0056 0.0010825672 0.091379027 -0.03498495 -0.053146376 -313.0056 0 698800 -313.0056 -313.0056 0.041330031 0.046242508 -0.023889996 0.10163758 -313.0056 0 698900 -313.0056 -313.0056 -0.00015988223 -0.0011669602 -0.00054718889 0.0012345023 -313.0056 0 699000 -313.0056 -313.0056 2.5185982e-06 2.17792e-06 3.1337162e-06 2.2441585e-06 -313.0056 0 699100 -313.0056 -313.0056 2.0768847e-07 -7.0478027e-07 1.3610323e-07 1.1917424e-06 -313.0056 0 699190 -313.0056 -313.0056 -2.8247887e-08 -8.9516239e-08 -3.0273545e-08 3.5046124e-08 -313.0056 0 Loop time of 18.4619 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.002093718 -313.005603291 -313.005603291 Force two-norm initial, final = 0.781619 1.23987e-10 Force max component initial, final = 0.691079 1.08617e-10 Final line search alpha, max atom move = 1 1.08617e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.364 | 16.364 | 16.364 | 0.0 | 88.64 Neigh | 0.68805 | 0.68805 | 0.68805 | 0.0 | 3.73 Comm | 0.40374 | 0.40374 | 0.40374 | 0.0 | 2.19 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 0.01 Other | | 1.004 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 699190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699190 -313.08036 -313.08036 -119.1765 -73.072596 252.49667 -536.95356 -313.08036 0 699200 -313.08177 -313.08177 -85.032303 90.749506 -155.83035 -190.01607 -313.08177 0 699300 -313.08244 -313.08244 -0.84484174 4.0506212 -25.245044 18.659898 -313.08244 0 699400 -313.08246 -313.08246 -1.6675085 -1.3888304 -1.4178441 -2.1958511 -313.08246 0 699500 -313.08246 -313.08246 -0.14520056 -0.29927684 0.22372226 -0.36004708 -313.08246 0 699600 -313.08246 -313.08246 0.010978603 0.11137308 0.05094791 -0.12938518 -313.08246 0 699700 -313.08246 -313.08246 -0.0051080445 -0.0066722275 -0.071132764 0.062480858 -313.08246 0 699800 -313.08246 -313.08246 0.0016540784 0.0040757323 0.0016988557 -0.00081235289 -313.08246 0 699880 -313.08246 -313.08246 -6.9026558e-06 0.00013961327 -0.00046460303 0.0003042818 -313.08246 0 Loop time of 11.7613 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.080362748 -313.082460983 -313.082460983 Force two-norm initial, final = 0.745011 7.06594e-07 Force max component initial, final = 0.651572 5.63557e-07 Final line search alpha, max atom move = 1 5.63557e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.429 | 10.429 | 10.429 | 0.0 | 88.67 Neigh | 0.5427 | 0.5427 | 0.5427 | 0.0 | 4.61 Comm | 0.24225 | 0.24225 | 0.24225 | 0.0 | 2.06 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.01 Other | | 0.5461 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 104 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 : 699880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699880 -313.13083 -313.13083 -99.424656 -155.43589 255.25733 -398.09541 -313.13083 0 699900 -313.13171 -313.13171 1.5354741 10.868031 25.314276 -31.575885 -313.13171 0 700000 -313.13193 -313.13193 -1.9949691 -1.2312014 -2.8314153 -1.9222905 -313.13193 0 700100 -313.13193 -313.13193 -0.39574446 -0.58222102 0.44652758 -1.0515399 -313.13193 0 700200 -313.13193 -313.13193 -1.4448317 -2.208498 -1.9416236 -0.18437338 -313.13193 0 700300 -313.13193 -313.13193 0.009489837 0.25664049 -0.28449505 0.056324065 -313.13193 0 700400 -313.13193 -313.13193 -0.00090123527 -0.0087271625 -0.0049674445 0.010990901 -313.13193 0 700406 -313.13193 -313.13193 -0.0044544125 -0.0030596427 -0.00098057406 -0.0093230206 -313.13193 0 Loop time of 9.13985 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.130825125 -313.131932787 -313.131932787 Force two-norm initial, final = 0.61464 1.21283e-05 Force max component initial, final = 0.482991 1.13127e-05 Final line search alpha, max atom move = 1 1.13127e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0323 | 8.0323 | 8.0323 | 0.0 | 87.88 Neigh | 0.38441 | 0.38441 | 0.38441 | 0.0 | 4.21 Comm | 0.19607 | 0.19607 | 0.19607 | 0.0 | 2.15 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.41 Other | | 0.4891 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 700406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700406 -313.1526 -313.1526 -51.527713 -252.81374 258.29955 -160.06895 -313.1526 0 700500 -313.15287 -313.15287 -0.30021595 -0.42247036 -0.054346693 -0.4238308 -313.15287 0 700600 -313.15287 -313.15287 -0.086249148 0.41705028 -0.81182064 0.13602292 -313.15287 0 700700 -313.15287 -313.15287 -0.0035194555 -0.0041397597 -0.0083634434 0.0019448368 -313.15287 0 700774 -313.15287 -313.15287 0.0023464819 -0.0084063974 -0.002794841 0.018240684 -313.15287 0 Loop time of 6.23757 on 1 procs for 368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.152597808 -313.152869752 -313.152869752 Force two-norm initial, final = 0.482335 2.46672e-05 Force max component initial, final = 0.31334 2.21283e-05 Final line search alpha, max atom move = 1 2.21283e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7058 | 5.7058 | 5.7058 | 0.0 | 91.47 Neigh | 0.1776 | 0.1776 | 0.1776 | 0.0 | 2.85 Comm | 0.082045 | 0.082045 | 0.082045 | 0.0 | 1.32 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.021133 | 0.021133 | 0.021133 | 0.0 | 0.34 Other | | 0.2509 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700774 -313.14791 -313.14791 -74.042125 -375.88769 193.33986 -39.578547 -313.14791 0 700800 -313.14803 -313.14803 -0.53134206 -2.5997182 -0.41859999 1.424292 -313.14803 0 700900 -313.14803 -313.14803 0.083540713 -0.14768257 0.021155523 0.37714919 -313.14803 0 701000 -313.14803 -313.14803 -0.015063962 -0.091664616 -0.05336252 0.099835249 -313.14803 0 701100 -313.14803 -313.14803 0.10846231 0.25049773 0.021689408 0.053199789 -313.14803 0 701200 -313.14803 -313.14803 1.2529296e-05 -1.0251822e-05 -9.4647678e-06 5.7304477e-05 -313.14803 0 701238 -313.14803 -313.14803 2.9229191e-08 5.8799593e-08 3.3166116e-08 -4.2781367e-09 -313.14803 0 Loop time of 7.72259 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.147906535 -313.148030138 -313.148030138 Force two-norm initial, final = 0.515209 3.35109e-09 Force max component initial, final = 0.455953 7.06652e-10 Final line search alpha, max atom move = 1 7.06652e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1486 | 7.1486 | 7.1486 | 0.0 | 92.57 Neigh | 0.089901 | 0.089901 | 0.089901 | 0.0 | 1.16 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 1.38 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.27 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.01 Other | | 0.3559 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 701238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701238 -313.12219 -313.12219 18.607437 -326.26668 252.52789 129.5611 -313.12219 0 701300 -313.12252 -313.12252 -5.7981123 -5.9055509 -2.8641302 -8.6246558 -313.12252 0 701400 -313.12252 -313.12252 3.043462 1.7861096 0.96479365 6.3794829 -313.12252 0 701500 -313.12253 -313.12253 -0.087385062 -0.68978776 -0.8287367 1.2563693 -313.12253 0 701600 -313.12253 -313.12253 0.24621847 0.18456091 0.26076133 0.29333315 -313.12253 0 701700 -313.12253 -313.12253 0.12779686 0.11263372 -0.015895529 0.28665238 -313.12253 0 701800 -313.12253 -313.12253 0.012215556 -0.037111077 0.013135833 0.060621913 -313.12253 0 701900 -313.12253 -313.12253 -0.008443804 -0.0028502213 -0.026451202 0.0039700109 -313.12253 0 702000 -313.12253 -313.12253 0.0020071357 0.0014835157 0.0011365891 0.0034013023 -313.12253 0 702100 -313.12253 -313.12253 5.7538653e-06 1.8410321e-05 -8.0575829e-06 6.9088581e-06 -313.12253 0 702195 -313.12253 -313.12253 -5.175668e-08 -5.3265048e-08 -5.3798353e-08 -4.8206638e-08 -313.12253 0 Loop time of 16.0701 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.122190884 -313.122525509 -313.122525509 Force two-norm initial, final = 0.527567 1.62335e-10 Force max component initial, final = 0.395724 6.52361e-11 Final line search alpha, max atom move = 1 6.52361e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.644 | 14.644 | 14.644 | 0.0 | 91.13 Neigh | 0.1988 | 0.1988 | 0.1988 | 0.0 | 1.24 Comm | 0.3386 | 0.3386 | 0.3386 | 0.0 | 2.11 Output | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.13 Modify | 0.038506 | 0.038506 | 0.038506 | 0.0 | 0.24 Other | | 0.829 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 54 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 : 702195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702195 -313.08255 -313.08255 62.521179 -302.47646 241.28165 248.75835 -313.08255 0 702200 -313.08296 -313.08296 59.449915 -6.8501222 138.04921 47.150654 -313.08296 0 702300 -313.08316 -313.08316 1.2573025 -1.7714512 1.7994028 3.7439557 -313.08316 0 702400 -313.08316 -313.08316 0.98363702 0.46310826 0.45333434 2.0344685 -313.08316 0 702500 -313.08316 -313.08316 -0.0020113518 -0.16873077 -0.11059559 0.27329231 -313.08316 0 702600 -313.08316 -313.08316 0.045288991 -0.11394726 0.14469842 0.10511581 -313.08316 0 702700 -313.08316 -313.08316 0.00089242854 -0.00063369339 0.0089592653 -0.0056482863 -313.08316 0 702800 -313.08316 -313.08316 -0.00010677087 -0.00038267038 -0.00048088698 0.00054324474 -313.08316 0 702900 -313.08316 -313.08316 1.0321417e-07 1.5310728e-07 3.2154059e-08 1.2438117e-07 -313.08316 0 703000 -313.08316 -313.08316 3.5422822e-09 1.5066125e-08 -4.4576218e-09 1.8343081e-11 -313.08316 0 703090 -313.08316 -313.08316 -9.0628457e-11 -3.7198901e-09 7.2838691e-09 -3.8358643e-09 -313.08316 0 Loop time of 14.9318 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.082545047 -313.083161757 -313.083161757 Force two-norm initial, final = 0.565195 1.19508e-11 Force max component initial, final = 0.366892 8.83379e-12 Final line search alpha, max atom move = 1 8.83379e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.641 | 13.641 | 13.641 | 0.0 | 91.36 Neigh | 0.20025 | 0.20025 | 0.20025 | 0.0 | 1.34 Comm | 0.18347 | 0.18347 | 0.18347 | 0.0 | 1.23 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0018144 | 0.0018144 | 0.0018144 | 0.0 | 0.01 Other | | 0.9049 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703090 -313.03621 -313.03621 151.40395 -259.58962 264.96983 448.83166 -313.03621 0 703100 -313.03706 -313.03706 -20.787089 -31.988516 -38.493511 8.1207597 -313.03706 0 703200 -313.03739 -313.03739 4.3349568 -2.3786638 16.084356 -0.70082219 -313.03739 0 703300 -313.03739 -313.03739 -1.4253128 -0.52081656 -4.3387542 0.58363239 -313.03739 0 703400 -313.0374 -313.0374 -1.2486465 -2.1796467 1.9505991 -3.5168919 -313.0374 0 703500 -313.0374 -313.0374 0.029321765 0.88754246 -0.53273214 -0.26684503 -313.0374 0 703600 -313.0374 -313.0374 -0.037241452 -0.092962328 0.30481004 -0.32357206 -313.0374 0 703700 -313.0374 -313.0374 -0.069751608 0.10919096 -0.073389934 -0.24505585 -313.0374 0 703800 -313.0374 -313.0374 0.027748834 0.043936009 0.0065071159 0.032803378 -313.0374 0 703900 -313.0374 -313.0374 -0.021411156 -0.039441509 -0.045508559 0.0207166 -313.0374 0 704000 -313.0374 -313.0374 0.0020246763 0.0016894758 0.0070130265 -0.0026284735 -313.0374 0 704084 -313.0374 -313.0374 -0.0052010111 -0.011999059 -0.00051986322 -0.0030841106 -313.0374 0 Loop time of 16.8211 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.036207278 -313.037396932 -313.037396932 Force two-norm initial, final = 0.715651 1.76637e-05 Force max component initial, final = 0.544461 1.45626e-05 Final line search alpha, max atom move = 1 1.45626e-05 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.1 | 15.1 | 15.1 | 0.0 | 89.77 Neigh | 0.41701 | 0.41701 | 0.41701 | 0.0 | 2.48 Comm | 0.2734 | 0.2734 | 0.2734 | 0.0 | 1.63 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 0.01 Other | | 1.029 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 704084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704084 -312.99068 -312.99068 96.557061 -275.34871 230.21572 334.80417 -312.99068 0 704100 -312.99148 -312.99148 19.560687 18.306263 -11.247938 51.623737 -312.99148 0 704200 -312.99172 -312.99172 0.99363115 -0.18100137 3.0490716 0.11282316 -312.99172 0 704300 -312.99173 -312.99173 -0.7411746 -0.14990368 3.5213318 -5.5949519 -312.99173 0 704400 -312.99173 -312.99173 -0.062041326 -1.6139185 0.62302264 0.80477191 -312.99173 0 704500 -312.99173 -312.99173 0.44411266 1.8664187 0.93285115 -1.4669319 -312.99173 0 704600 -312.99173 -312.99173 0.061401056 -0.0099300322 0.002935023 0.19119818 -312.99173 0 704700 -312.99173 -312.99173 0.047691492 0.026182064 0.076644438 0.040247974 -312.99173 0 704800 -312.99173 -312.99173 -0.00015913944 0.00063452226 -0.00069063388 -0.00042130671 -312.99173 0 704900 -312.99173 -312.99173 -0.00022456664 -0.00030646903 -0.00012534006 -0.00024189084 -312.99173 0 705000 -312.99173 -312.99173 2.05921e-08 -2.3193435e-09 7.90832e-09 5.6187324e-08 -312.99173 0 705001 -312.99173 -312.99173 -2.8036354e-07 -3.0231626e-07 -3.4889875e-07 -1.898756e-07 -312.99173 0 Loop time of 15.4178 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 = -312.990677341 -312.991731605 -312.991731605 Force two-norm initial, final = 0.6056 6.20127e-10 Force max component initial, final = 0.406221 4.23316e-10 Final line search alpha, max atom move = 1 4.23316e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.935 | 13.935 | 13.935 | 0.0 | 90.38 Neigh | 0.27921 | 0.27921 | 0.27921 | 0.0 | 1.81 Comm | 0.16646 | 0.16646 | 0.16646 | 0.0 | 1.08 Output | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.13 Modify | 0.018146 | 0.018146 | 0.018146 | 0.0 | 0.12 Other | | 0.9987 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 705001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705001 -312.95087 -312.95087 61.4179 -325.01249 178.56322 330.70297 -312.95087 0 705100 -312.95164 -312.95164 0.44910429 -1.861588 1.9654264 1.2434745 -312.95164 0 705200 -312.95166 -312.95166 -0.46759978 -0.74356919 -3.2307304 2.5715003 -312.95166 0 705300 -312.95166 -312.95166 -3.6632021 -5.0099454 -3.4720927 -2.5075683 -312.95166 0 705400 -312.95166 -312.95166 0.40007043 0.31427851 0.73980551 0.14612726 -312.95166 0 705500 -312.95166 -312.95166 -0.010652858 -0.180653 -0.016828567 0.16552299 -312.95166 0 705600 -312.95166 -312.95166 -0.024550473 -0.027368468 -0.019276371 -0.02700658 -312.95166 0 705700 -312.95166 -312.95166 -0.0088001165 0.0061691118 0.025387735 -0.057957196 -312.95166 0 705793 -312.95166 -312.95166 1.1506593e-05 0.0012521742 -0.00038205952 -0.00083559494 -312.95166 0 Loop time of 13.3597 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.950870772 -312.951664547 -312.951664547 Force two-norm initial, final = 0.610877 2.05389e-06 Force max component initial, final = 0.401313 1.52012e-06 Final line search alpha, max atom move = 1 1.52012e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.882 | 11.882 | 11.882 | 0.0 | 88.94 Neigh | 0.40988 | 0.40988 | 0.40988 | 0.0 | 3.07 Comm | 0.36046 | 0.36046 | 0.36046 | 0.0 | 2.70 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.01 Other | | 0.7059 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 705793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705793 -312.91954 -312.91954 77.694768 -256.58736 146.31539 343.35627 -312.91954 0 705800 -312.9199 -312.9199 68.544693 63.956116 96.62454 45.053423 -312.9199 0 705900 -312.92014 -312.92014 -4.3025516 -6.4018198 -0.78140097 -5.7244339 -312.92014 0 706000 -312.92014 -312.92014 0.37666395 0.87947857 -0.065880815 0.31639409 -312.92014 0 706100 -312.92014 -312.92014 -0.30220628 -0.40071175 0.098476656 -0.60438376 -312.92014 0 706200 -312.92014 -312.92014 0.042098639 0.047302784 0.062859972 0.016133162 -312.92014 0 706300 -312.92014 -312.92014 0.00049029584 0.0010565734 0.0022059662 -0.0017916521 -312.92014 0 706400 -312.92014 -312.92014 3.3473118e-07 5.182136e-07 7.7678998e-07 -2.9081004e-07 -312.92014 0 706500 -312.92014 -312.92014 -7.1844034e-08 9.0039073e-08 1.161684e-07 -4.2173957e-07 -312.92014 0 706600 -312.92014 -312.92014 5.8027712e-10 2.9972056e-09 3.7185403e-09 -4.9749146e-09 -312.92014 0 706667 -312.92014 -312.92014 6.7751608e-10 1.364167e-09 -5.0290843e-10 1.1712896e-09 -312.92014 0 Loop time of 14.5387 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 = -312.919542285 -312.920140154 -312.920140154 Force two-norm initial, final = 0.555913 3.0992e-12 Force max component initial, final = 0.416726 1.65622e-12 Final line search alpha, max atom move = 1 1.65622e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.23 | 13.23 | 13.23 | 0.0 | 91.00 Neigh | 0.20815 | 0.20815 | 0.20815 | 0.0 | 1.43 Comm | 0.35499 | 0.35499 | 0.35499 | 0.0 | 2.44 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 0.01 Other | | 0.7436 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 706667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706667 -312.89914 -312.89914 64.421908 -142.77891 102.35146 233.69318 -312.89914 0 706700 -312.89942 -312.89942 -2.2281273 -3.2406253 1.7610235 -5.20478 -312.89942 0 706800 -312.89945 -312.89945 0.1686161 -2.3695239 0.028030803 2.8473414 -312.89945 0 706900 -312.89945 -312.89945 -0.036053417 0.11034315 -0.37067463 0.15217123 -312.89945 0 707000 -312.89945 -312.89945 -0.14471833 -0.093992813 -0.084529211 -0.25563296 -312.89945 0 707100 -312.89945 -312.89945 5.0861337e-05 -9.6030474e-05 0.00013767816 0.00011093633 -312.89945 0 707116 -312.89945 -312.89945 -3.7719004e-05 -0.00083930098 0.0009461375 -0.00021999353 -312.89945 0 Loop time of 7.60856 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.89913823 -312.899454685 -312.899454685 Force two-norm initial, final = 0.359449 2.11056e-06 Force max component initial, final = 0.283661 1.14846e-06 Final line search alpha, max atom move = 1 1.14846e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7605 | 6.7605 | 6.7605 | 0.0 | 88.85 Neigh | 0.22651 | 0.22651 | 0.22651 | 0.0 | 2.98 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 1.68 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.01 Other | | 0.4927 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 707116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707116 -312.89079 -312.89079 23.010032 -22.429953 34.024586 57.435463 -312.89079 0 707200 -312.89082 -312.89082 -1.5633428 -2.3753872 -2.4686132 0.15397196 -312.89082 0 707300 -312.89082 -312.89082 0.28017574 0.055750772 -0.040384486 0.82516094 -312.89082 0 707400 -312.89082 -312.89082 0.0031289186 0.0012068144 0.011199763 -0.0030198212 -312.89082 0 707487 -312.89082 -312.89082 0.00029720696 -0.00066755775 0.0012577522 0.00030142648 -312.89082 0 Loop time of 6.18752 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.890785698 -312.890821267 -312.890821267 Force two-norm initial, final = 0.0889635 2.31892e-06 Force max component initial, final = 0.0697224 1.52684e-06 Final line search alpha, max atom move = 1 1.52684e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6572 | 5.6572 | 5.6572 | 0.0 | 91.43 Neigh | 0.069798 | 0.069798 | 0.069798 | 0.0 | 1.13 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 1.84 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.01 Other | | 0.3457 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707487 -312.89601 -312.89601 -21.352536 -15.442879 -14.717051 -33.897678 -312.89601 0 707500 -312.89602 -312.89602 -2.3461636 -12.688573 0.43143663 5.2186455 -312.89602 0 707600 -312.89603 -312.89603 -1.9159508 -2.1360835 -1.9136765 -1.6980925 -312.89603 0 707700 -312.89603 -312.89603 0.31343079 1.3397667 0.48292858 -0.88240285 -312.89603 0 707800 -312.89603 -312.89603 -0.019193969 -0.017891072 -0.013376152 -0.026314682 -312.89603 0 707900 -312.89603 -312.89603 0.00036937213 -0.0047083819 0.0059127554 -9.6257135e-05 -312.89603 0 707955 -312.89603 -312.89603 -1.1447804e-06 1.501784e-06 -2.2097254e-06 -2.7263996e-06 -312.89603 0 Loop time of 7.67711 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.896014237 -312.896027161 -312.896027161 Force two-norm initial, final = 0.0505644 3.79066e-08 Force max component initial, final = 0.0411506 9.03787e-09 Final line search alpha, max atom move = 1 9.03787e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2013 | 7.2013 | 7.2013 | 0.0 | 93.80 Neigh | 0.0034401 | 0.0034401 | 0.0034401 | 0.0 | 0.04 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 1.39 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.01 Other | | 0.3648 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707955 -312.91447 -312.91447 -51.26559 60.121971 -71.99487 -141.92387 -312.91447 0 708000 -312.91459 -312.91459 4.5210824 12.970333 -3.2607626 3.8536765 -312.91459 0 708100 -312.91461 -312.91461 0.34827873 0.72876424 -1.5170118 1.8330837 -312.91461 0 708200 -312.91461 -312.91461 -0.040243858 -0.2602685 0.20585708 -0.06632015 -312.91461 0 708300 -312.91461 -312.91461 -0.23528465 -0.3391729 0.10707924 -0.47376031 -312.91461 0 708400 -312.91461 -312.91461 0.00041648876 0.00071655071 0.0068082179 -0.0062753023 -312.91461 0 708500 -312.91461 -312.91461 6.2459939e-06 9.9036568e-06 2.9189327e-05 -2.0355002e-05 -312.91461 0 708600 -312.91461 -312.91461 1.1885712e-06 1.0481931e-06 1.0128414e-06 1.5046791e-06 -312.91461 0 708623 -312.91461 -312.91461 2.1442868e-08 4.6450608e-08 2.4951143e-08 -7.073145e-09 -312.91461 0 Loop time of 11.0117 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.914466419 -312.914609913 -312.914609913 Force two-norm initial, final = 0.210836 2.95641e-10 Force max component initial, final = 0.172286 7.39586e-11 Final line search alpha, max atom move = 1 7.39586e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.019 | 10.019 | 10.019 | 0.0 | 90.98 Neigh | 0.16734 | 0.16734 | 0.16734 | 0.0 | 1.52 Comm | 0.19185 | 0.19185 | 0.19185 | 0.0 | 1.74 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.01 Other | | 0.6324 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708623 -312.94475 -312.94475 -65.531598 138.87651 -119.47341 -215.99789 -312.94475 0 708700 -312.94509 -312.94509 -2.3216588 -2.7465709 -2.4084753 -1.8099301 -312.94509 0 708800 -312.94509 -312.94509 -0.36798297 -0.47131904 -0.97016918 0.33753932 -312.94509 0 708900 -312.94509 -312.94509 1.1448734 0.70369855 1.7250548 1.0058668 -312.94509 0 709000 -312.94509 -312.94509 -0.31019525 -0.87777234 -0.02755966 -0.025253746 -312.94509 0 709100 -312.94509 -312.94509 0.0026890383 0.0021183824 0.021190705 -0.015241972 -312.94509 0 709200 -312.94509 -312.94509 7.3964663e-05 0.00014076665 -0.00029690599 0.00037803333 -312.94509 0 709300 -312.94509 -312.94509 -8.3405107e-05 1.7057694e-05 -9.4876677e-05 -0.00017239634 -312.94509 0 709324 -312.94509 -312.94509 5.988122e-06 5.5154079e-06 4.9427032e-06 7.5062551e-06 -312.94509 0 Loop time of 11.7637 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.944752289 -312.945093507 -312.945093507 Force two-norm initial, final = 0.350431 1.4865e-08 Force max component initial, final = 0.262187 9.11175e-09 Final line search alpha, max atom move = 1 9.11175e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 90.83 Neigh | 0.24525 | 0.24525 | 0.24525 | 0.0 | 2.08 Comm | 0.22665 | 0.22665 | 0.22665 | 0.0 | 1.93 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.01 Other | | 0.605 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 48 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 : 709324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709324 -312.98446 -312.98446 -49.628952 250.60389 -155.42974 -244.06101 -312.98446 0 709400 -312.98498 -312.98498 -6.3282326 -13.096997 -0.2065135 -5.681187 -312.98498 0 709500 -312.98499 -312.98499 0.073787806 2.8250662 1.3790389 -3.9827417 -312.98499 0 709600 -312.98499 -312.98499 0.86354862 0.91779199 1.53629 0.13656386 -312.98499 0 709700 -312.98499 -312.98499 -0.0063557345 -0.013853221 0.006571633 -0.011785615 -312.98499 0 709800 -312.98499 -312.98499 -0.010480736 -0.057353284 -0.024067256 0.049978332 -312.98499 0 709831 -312.98499 -312.98499 0.0065613226 0.012481467 0.020459267 -0.013256767 -312.98499 0 Loop time of 8.7318 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.984462941 -312.984988898 -312.984988898 Force two-norm initial, final = 0.472555 3.5249e-05 Force max component initial, final = 0.304165 2.48337e-05 Final line search alpha, max atom move = 1 2.48337e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6539 | 7.6539 | 7.6539 | 0.0 | 87.66 Neigh | 0.36802 | 0.36802 | 0.36802 | 0.0 | 4.21 Comm | 0.20206 | 0.20206 | 0.20206 | 0.0 | 2.31 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.5067 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 709831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709831 -313.02993 -313.02993 -96.264102 238.67864 -214.26869 -313.20225 -313.02993 0 709900 -313.03071 -313.03071 -6.4922858 -8.8409853 -17.840331 7.2044586 -313.03071 0 710000 -313.03074 -313.03074 0.93746723 3.2477393 -1.0402121 0.60487456 -313.03074 0 710100 -313.03074 -313.03074 -0.14217165 0.092451694 1.0384468 -1.5574135 -313.03074 0 710200 -313.03074 -313.03074 0.24783459 0.22097416 0.22991204 0.29261756 -313.03074 0 710300 -313.03074 -313.03074 0.021535439 0.055920096 -0.022511237 0.031197459 -313.03074 0 710400 -313.03074 -313.03074 0.025334901 0.025102463 0.017493973 0.033408266 -313.03074 0 710451 -313.03074 -313.03074 -0.0055019336 -0.0072317021 -0.0055414929 -0.0037326058 -313.03074 0 Loop time of 10.536 on 1 procs for 620 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 = -313.029934804 -313.030736338 -313.030736338 Force two-norm initial, final = 0.553896 1.46606e-05 Force max component initial, final = 0.380115 8.77345e-06 Final line search alpha, max atom move = 1 8.77345e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3869 | 9.3869 | 9.3869 | 0.0 | 89.09 Neigh | 0.24857 | 0.24857 | 0.24857 | 0.0 | 2.36 Comm | 0.3258 | 0.3258 | 0.3258 | 0.0 | 3.09 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.21 Other | | 0.5529 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 710451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710451 -313.07767 -313.07767 -98.945469 275.95292 -251.82858 -320.96075 -313.07767 0 710500 -313.07849 -313.07849 -1.6190043 4.8780862 -4.3912361 -5.3438631 -313.07849 0 710600 -313.07855 -313.07855 -0.10872029 -0.11837961 -0.3696082 0.16182693 -313.07855 0 710700 -313.07855 -313.07855 0.3729841 0.11905958 -0.14851076 1.1484035 -313.07855 0 710800 -313.07855 -313.07855 -0.44963784 -0.2973805 -0.25765444 -0.79387858 -313.07855 0 710900 -313.07855 -313.07855 -0.052549428 -0.024050714 -0.063478366 -0.070119203 -313.07855 0 711000 -313.07855 -313.07855 -0.0033905046 -0.0053367424 -0.0035174976 -0.0013172737 -313.07855 0 711100 -313.07855 -313.07855 -0.00018725122 0.00012477342 -0.00025790644 -0.00042862064 -313.07855 0 711158 -313.07855 -313.07855 5.1891703e-05 5.0524376e-05 4.9865912e-05 5.528482e-05 -313.07855 0 Loop time of 11.9624 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.077672352 -313.078547275 -313.078547275 Force two-norm initial, final = 0.607194 1.18425e-07 Force max component initial, final = 0.389479 6.70911e-08 Final line search alpha, max atom move = 1 6.70911e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.773 | 10.773 | 10.773 | 0.0 | 90.05 Neigh | 0.3439 | 0.3439 | 0.3439 | 0.0 | 2.87 Comm | 0.22873 | 0.22873 | 0.22873 | 0.0 | 1.91 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.01 Other | | 0.6154 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 711158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711158 -313.12078 -313.12078 -51.97415 366.01299 -263.77746 -258.15798 -313.12078 0 711200 -313.12144 -313.12144 -8.5919099 -36.289432 4.8967473 5.6169555 -313.12144 0 711300 -313.12147 -313.12147 -2.3073378 -5.7167875 0.36088054 -1.5661065 -313.12147 0 711400 -313.12148 -313.12148 0.36293792 1.2170262 -0.067105002 -0.061107417 -313.12148 0 711500 -313.12148 -313.12148 1.2120033 1.049563 0.78645383 1.7999931 -313.12148 0 711600 -313.12148 -313.12148 0.019226547 0.097219402 0.096194341 -0.1357341 -313.12148 0 711700 -313.12148 -313.12148 -0.24442596 -0.29222086 -0.22884927 -0.21220774 -313.12148 0 711800 -313.12148 -313.12148 0.035915477 0.039058021 0.013943818 0.054744591 -313.12148 0 711900 -313.12148 -313.12148 2.790967e-05 0.00013788838 -0.001034249 0.00098008959 -313.12148 0 711951 -313.12148 -313.12148 4.6667957e-07 2.6750877e-05 -1.0951472e-05 -1.4399366e-05 -313.12148 0 Loop time of 13.5049 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.120783305 -313.121475804 -313.121475804 Force two-norm initial, final = 0.637573 1.08236e-07 Force max component initial, final = 0.444088 3.2443e-08 Final line search alpha, max atom move = 1 3.2443e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.972 | 11.972 | 11.972 | 0.0 | 88.65 Neigh | 0.51147 | 0.51147 | 0.51147 | 0.0 | 3.79 Comm | 0.28403 | 0.28403 | 0.28403 | 0.0 | 2.10 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.01 Other | | 0.7356 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4999 ave 4999 max 4999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 711951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711951 -313.15269 -313.15269 -105.22311 278.27237 -297.38531 -296.55639 -313.15269 0 712000 -313.15326 -313.15326 -10.304726 14.588339 -31.543596 -13.958922 -313.15326 0 712100 -313.15329 -313.15329 3.032896 3.9200024 0.54025304 4.6384327 -313.15329 0 712200 -313.15329 -313.15329 1.378402 2.1803492 1.2593749 0.69548198 -313.15329 0 712300 -313.1533 -313.1533 0.2275618 -0.17030409 0.087201026 0.76578846 -313.1533 0 712400 -313.1533 -313.1533 0.050758293 0.058427876 0.020330849 0.073516154 -313.1533 0 712500 -313.1533 -313.1533 0.00050170402 0.00088653917 0.00014650564 0.00047206725 -313.1533 0 712600 -313.1533 -313.1533 1.4173322e-05 2.7789351e-05 9.2987913e-06 5.4318251e-06 -313.1533 0 712660 -313.1533 -313.1533 2.1530247e-08 1.3702524e-06 1.4091643e-06 -2.714826e-06 -313.1533 0 Loop time of 11.883 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 = -313.152689231 -313.153295381 -313.153295381 Force two-norm initial, final = 0.616041 7.95556e-09 Force max component initial, final = 0.360794 3.29384e-09 Final line search alpha, max atom move = 1 3.29384e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 91.32 Neigh | 0.15474 | 0.15474 | 0.15474 | 0.0 | 1.30 Comm | 0.16628 | 0.16628 | 0.16628 | 0.0 | 1.40 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.01 Other | | 0.7091 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 42 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 : 712660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712660 -313.16734 -313.16734 -3.5148908 352.58294 -281.2776 -81.850014 -313.16734 0 712700 -313.16754 -313.16754 0.44058209 -2.097544 0.70659056 2.7126997 -313.16754 0 712800 -313.16754 -313.16754 0.061991233 0.63971611 0.2131837 -0.66692612 -313.16754 0 712900 -313.16754 -313.16754 -0.83415556 -0.38133146 -0.77212886 -1.3490064 -313.16754 0 713000 -313.16754 -313.16754 0.099943994 0.512085 0.050684074 -0.26293709 -313.16754 0 713100 -313.16754 -313.16754 0.014892252 0.045632521 -0.0031092494 0.0021534847 -313.16754 0 713160 -313.16754 -313.16754 3.8702999e-05 9.0025198e-05 6.6604073e-05 -4.0520276e-05 -313.16754 0 Loop time of 8.29123 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.167342276 -313.167540053 -313.167540053 Force two-norm initial, final = 0.557041 1.67883e-07 Force max component initial, final = 0.427701 1.09166e-07 Final line search alpha, max atom move = 1 1.09166e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5716 | 7.5716 | 7.5716 | 0.0 | 91.32 Neigh | 0.093807 | 0.093807 | 0.093807 | 0.0 | 1.13 Comm | 0.15748 | 0.15748 | 0.15748 | 0.0 | 1.90 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.01 Other | | 0.4672 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713160 -313.1583 -313.1583 -15.603948 272.77131 -280.08087 -39.502286 -313.1583 0 713200 -313.15845 -313.15845 -8.7357402 5.4158695 -22.03993 -9.5831603 -313.15845 0 713300 -313.15847 -313.15847 1.0732431 -0.35195501 4.1239813 -0.55229693 -313.15847 0 713400 -313.15847 -313.15847 -0.91000798 -2.9251292 -0.8383441 1.0334493 -313.15847 0 713500 -313.15847 -313.15847 -0.18729199 -0.14485347 0.25983182 -0.67685433 -313.15847 0 713600 -313.15847 -313.15847 0.02337069 0.026592786 0.0088640761 0.034655208 -313.15847 0 713631 -313.15847 -313.15847 0.030073901 0.06915654 0.006495037 0.014570126 -313.15847 0 Loop time of 7.96376 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.158295908 -313.158468627 -313.158468627 Force two-norm initial, final = 0.47743 8.75785e-05 Force max component initial, final = 0.33975 8.38643e-05 Final line search alpha, max atom move = 1 8.38643e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2071 | 7.2071 | 7.2071 | 0.0 | 90.50 Neigh | 0.15152 | 0.15152 | 0.15152 | 0.0 | 1.90 Comm | 0.21847 | 0.21847 | 0.21847 | 0.0 | 2.74 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021163 | 0.021163 | 0.021163 | 0.0 | 0.27 Other | | 0.3653 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713631 -313.12106 -313.12106 46.154 193.39447 -279.9487 225.01623 -313.12106 0 713700 -313.1216 -313.1216 9.0739763 21.854825 -8.8919269 14.259031 -313.1216 0 713800 -313.12163 -313.12163 -3.7404984 -15.890481 -11.20649 15.875476 -313.12163 0 713900 -313.12164 -313.12164 -3.3768267 -4.17231 -1.8812435 -4.0769265 -313.12164 0 714000 -313.12164 -313.12164 0.1459978 -0.14754473 -0.003416488 0.58895462 -313.12164 0 714100 -313.12164 -313.12164 -0.0074208273 -0.017896215 -0.0037872892 -0.00057897794 -313.12164 0 714200 -313.12164 -313.12164 0.0044238236 0.00041104151 0.0092411876 0.0036192418 -313.12164 0 714300 -313.12164 -313.12164 0.00034152729 0.0013168683 -0.00028205541 -1.0230968e-05 -313.12164 0 714400 -313.12164 -313.12164 6.1732646e-07 -1.2624907e-05 2.2592973e-05 -8.1160869e-06 -313.12164 0 714500 -313.12164 -313.12164 1.6534662e-08 8.0705641e-08 -9.8312239e-09 -2.1270429e-08 -313.12164 0 714591 -313.12164 -313.12164 -1.2762665e-09 -2.3991509e-09 2.2798066e-09 -3.7094553e-09 -313.12164 0 Loop time of 16.1058 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.1210621 -313.121638183 -313.121638183 Force two-norm initial, final = 0.501838 1.33569e-11 Force max component initial, final = 0.339583 4.49922e-12 Final line search alpha, max atom move = 1 4.49922e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.575 | 14.575 | 14.575 | 0.0 | 90.50 Neigh | 0.43662 | 0.43662 | 0.43662 | 0.0 | 2.71 Comm | 0.28306 | 0.28306 | 0.28306 | 0.0 | 1.76 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.01 Other | | 0.8089 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 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 : 714591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714591 -313.05562 -313.05562 108.095 136.37554 -241.65995 429.56941 -313.05562 0 714600 -313.05673 -313.05673 41.931151 39.289158 -37.960275 124.46457 -313.05673 0 714700 -313.0571 -313.0571 5.0099003 10.100887 -0.66346643 5.5922804 -313.0571 0 714800 -313.05711 -313.05711 2.3355056 5.0382853 -0.76686907 2.7351004 -313.05711 0 714900 -313.05711 -313.05711 -0.33560002 0.26566057 -0.12147791 -1.1509827 -313.05711 0 715000 -313.05711 -313.05711 -0.26786506 -0.59686393 -0.1580805 -0.048650763 -313.05711 0 715100 -313.05711 -313.05711 0.14106517 0.23608058 0.28571397 -0.09859905 -313.05711 0 715200 -313.05711 -313.05711 0.076988645 0.16621482 0.03047746 0.034273652 -313.05711 0 715300 -313.05711 -313.05711 -0.019257905 0.057540101 0.0024830733 -0.11779689 -313.05711 0 715400 -313.05711 -313.05711 0.0062636921 0.0069690848 0.0049061575 0.0069158341 -313.05711 0 715458 -313.05711 -313.05711 2.4692481e-06 -2.3562078e-06 6.8907454e-06 2.8732068e-06 -313.05711 0 Loop time of 14.5768 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.055616975 -313.057114561 -313.057114561 Force two-norm initial, final = 0.638119 5.3407e-08 Force max component initial, final = 0.521136 1.34191e-08 Final line search alpha, max atom move = 1 1.34191e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.13 | 13.13 | 13.13 | 0.0 | 90.07 Neigh | 0.32722 | 0.32722 | 0.32722 | 0.0 | 2.24 Comm | 0.35995 | 0.35995 | 0.35995 | 0.0 | 2.47 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.15 Other | | 0.7377 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 715458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715458 -312.96517 -312.96517 206.84064 93.501691 -175.9907 703.01091 -312.96517 0 715500 -312.96822 -312.96822 35.555516 4.5027691 84.178201 17.985578 -312.96822 0 715600 -312.96836 -312.96836 -1.5314527 5.5168824 -5.1893764 -4.921864 -312.96836 0 715700 -312.96838 -312.96838 -2.3735841 -2.7212586 -6.1259255 1.7264318 -312.96838 0 715800 -312.96838 -312.96838 4.1530258 -1.5376776 4.1201682 9.8765867 -312.96838 0 715900 -312.96838 -312.96838 0.055789329 0.73785731 0.20335419 -0.77384351 -312.96838 0 716000 -312.96838 -312.96838 -0.015808966 -0.01497435 -0.016058072 -0.016394477 -312.96838 0 716100 -312.96838 -312.96838 0.00074422535 0.00091688316 -0.0011474652 0.0024632581 -312.96838 0 716157 -312.96838 -312.96838 -0.00090130281 0.00016503337 -0.003777992 0.00090905021 -312.96838 0 Loop time of 12.0776 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.965169799 -312.968384683 -312.968384683 Force two-norm initial, final = 0.91219 4.7531e-06 Force max component initial, final = 0.852989 4.58595e-06 Final line search alpha, max atom move = 1 4.58595e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.791 | 10.791 | 10.791 | 0.0 | 89.35 Neigh | 0.49145 | 0.49145 | 0.49145 | 0.0 | 4.07 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 1.04 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.18 Other | | 0.6472 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716157 -312.85584 -312.85584 165.25244 -58.63423 -180.2129 734.60444 -312.85584 0 716200 -312.85965 -312.85965 -5.2422627 1.2663744 -16.216076 -0.77708612 -312.85965 0 716300 -312.85991 -312.85991 0.084579593 0.47732338 -0.84578795 0.62220335 -312.85991 0 716400 -312.85991 -312.85991 -0.049987983 -0.18010018 0.6327398 -0.60260357 -312.85991 0 716500 -312.85991 -312.85991 0.71440323 1.0892591 1.3448444 -0.29089385 -312.85991 0 716600 -312.85991 -312.85991 0.3131265 -0.15996392 -0.0047506209 1.104094 -312.85991 0 716700 -312.85991 -312.85991 0.0353447 0.03852358 0.053075036 0.014435483 -312.85991 0 716800 -312.85991 -312.85991 -0.0012164627 -0.002825241 -0.0022204411 0.0013962939 -312.85991 0 716900 -312.85991 -312.85991 -3.5076846e-05 -0.00026073745 0.00020782071 -5.2313795e-05 -312.85991 0 717000 -312.85991 -312.85991 -4.0736106e-08 8.0274271e-08 -1.305042e-07 -7.1978389e-08 -312.85991 0 717050 -312.85991 -312.85991 1.0988248e-09 -3.4114981e-09 2.4682979e-09 4.2396748e-09 -312.85991 0 Loop time of 15.1053 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.855839473 -312.859913217 -312.859913217 Force two-norm initial, final = 0.955607 8.68429e-12 Force max component initial, final = 0.891573 5.14453e-12 Final line search alpha, max atom move = 1 5.14453e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.466 | 13.466 | 13.466 | 0.0 | 89.15 Neigh | 0.43908 | 0.43908 | 0.43908 | 0.0 | 2.91 Comm | 0.26751 | 0.26751 | 0.26751 | 0.0 | 1.77 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 0.01 Other | | 0.9305 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 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 : 717050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717050 -312.73275 -312.73275 184.56886 -138.9814 -144.84837 837.53636 -312.73275 0 717100 -312.73765 -312.73765 -22.078807 -39.233524 -21.861703 -5.141193 -312.73765 0 717200 -312.73785 -312.73785 -4.3103331 -9.7020862 -8.6576061 5.4286929 -312.73785 0 717300 -312.73786 -312.73786 0.011952698 0.059524477 -0.10168213 0.07801575 -312.73786 0 717400 -312.73786 -312.73786 0.032373417 -0.037302862 0.030754531 0.10366858 -312.73786 0 717500 -312.73786 -312.73786 -0.01873613 -0.023258025 -0.029443247 -0.0035071165 -312.73786 0 717600 -312.73786 -312.73786 -4.7473282e-05 0.00034436653 -9.2840968e-06 -0.00047750227 -312.73786 0 717700 -312.73786 -312.73786 -5.8484752e-06 -3.4321267e-06 -1.1087735e-05 -3.0255638e-06 -312.73786 0 717732 -312.73786 -312.73786 -6.4676889e-06 -8.1253177e-05 7.8164993e-05 -1.6314883e-05 -312.73786 0 Loop time of 11.7563 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.732747715 -312.737857842 -312.737857842 Force two-norm initial, final = 1.0848 1.45769e-07 Force max component initial, final = 1.01674 9.86823e-08 Final line search alpha, max atom move = 1 9.86823e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 87.29 Neigh | 0.52905 | 0.52905 | 0.52905 | 0.0 | 4.50 Comm | 0.21734 | 0.21734 | 0.21734 | 0.0 | 1.85 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.01 Other | | 0.7464 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 717732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717732 -312.60354 -312.60354 168.18291 -239.93267 -121.05301 865.53439 -312.60354 0 717800 -312.60882 -312.60882 15.51757 -18.478323 24.999631 40.031402 -312.60882 0 717900 -312.60899 -312.60899 -1.652803 -9.7660541 6.0960564 -1.2884112 -312.60899 0 718000 -312.609 -312.609 2.0141846 0.79025786 2.0323868 3.2199091 -312.609 0 718100 -312.609 -312.609 2.277479 2.6748295 3.4286445 0.72896314 -312.609 0 718200 -312.609 -312.609 0.030431879 0.67597616 -0.4636787 -0.12100182 -312.609 0 718300 -312.609 -312.609 0.011297263 0.012356483 0.070281495 -0.04874619 -312.609 0 718400 -312.609 -312.609 0.0037698918 0.021833122 0.0048355772 -0.015359024 -312.609 0 718500 -312.609 -312.609 -0.00023913102 0.00056244337 -0.001200853 -7.8983419e-05 -312.609 0 718538 -312.609 -312.609 -0.00018391692 0.00087625597 0.0011160463 -0.002544053 -312.609 0 Loop time of 13.9824 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.603540238 -312.608998025 -312.608998025 Force two-norm initial, final = 1.14168 3.54916e-06 Force max component initial, final = 1.05101 3.0885e-06 Final line search alpha, max atom move = 1 3.0885e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.191 | 12.191 | 12.191 | 0.0 | 87.19 Neigh | 0.74865 | 0.74865 | 0.74865 | 0.0 | 5.35 Comm | 0.36454 | 0.36454 | 0.36454 | 0.0 | 2.61 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.01 Other | | 0.6765 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 718538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718538 -312.47359 -312.47359 172.10978 -274.63646 -91.751376 882.71717 -312.47359 0 718600 -312.4789 -312.4789 -16.067251 -25.349306 29.0822 -51.934647 -312.4789 0 718700 -312.47907 -312.47907 -9.5286824 -12.227072 -7.658196 -8.7007796 -312.47907 0 718800 -312.47907 -312.47907 1.6895296 3.3966309 0.74422043 0.92773757 -312.47907 0 718900 -312.47908 -312.47908 -0.027585804 -0.21642816 0.11575991 0.017910838 -312.47908 0 719000 -312.47908 -312.47908 0.23605015 0.23046655 0.36755473 0.11012917 -312.47908 0 719100 -312.47908 -312.47908 0.0044511473 0.067738961 0.01602257 -0.070408089 -312.47908 0 719200 -312.47908 -312.47908 -0.1588809 -0.20053544 -0.092345895 -0.18376136 -312.47908 0 719300 -312.47908 -312.47908 0.00074058996 -0.0063769157 0.0042989387 0.0042997469 -312.47908 0 719349 -312.47908 -312.47908 -0.0054744961 -0.0011001281 -0.016855847 0.0015324867 -312.47908 0 Loop time of 13.968 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.473593536 -312.479076713 -312.479076713 Force two-norm initial, final = 1.16907 2.06645e-05 Force max component initial, final = 1.07215 2.04781e-05 Final line search alpha, max atom move = 1 2.04781e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 87.62 Neigh | 0.70652 | 0.70652 | 0.70652 | 0.0 | 5.06 Comm | 0.31916 | 0.31916 | 0.31916 | 0.0 | 2.28 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.01 Other | | 0.7022 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 109 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 : 719349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719349 -312.45865 -312.45865 25.289073 -4.2977875 -57.379889 137.5449 -312.45865 0 719400 -312.45878 -312.45878 -1.8558576 -4.7710235 0.44491824 -1.2414676 -312.45878 0 719500 -312.45879 -312.45879 -0.68056873 -0.95190863 -0.59014001 -0.49965755 -312.45879 0 719600 -312.45879 -312.45879 -0.52103272 -0.24553859 -0.32880292 -0.98875663 -312.45879 0 719700 -312.45879 -312.45879 -0.24949625 -0.26438686 -0.21763497 -0.26646691 -312.45879 0 719800 -312.45879 -312.45879 0.18458091 0.15416791 0.31762388 0.081950942 -312.45879 0 719900 -312.45879 -312.45879 0.10867327 0.15251993 -0.016143446 0.18964333 -312.45879 0 720000 -312.45879 -312.45879 0.046024065 0.039154813 0.076605609 0.022311772 -312.45879 0 720100 -312.45879 -312.45879 -0.0014017452 -0.030695651 0.018667622 0.007822793 -312.45879 0 720200 -312.45879 -312.45879 -1.6381785e-05 -1.5940955e-05 -1.767329e-05 -1.5531109e-05 -312.45879 0 720300 -312.45879 -312.45879 6.3380781e-09 5.6788208e-08 -9.1601906e-09 -2.8613783e-08 -312.45879 0 720400 -312.45879 -312.45879 -4.4165951e-09 -6.1456184e-09 5.7561894e-09 -1.2860356e-08 -312.45879 0 720434 -312.45879 -312.45879 2.3288168e-09 1.1994482e-08 2.8333921e-09 -7.8414239e-09 -312.45879 0 Loop time of 17.9438 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.458648221 -312.458787661 -312.458787661 Force two-norm initial, final = 0.187456 1.88839e-11 Force max component initial, final = 0.167109 1.45732e-11 Final line search alpha, max atom move = 1 1.45732e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.545 | 16.545 | 16.545 | 0.0 | 92.21 Neigh | 0.080349 | 0.080349 | 0.080349 | 0.0 | 0.45 Comm | 0.26867 | 0.26867 | 0.26867 | 0.0 | 1.50 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0021992 | 0.0021992 | 0.0021992 | 0.0 | 0.01 Other | | 1.047 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720434 -312.32621 -312.32621 171.31889 -285.12876 -76.830936 875.91636 -312.32621 0 720500 -312.33131 -312.33131 43.640034 41.802017 61.913139 27.204946 -312.33131 0 720600 -312.33142 -312.33142 -4.044063 -7.6814989 0.78783032 -5.2385205 -312.33142 0 720700 -312.33142 -312.33142 0.18448501 0.090021369 0.86225178 -0.39881812 -312.33142 0 720800 -312.33142 -312.33142 -0.056602301 -0.053571464 -0.078238684 -0.037996755 -312.33142 0 720900 -312.33142 -312.33142 -8.9643079e-05 -5.2109462e-05 -5.0030621e-05 -0.00016678916 -312.33142 0 720972 -312.33142 -312.33142 -2.2571359e-06 -1.2957359e-05 -8.195689e-06 1.438164e-05 -312.33142 0 Loop time of 9.08438 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.326214267 -312.331420412 -312.331420412 Force two-norm initial, final = 1.16224 3.75573e-08 Force max component initial, final = 1.06423 1.74703e-08 Final line search alpha, max atom move = 1 1.74703e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.012 | 8.012 | 8.012 | 0.0 | 88.20 Neigh | 0.32375 | 0.32375 | 0.32375 | 0.0 | 3.56 Comm | 0.18593 | 0.18593 | 0.18593 | 0.0 | 2.05 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.01 Other | | 0.5614 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 59 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 : 720972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720972 -312.21016 -312.21016 212.40777 -212.23794 -32.546865 882.00812 -312.21016 0 721000 -312.21473 -312.21473 -42.693721 -20.114295 -74.20895 -33.757919 -312.21473 0 721100 -312.21517 -312.21517 2.6387914 3.6504576 1.0271834 3.2387331 -312.21517 0 721200 -312.21518 -312.21518 -1.5366705 -1.8446564 -0.011769182 -2.7535859 -312.21518 0 721300 -312.21519 -312.21519 -0.42266037 -0.17756287 0.053895116 -1.1443133 -312.21519 0 721400 -312.21519 -312.21519 -0.050199115 -0.14699058 0.14229494 -0.1459017 -312.21519 0 721500 -312.21519 -312.21519 -0.060367488 -0.57680891 0.0093512129 0.38635523 -312.21519 0 721600 -312.21519 -312.21519 -0.13005164 -0.14430319 -0.15483426 -0.091017456 -312.21519 0 721700 -312.21519 -312.21519 0.00036430478 0.0003374486 0.0003821461 0.00037331964 -312.21519 0 721741 -312.21519 -312.21519 -2.1708511e-05 -0.001439495 0.0013784075 -4.0380931e-06 -312.21519 0 Loop time of 13.1363 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.210159398 -312.215190995 -312.215190995 Force two-norm initial, final = 1.13778 2.48169e-06 Force max component initial, final = 1.07194 1.75052e-06 Final line search alpha, max atom move = 1 1.75052e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.902 | 11.902 | 11.902 | 0.0 | 90.60 Neigh | 0.41442 | 0.41442 | 0.41442 | 0.0 | 3.15 Comm | 0.20876 | 0.20876 | 0.20876 | 0.0 | 1.59 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.01 Other | | 0.6095 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 98 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 : 721741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721741 -312.11108 -312.11108 177.03202 -194.14174 -18.11162 743.34942 -312.11108 0 721800 -312.1147 -312.1147 5.2814134 5.1547498 5.3743979 5.3150926 -312.1147 0 721900 -312.11484 -312.11484 -4.563637 -0.079568299 -10.050781 -3.5605622 -312.11484 0 722000 -312.11485 -312.11485 0.3097983 0.81587398 0.22236282 -0.1088419 -312.11485 0 722100 -312.11485 -312.11485 0.0089778936 -0.53978094 0.76710264 -0.20038802 -312.11485 0 722200 -312.11485 -312.11485 -0.15719074 -0.57746332 -0.1531006 0.25899171 -312.11485 0 722300 -312.11485 -312.11485 -0.0032556988 -0.17600283 0.098070028 0.068165709 -312.11485 0 722400 -312.11485 -312.11485 0.0055455082 -0.042154644 0.03393538 0.024855788 -312.11485 0 722500 -312.11485 -312.11485 0.003229924 0.0031678695 0.0029541659 0.0035677366 -312.11485 0 722600 -312.11485 -312.11485 0.0005734455 0.00012369669 0.00027048995 0.0013261498 -312.11485 0 722700 -312.11485 -312.11485 5.5070411e-06 3.7379208e-06 6.0199542e-06 6.7632484e-06 -312.11485 0 722800 -312.11485 -312.11485 4.6845976e-08 -1.5169661e-08 7.9743776e-08 7.5963815e-08 -312.11485 0 722900 -312.11485 -312.11485 8.3639228e-09 3.1375703e-10 1.1597828e-08 1.3180184e-08 -312.11485 0 722956 -312.11485 -312.11485 -5.8091908e-09 -2.7860578e-09 -4.2631545e-09 -1.037836e-08 -312.11485 0 Loop time of 20.2927 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.111081428 -312.11485459 -312.11485459 Force two-norm initial, final = 0.965358 1.49396e-11 Force max component initial, final = 0.903796 1.26177e-11 Final line search alpha, max atom move = 1 1.26177e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.413 | 18.413 | 18.413 | 0.0 | 90.74 Neigh | 0.40486 | 0.40486 | 0.40486 | 0.0 | 2.00 Comm | 0.328 | 0.328 | 0.328 | 0.0 | 1.62 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.022806 | 0.022806 | 0.022806 | 0.0 | 0.11 Other | | 1.123 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722956 -312.02916 -312.02916 113.53835 -216.9868 -27.99968 585.60153 -312.02916 0 723000 -312.03133 -312.03133 -36.799416 16.730887 -111.15682 -15.972315 -312.03133 0 723100 -312.0314 -312.0314 5.5883932 0.71886293 0.098132792 15.948184 -312.0314 0 723200 -312.03142 -312.03142 -0.66503438 -0.95750143 -0.82556616 -0.21203554 -312.03142 0 723300 -312.03142 -312.03142 -0.035032583 -0.0030432624 -0.052373534 -0.049680953 -312.03142 0 723400 -312.03142 -312.03142 0.024200859 0.044520541 0.018075805 0.010006233 -312.03142 0 723500 -312.03142 -312.03142 1.8302754e-05 -3.64143e-05 0.00014378241 -5.2459847e-05 -312.03142 0 723600 -312.03142 -312.03142 7.876743e-08 2.3796637e-07 -7.7532315e-08 7.5868236e-08 -312.03142 0 723634 -312.03142 -312.03142 1.8095812e-07 1.0373245e-06 -3.7193317e-06 3.2248816e-06 -312.03142 0 Loop time of 11.5676 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.029162255 -312.031420673 -312.031420673 Force two-norm initial, final = 0.785405 6.14285e-09 Force max component initial, final = 0.712274 4.52453e-09 Final line search alpha, max atom move = 1 4.52453e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.236 | 10.236 | 10.236 | 0.0 | 88.49 Neigh | 0.42449 | 0.42449 | 0.42449 | 0.0 | 3.67 Comm | 0.25605 | 0.25605 | 0.25605 | 0.0 | 2.21 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0014935 | 0.0014935 | 0.0014935 | 0.0 | 0.01 Other | | 0.6489 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 723634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723634 -311.9637 -311.9637 104.83032 -136.74752 -14.75767 465.99615 -311.9637 0 723700 -311.96508 -311.96508 37.818484 11.113741 51.450464 50.891248 -311.96508 0 723800 -311.96511 -311.96511 -1.9172685 -0.41859345 -1.5444513 -3.7887609 -311.96511 0 723900 -311.96511 -311.96511 -1.4335167 -1.8799896 -1.2152296 -1.205331 -311.96511 0 724000 -311.96511 -311.96511 0.00061012613 0.0024051686 0.026793276 -0.027368066 -311.96511 0 724100 -311.96511 -311.96511 -3.4373216e-07 0.0017119546 -0.001480613 -0.00023237281 -311.96511 0 724200 -311.96511 -311.96511 -1.7448855e-07 -6.1239832e-07 1.9233341e-07 -1.0340075e-07 -311.96511 0 724300 -311.96511 -311.96511 6.5646755e-10 8.0569186e-09 -4.1182092e-09 -1.9693068e-09 -311.96511 0 724372 -311.96511 -311.96511 1.0799896e-08 8.8106027e-09 1.1726172e-08 1.1862914e-08 -311.96511 0 Loop time of 12.346 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.963699045 -311.965107408 -311.965107408 Force two-norm initial, final = 0.611074 2.51859e-11 Force max component initial, final = 0.566911 1.44312e-11 Final line search alpha, max atom move = 1 1.44312e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.369 | 11.369 | 11.369 | 0.0 | 92.09 Neigh | 0.26874 | 0.26874 | 0.26874 | 0.0 | 2.18 Comm | 0.13477 | 0.13477 | 0.13477 | 0.0 | 1.09 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.01 Other | | 0.5719 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724372 -311.91772 -311.91772 131.6412 1.2518822 22.23486 371.43687 -311.91772 0 724400 -311.91849 -311.91849 5.6259283 12.29538 -10.584271 15.166676 -311.91849 0 724500 -311.91855 -311.91855 -0.69861496 -0.16279648 -1.5697625 -0.36328593 -311.91855 0 724600 -311.91855 -311.91855 -0.47063585 0.48408747 -0.90128824 -0.9947068 -311.91855 0 724700 -311.91855 -311.91855 -0.10151991 0.089480929 -0.24958019 -0.14446047 -311.91855 0 724772 -311.91855 -311.91855 0.00065011595 0.0037240219 -0.0021098442 0.00033617012 -311.91855 0 Loop time of 6.8055 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.917722385 -311.918553412 -311.918553412 Force two-norm initial, final = 0.467085 6.04435e-06 Force max component initial, final = 0.451957 4.53233e-06 Final line search alpha, max atom move = 1 4.53233e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9518 | 5.9518 | 5.9518 | 0.0 | 87.46 Neigh | 0.21213 | 0.21213 | 0.21213 | 0.0 | 3.12 Comm | 0.235 | 0.235 | 0.235 | 0.0 | 3.45 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.01 Other | | 0.4056 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 724772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724772 -311.89292 -311.89292 74.921299 -60.69847 91.824579 193.63779 -311.89292 0 724800 -311.89319 -311.89319 -5.8239424 1.9025416 -9.4827689 -9.8915999 -311.89319 0 724900 -311.89321 -311.89321 -1.1711716 -3.8360592 3.2709516 -2.9484072 -311.89321 0 725000 -311.89322 -311.89322 -0.43052168 1.4663383 -1.5682036 -1.1896997 -311.89322 0 725100 -311.89322 -311.89322 -0.17636921 0.21818167 -0.50960873 -0.23768057 -311.89322 0 725200 -311.89322 -311.89322 0.0036604906 0.0041201142 0.0049304857 0.0019308719 -311.89322 0 725300 -311.89322 -311.89322 0.00025066966 -0.0031120177 0.0031688678 0.00069515883 -311.89322 0 725400 -311.89322 -311.89322 5.2244923e-05 5.7152248e-05 8.1608384e-05 1.7974136e-05 -311.89322 0 725478 -311.89322 -311.89322 3.3930192e-06 5.8012249e-07 1.2092108e-06 8.3897242e-06 -311.89322 0 Loop time of 11.6304 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.89292227 -311.893216075 -311.893216075 Force two-norm initial, final = 0.279161 1.11283e-08 Force max component initial, final = 0.235668 1.02111e-08 Final line search alpha, max atom move = 1 1.02111e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 91.28 Neigh | 0.14367 | 0.14367 | 0.14367 | 0.0 | 1.24 Comm | 0.25781 | 0.25781 | 0.25781 | 0.0 | 2.22 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.01 Other | | 0.6113 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725478 -311.88852 -311.88852 -47.303632 -102.8452 -6.1531576 -32.912538 -311.88852 0 725500 -311.88854 -311.88854 0.97604968 6.1117951 -3.7187125 0.53506643 -311.88854 0 725600 -311.88854 -311.88854 -0.59251426 -1.4159923 -0.95666955 0.59511907 -311.88854 0 725700 -311.88854 -311.88854 0.9217665 2.3638861 0.51684481 -0.11543146 -311.88854 0 725800 -311.88854 -311.88854 -0.0075820483 -0.1192055 0.12644987 -0.029990513 -311.88854 0 725900 -311.88854 -311.88854 0.00050715626 0.00074929795 -0.00026225697 0.0010344278 -311.88854 0 726000 -311.88854 -311.88854 4.8382687e-07 -3.8428139e-06 4.8376015e-06 4.5669308e-07 -311.88854 0 726100 -311.88854 -311.88854 8.3640341e-09 -3.4116038e-08 2.5882469e-08 3.3325672e-08 -311.88854 0 726104 -311.88854 -311.88854 7.6048501e-08 1.4902354e-07 3.121086e-08 4.7911102e-08 -311.88854 0 Loop time of 10.2019 on 1 procs for 626 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 = -311.888518371 -311.888538111 -311.888538111 Force two-norm initial, final = 0.132532 1.94787e-10 Force max component initial, final = 0.125183 1.81394e-10 Final line search alpha, max atom move = 1 1.81394e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3886 | 9.3886 | 9.3886 | 0.0 | 92.03 Neigh | 0.01802 | 0.01802 | 0.01802 | 0.0 | 0.18 Comm | 0.15368 | 0.15368 | 0.15368 | 0.0 | 1.51 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.21 Other | | 0.6197 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 726104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726104 -311.90435 -311.90435 -74.917221 -20.409002 -49.424445 -154.91822 -311.90435 0 726200 -311.90448 -311.90448 1.4327642 0.012906955 -2.8441436 7.1295292 -311.90448 0 726300 -311.90449 -311.90449 0.14207572 -0.34827076 0.97968045 -0.20518252 -311.90449 0 726400 -311.90449 -311.90449 0.13991826 -0.20610779 0.33906425 0.28679833 -311.90449 0 726500 -311.90449 -311.90449 -0.034092373 0.040678972 -0.019399089 -0.123557 -311.90449 0 726551 -311.90449 -311.90449 0.020782236 0.042464654 0.044546765 -0.02466471 -311.90449 0 Loop time of 7.3846 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.90434831 -311.904485441 -311.904485441 Force two-norm initial, final = 0.20443 9.85781e-05 Force max component initial, final = 0.188555 5.42148e-05 Final line search alpha, max atom move = 1 5.42148e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8358 | 6.8358 | 6.8358 | 0.0 | 92.57 Neigh | 0.16474 | 0.16474 | 0.16474 | 0.0 | 2.23 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 1.38 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.01 Other | | 0.2814 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 726551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726551 -311.94114 -311.94114 -63.249874 68.003401 -21.939951 -235.81307 -311.94114 0 726600 -311.94153 -311.94153 -0.10994675 -14.721954 6.8609686 7.5311453 -311.94153 0 726700 -311.94155 -311.94155 0.5605434 0.40074284 -1.5427101 2.8235975 -311.94155 0 726800 -311.94155 -311.94155 0.61285385 0.091312461 0.19004206 1.557207 -311.94155 0 726900 -311.94155 -311.94155 0.064546664 0.16846355 -0.17485611 0.20003255 -311.94155 0 727000 -311.94155 -311.94155 0.0059390956 0.0046714803 0.0064040682 0.0067417384 -311.94155 0 727073 -311.94155 -311.94155 -0.00029618276 -0.0020150062 0.0015163903 -0.00038993242 -311.94155 0 Loop time of 8.72581 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.941137334 -311.941551529 -311.941551529 Force two-norm initial, final = 0.31183 3.73077e-06 Force max component initial, final = 0.286981 2.45185e-06 Final line search alpha, max atom move = 1 2.45185e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6825 | 7.6825 | 7.6825 | 0.0 | 88.04 Neigh | 0.28662 | 0.28662 | 0.28662 | 0.0 | 3.28 Comm | 0.12379 | 0.12379 | 0.12379 | 0.0 | 1.42 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.01 Other | | 0.6317 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 727073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727073 -311.99831 -311.99831 -90.837592 64.524497 32.770005 -369.80728 -311.99831 0 727100 -311.99919 -311.99919 -28.336516 -15.328957 -31.790172 -37.89042 -311.99919 0 727200 -311.99931 -311.99931 6.1586946 2.3534398 14.639268 1.4833758 -311.99931 0 727300 -311.99931 -311.99931 -0.8031605 -1.4945875 -0.5743163 -0.34057772 -311.99931 0 727400 -311.99931 -311.99931 -0.25446579 -1.3752481 -0.45342363 1.0652744 -311.99931 0 727500 -311.99931 -311.99931 -0.070344696 -0.13504242 0.079499351 -0.15549102 -311.99931 0 727600 -311.99931 -311.99931 -0.0049760757 -0.0017169237 -0.014129716 0.00091841262 -311.99931 0 727684 -311.99931 -311.99931 -0.0020589036 -0.0066610244 -0.0071543215 0.0076386351 -311.99931 0 Loop time of 10.3651 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.998310545 -311.999311422 -311.999311422 Force two-norm initial, final = 0.476696 1.51996e-05 Force max component initial, final = 0.45 9.29528e-06 Final line search alpha, max atom move = 1 9.29528e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3388 | 9.3388 | 9.3388 | 0.0 | 90.10 Neigh | 0.40848 | 0.40848 | 0.40848 | 0.0 | 3.94 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 1.48 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.01 Other | | 0.4629 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 727684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727684 -312.07406 -312.07406 -101.03583 184.09022 24.298779 -511.49648 -312.07406 0 727700 -312.07546 -312.07546 -108.87228 -121.96125 -100.91412 -103.74146 -312.07546 0 727800 -312.07581 -312.07581 11.0565 19.379669 -4.0269158 17.816746 -312.07581 0 727900 -312.07585 -312.07585 -3.497737 -5.7356224 -2.345586 -2.4120026 -312.07585 0 728000 -312.07586 -312.07586 -0.59516165 -0.12128419 -0.28935996 -1.3748408 -312.07586 0 728100 -312.07586 -312.07586 0.36081172 0.24757232 -0.26297893 1.0978418 -312.07586 0 728200 -312.07586 -312.07586 0.021877476 0.0040068057 0.09036697 -0.028741348 -312.07586 0 728300 -312.07586 -312.07586 0.02049759 0.017803327 0.0087771107 0.034912332 -312.07586 0 728400 -312.07586 -312.07586 0.02396751 0.022533555 0.025492885 0.023876091 -312.07586 0 Loop time of 12.1996 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.074058567 -312.07585556 -312.07585556 Force two-norm initial, final = 0.683449 5.07239e-05 Force max component initial, final = 0.622314 3.10117e-05 Final line search alpha, max atom move = 1 3.10117e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 87.53 Neigh | 0.52461 | 0.52461 | 0.52461 | 0.0 | 4.30 Comm | 0.31174 | 0.31174 | 0.31174 | 0.0 | 2.56 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.18 Other | | 0.6633 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 728400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728400 -312.16595 -312.16595 -119.84255 221.70265 36.765559 -617.99586 -312.16595 0 728500 -312.1686 -312.1686 2.749154 -1.1886153 6.0115325 3.4245446 -312.1686 0 728600 -312.16864 -312.16864 -1.9981602 -1.3926765 -3.0300585 -1.5717456 -312.16864 0 728700 -312.16864 -312.16864 -0.64935348 -1.1883344 -0.9420889 0.18236283 -312.16864 0 728800 -312.16864 -312.16864 -0.15166162 -0.036255118 -0.092274093 -0.32645564 -312.16864 0 728900 -312.16864 -312.16864 0.0012380974 0.0020335523 0.0015392744 0.00014146543 -312.16864 0 729000 -312.16864 -312.16864 0.00011586051 0.00032589725 -0.00082906562 0.0008507499 -312.16864 0 729100 -312.16864 -312.16864 -0.00015456931 -0.00017783443 -0.00013099503 -0.00015487847 -312.16864 0 729191 -312.16864 -312.16864 -3.8201856e-08 -5.4239472e-08 -1.5275528e-08 -4.5090568e-08 -312.16864 0 Loop time of 13.1924 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.165951346 -312.168638481 -312.168638481 Force two-norm initial, final = 0.826168 9.68747e-11 Force max component initial, final = 0.751746 6.59529e-11 Final line search alpha, max atom move = 1 6.59529e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.845 | 11.845 | 11.845 | 0.0 | 89.79 Neigh | 0.35442 | 0.35442 | 0.35442 | 0.0 | 2.69 Comm | 0.223 | 0.223 | 0.223 | 0.0 | 1.69 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0016046 | 0.0016046 | 0.0016046 | 0.0 | 0.01 Other | | 0.7677 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 729191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729191 -312.27212 -312.27212 -149.33544 235.28693 27.61175 -710.90501 -312.27212 0 729200 -312.27464 -312.27464 -139.95025 -30.096061 -251.57843 -138.17625 -312.27464 0 729300 -312.27585 -312.27585 4.0750492 8.8224565 -9.0929556 12.495647 -312.27585 0 729400 -312.27587 -312.27587 1.2012262 -0.83062558 2.8465023 1.587802 -312.27587 0 729500 -312.27587 -312.27587 0.36624252 0.13288398 0.056848451 0.90899512 -312.27587 0 729600 -312.27587 -312.27587 0.28150927 0.29744748 0.34679987 0.20028046 -312.27587 0 729700 -312.27587 -312.27587 0.031039226 0.0095862554 0.043246907 0.040284516 -312.27587 0 729800 -312.27587 -312.27587 0.00080137137 -0.0025392141 0.00062416919 0.0043191591 -312.27587 0 729900 -312.27587 -312.27587 0.00018777801 0.0054420972 0.00072094243 -0.0055997056 -312.27587 0 729936 -312.27587 -312.27587 4.3319869e-05 1.2966977e-05 8.0365999e-05 3.6626632e-05 -312.27587 0 Loop time of 12.7169 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.272117774 -312.275866195 -312.275866195 Force two-norm initial, final = 0.942353 3.96207e-07 Force max component initial, final = 0.864572 1.03071e-07 Final line search alpha, max atom move = 1 1.03071e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 88.78 Neigh | 0.48931 | 0.48931 | 0.48931 | 0.0 | 3.85 Comm | 0.26451 | 0.26451 | 0.26451 | 0.0 | 2.08 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.01 Other | | 0.6715 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 98 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 : 729936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729936 -312.39081 -312.39081 -162.90044 260.46546 62.025321 -811.1921 -312.39081 0 730000 -312.39539 -312.39539 3.4122557 30.524728 -23.450113 3.1621525 -312.39539 0 730100 -312.39563 -312.39563 0.96204865 1.0458804 1.0661278 0.77413773 -312.39563 0 730200 -312.39564 -312.39564 -0.64636104 -3.0750569 0.073471919 1.0625019 -312.39564 0 730300 -312.39564 -312.39564 -0.060066142 -0.153166 -0.15802925 0.13099682 -312.39564 0 730400 -312.39564 -312.39564 0.2379217 0.21632719 0.31270014 0.18473777 -312.39564 0 730500 -312.39564 -312.39564 0.0049709796 0.0083051519 0.0045211572 0.0020866297 -312.39564 0 730600 -312.39564 -312.39564 0.00059155247 0.00057862615 0.0018130561 -0.00061702483 -312.39564 0 730675 -312.39564 -312.39564 -4.3755411e-07 7.9605766e-05 -6.2243535e-05 -1.8674893e-05 -312.39564 0 Loop time of 12.5639 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.390806207 -312.3956361 -312.3956361 Force two-norm initial, final = 1.07165 1.42422e-07 Force max component initial, final = 0.986219 9.67238e-08 Final line search alpha, max atom move = 1 9.67238e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.142 | 11.142 | 11.142 | 0.0 | 88.68 Neigh | 0.39704 | 0.39704 | 0.39704 | 0.0 | 3.16 Comm | 0.36546 | 0.36546 | 0.36546 | 0.0 | 2.91 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.01 Other | | 0.6575 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 730675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730675 -312.51873 -312.51873 -144.95176 267.07722 122.82053 -824.75304 -312.51873 0 730700 -312.52317 -312.52317 23.527062 71.424118 21.775494 -22.618425 -312.52317 0 730800 -312.52405 -312.52405 7.236247 14.492483 -7.2042284 14.420486 -312.52405 0 730900 -312.52408 -312.52408 -1.9183635 -4.1230475 -0.22279257 -1.4092503 -312.52408 0 731000 -312.52408 -312.52408 -0.21798779 0.2256408 -0.083042663 -0.79656149 -312.52408 0 731100 -312.52408 -312.52408 0.25266186 -0.15179907 -0.51952076 1.4293054 -312.52408 0 731200 -312.52408 -312.52408 -0.26939176 0.074839978 -0.2478774 -0.63513786 -312.52408 0 731300 -312.52408 -312.52408 -0.050446329 -0.028841045 0.13700663 -0.25950457 -312.52408 0 731400 -312.52408 -312.52408 -0.15981765 -0.1404355 -0.12015886 -0.2188586 -312.52408 0 731500 -312.52408 -312.52408 0.089293465 0.13461019 0.060114496 0.073155706 -312.52408 0 731600 -312.52408 -312.52408 9.265335e-05 -0.0014376628 0.0011932555 0.00052236741 -312.52408 0 731700 -312.52408 -312.52408 3.1829578e-06 -3.1027579e-05 -9.2441774e-06 4.982063e-05 -312.52408 0 731744 -312.52408 -312.52408 3.7906922e-07 4.5285455e-07 3.8673253e-07 2.9762059e-07 -312.52408 0 Loop time of 17.7913 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.51873274 -312.524082363 -312.524082363 Force two-norm initial, final = 1.10015 1.1821e-08 Force max component initial, final = 1.00234 2.79271e-09 Final line search alpha, max atom move = 1 2.79271e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.094 | 16.094 | 16.094 | 0.0 | 90.46 Neigh | 0.42105 | 0.42105 | 0.42105 | 0.0 | 2.37 Comm | 0.45859 | 0.45859 | 0.45859 | 0.0 | 2.58 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0021265 | 0.0021265 | 0.0021265 | 0.0 | 0.01 Other | | 0.8153 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 81 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731744 -312.65032 -312.65032 -133.69227 246.5994 151.75528 -799.43149 -312.65032 0 731800 -312.65525 -312.65525 -79.142625 -121.25256 -25.835895 -90.33942 -312.65525 0 731900 -312.65552 -312.65552 5.2218131 6.5568629 14.172975 -5.0643986 -312.65552 0 732000 -312.65553 -312.65553 -0.45861247 -1.9053233 0.59988004 -0.070394119 -312.65553 0 732100 -312.65553 -312.65553 0.028485952 -0.11134409 0.089025413 0.10777653 -312.65553 0 732200 -312.65553 -312.65553 -0.0087053281 -0.0076636165 -0.00012100457 -0.018331363 -312.65553 0 732225 -312.65553 -312.65553 0.0077831228 0.006306766 0.011603699 0.0054389035 -312.65553 0 Loop time of 8.31862 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.650322558 -312.655528178 -312.655528178 Force two-norm initial, final = 1.07177 1.74885e-05 Force max component initial, final = 0.971246 1.4094e-05 Final line search alpha, max atom move = 1 1.4094e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2115 | 7.2115 | 7.2115 | 0.0 | 86.69 Neigh | 0.53567 | 0.53567 | 0.53567 | 0.0 | 6.44 Comm | 0.14405 | 0.14405 | 0.14405 | 0.0 | 1.73 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.021405 | 0.021405 | 0.021405 | 0.0 | 0.26 Other | | 0.4058 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 732225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732225 -312.77837 -312.77837 -127.24336 203.77844 181.35585 -766.86438 -312.77837 0 732300 -312.78331 -312.78331 4.758021 6.5194425 -7.0949295 14.84955 -312.78331 0 732400 -312.78345 -312.78345 -0.76217564 -1.5293737 -0.86568756 0.10853432 -312.78345 0 732500 -312.78345 -312.78345 -0.33411887 0.44009377 -0.13712646 -1.3053239 -312.78345 0 732600 -312.78345 -312.78345 0.80656607 -0.33608438 1.9949323 0.76085027 -312.78345 0 732700 -312.78345 -312.78345 0.034526684 0.083494522 -0.017066134 0.037151662 -312.78345 0 732800 -312.78345 -312.78345 0.025271048 0.034937155 0.077367684 -0.036491696 -312.78345 0 732900 -312.78345 -312.78345 0.024522987 -0.013999795 0.044319653 0.043249104 -312.78345 0 733000 -312.78345 -312.78345 0.048788678 0.12053405 -0.0055649143 0.031396896 -312.78345 0 733013 -312.78345 -312.78345 -0.0017705702 -0.0003188875 -0.0018281774 -0.0031646458 -312.78345 0 Loop time of 13.4629 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.778368145 -312.783448251 -312.783448251 Force two-norm initial, final = 1.02697 1.00803e-05 Force max component initial, final = 0.931461 3.84485e-06 Final line search alpha, max atom move = 1 3.84485e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.956 | 11.956 | 11.956 | 0.0 | 88.81 Neigh | 0.47122 | 0.47122 | 0.47122 | 0.0 | 3.50 Comm | 0.41701 | 0.41701 | 0.41701 | 0.0 | 3.10 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.01 Other | | 0.6164 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 102 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 : 733013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733013 -312.89706 -312.89706 -126.96513 141.67123 209.21411 -731.78073 -312.89706 0 733100 -312.90177 -312.90177 -37.634953 -12.47247 -64.279699 -36.15269 -312.90177 0 733200 -312.90197 -312.90197 1.1986636 1.253548 1.9600316 0.3824111 -312.90197 0 733300 -312.90198 -312.90198 -0.041622643 -0.010827019 -0.06302177 -0.051019141 -312.90198 0 733400 -312.90198 -312.90198 0.074017461 0.092767219 0.077088328 0.052196835 -312.90198 0 733496 -312.90198 -312.90198 0.0036728919 0.01041777 -0.0092775275 0.0098784329 -312.90198 0 Loop time of 8.48368 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.897055566 -312.901978331 -312.901978331 Force two-norm initial, final = 0.974638 2.59967e-05 Force max component initial, final = 0.888591 1.26436e-05 Final line search alpha, max atom move = 1 1.26436e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4034 | 7.4034 | 7.4034 | 0.0 | 87.27 Neigh | 0.49513 | 0.49513 | 0.49513 | 0.0 | 5.84 Comm | 0.14897 | 0.14897 | 0.14897 | 0.0 | 1.76 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.01 Other | | 0.435 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 733496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733496 -313.00181 -313.00181 -122.53979 51.981955 211.37688 -630.9782 -313.00181 0 733500 -313.0039 -313.0039 283.49798 421.12389 167.95192 261.41813 -313.0039 0 733600 -313.00528 -313.00528 -9.0820387 4.3840293 -31.144454 -0.48569155 -313.00528 0 733700 -313.00534 -313.00534 5.0958561 7.1423111 8.9879111 -0.84265399 -313.00534 0 733800 -313.00534 -313.00534 -0.69318897 0.052994528 -0.41680089 -1.7157606 -313.00534 0 733900 -313.00534 -313.00534 -0.66610367 -0.88263407 0.047768339 -1.1634453 -313.00534 0 734000 -313.00534 -313.00534 0.10034012 -1.0031231 0.47305633 0.83108716 -313.00534 0 734100 -313.00534 -313.00534 -0.051543707 0.29907442 -0.25193043 -0.20177511 -313.00534 0 734200 -313.00534 -313.00534 0.078085087 0.25906906 0.091843287 -0.11665709 -313.00534 0 734300 -313.00534 -313.00534 0.004763235 -0.0014861034 0.021689793 -0.0059139848 -313.00534 0 734400 -313.00534 -313.00534 2.8342024e-08 -7.2360131e-05 4.2317833e-05 3.0127324e-05 -313.00534 0 734500 -313.00534 -313.00534 -1.981503e-07 3.14981e-06 2.8705138e-07 -4.0313123e-06 -313.00534 0 734600 -313.00534 -313.00534 1.4223221e-08 -8.7384106e-08 -2.4217239e-08 1.5427101e-07 -313.00534 0 734700 -313.00534 -313.00534 3.5517104e-08 3.5020624e-08 1.7952241e-08 5.3578448e-08 -313.00534 0 734800 -313.00534 -313.00534 5.7829324e-09 1.8534831e-09 5.6296538e-09 9.8656604e-09 -313.00534 0 734808 -313.00534 -313.00534 9.053038e-10 4.0133469e-10 1.4329791e-09 8.815976e-10 -313.00534 0 Loop time of 22.0224 on 1 procs for 1312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.001811376 -313.005341548 -313.005341548 Force two-norm initial, final = 0.841339 2.97359e-12 Force max component initial, final = 0.76592 1.73873e-12 Final line search alpha, max atom move = 1 1.73873e-12 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.762 | 19.762 | 19.762 | 0.0 | 89.74 Neigh | 0.55023 | 0.55023 | 0.55023 | 0.0 | 2.50 Comm | 0.47581 | 0.47581 | 0.47581 | 0.0 | 2.16 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0026643 | 0.0026643 | 0.0026643 | 0.0 | 0.01 Other | | 1.231 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 734808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734808 -313.08591 -313.08591 -166.77113 -92.069973 229.82168 -638.06508 -313.08591 0 734900 -313.08856 -313.08856 -7.2040627 1.7587678 3.3926334 -26.763589 -313.08856 0 735000 -313.08864 -313.08864 0.23136057 1.3887883 -2.9388335 2.244127 -313.08864 0 735100 -313.08865 -313.08865 -0.68285278 -1.7388342 -2.0071665 1.6974423 -313.08865 0 735200 -313.08865 -313.08865 -0.02833821 0.12048277 0.0019023379 -0.20739973 -313.08865 0 735300 -313.08865 -313.08865 -0.0070190946 0.001463914 -0.018655671 -0.0038655268 -313.08865 0 735400 -313.08865 -313.08865 -0.0041185173 -0.0036053004 -0.0039214641 -0.0048287873 -313.08865 0 735435 -313.08865 -313.08865 0.0092564324 0.0086057115 0.0092059663 0.0099576195 -313.08865 0 Loop time of 10.8571 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 = -313.085912785 -313.088647663 -313.088647663 Force two-norm initial, final = 0.851113 1.96715e-05 Force max component initial, final = 0.77431 1.20861e-05 Final line search alpha, max atom move = 1 1.20861e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3118 | 9.3118 | 9.3118 | 0.0 | 85.77 Neigh | 0.58252 | 0.58252 | 0.58252 | 0.0 | 5.37 Comm | 0.25831 | 0.25831 | 0.25831 | 0.0 | 2.38 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.01 Other | | 0.7029 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 99 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 : 735435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735435 -313.14366 -313.14366 -107.62639 -157.75499 274.27076 -439.39495 -313.14366 0 735500 -313.14501 -313.14501 -19.050055 -13.933044 -35.744525 -7.4725973 -313.14501 0 735600 -313.1451 -313.1451 3.6450383 2.9469145 7.2914961 0.69670448 -313.1451 0 735700 -313.1451 -313.1451 -0.27152793 1.9174652 -0.94912738 -1.7829216 -313.1451 0 735800 -313.1451 -313.1451 0.02246033 0.027304022 -0.064093114 0.10417008 -313.1451 0 735900 -313.1451 -313.1451 -0.14052864 -0.20411038 -0.0077699655 -0.20970557 -313.1451 0 736000 -313.1451 -313.1451 -0.013035579 -0.044034738 -0.012629466 0.017557467 -313.1451 0 736100 -313.1451 -313.1451 -0.013305901 -0.0080333829 -0.040603241 0.0087189218 -313.1451 0 736114 -313.1451 -313.1451 0.0052421989 0.0046026532 0.0042357741 0.0068881693 -313.1451 0 Loop time of 11.5431 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.14366438 -313.145103035 -313.145103035 Force two-norm initial, final = 0.66936 1.44537e-05 Force max component initial, final = 0.533093 8.35807e-06 Final line search alpha, max atom move = 1 8.35807e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.201 | 10.201 | 10.201 | 0.0 | 88.37 Neigh | 0.46543 | 0.46543 | 0.46543 | 0.0 | 4.03 Comm | 0.26722 | 0.26722 | 0.26722 | 0.0 | 2.31 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.017645 | 0.017645 | 0.017645 | 0.0 | 0.15 Other | | 0.5915 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 736114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736114 -313.1732 -313.1732 -88.173384 -281.00897 226.45973 -209.97091 -313.1732 0 736200 -313.17364 -313.17364 2.3781339 15.255625 -2.0209446 -6.1002787 -313.17364 0 736300 -313.17366 -313.17366 -1.0048237 -0.79534545 -0.95490154 -1.264224 -313.17366 0 736400 -313.17366 -313.17366 2.1499826 1.9488814 2.918093 1.5829735 -313.17366 0 736500 -313.17366 -313.17366 0.2660506 0.14936415 0.3702077 0.27857994 -313.17366 0 736600 -313.17366 -313.17366 0.0094941333 0.014664455 -0.00080943048 0.014627375 -313.17366 0 736700 -313.17366 -313.17366 -0.038886059 -0.014028949 -0.085803552 -0.016825675 -313.17366 0 736800 -313.17366 -313.17366 0.016511505 0.012666235 -0.0027501247 0.039618406 -313.17366 0 736812 -313.17366 -313.17366 0.0010625809 0.0023467478 -0.0039778135 0.0048188083 -313.17366 0 Loop time of 11.8001 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.173198059 -313.173656709 -313.173656709 Force two-norm initial, final = 0.511109 1.01307e-05 Force max component initial, final = 0.34087 5.84525e-06 Final line search alpha, max atom move = 1 5.84525e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.77 | 10.77 | 10.77 | 0.0 | 91.27 Neigh | 0.30539 | 0.30539 | 0.30539 | 0.0 | 2.59 Comm | 0.1579 | 0.1579 | 0.1579 | 0.0 | 1.34 Output | 0.020588 | 0.020588 | 0.020588 | 0.0 | 0.17 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.01 Other | | 0.5446 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 736812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736812 -313.17636 -313.17636 -57.711405 -357.00487 235.73693 -51.866278 -313.17636 0 736900 -313.17652 -313.17652 2.859086 0.87441424 6.1127574 1.5900863 -313.17652 0 737000 -313.17652 -313.17652 -2.3308672 -2.608886 -3.8425986 -0.54111701 -313.17652 0 737100 -313.17652 -313.17652 2.1624373 1.7375778 3.5759896 1.1737447 -313.17652 0 737200 -313.17652 -313.17652 -0.046295103 -0.033723451 0.062838958 -0.16800082 -313.17652 0 737300 -313.17652 -313.17652 -0.0012649969 -0.026374463 0.024139061 -0.0015595884 -313.17652 0 737400 -313.17652 -313.17652 0.00035055492 -0.00047155124 0.00032282442 0.0012003916 -313.17652 0 737401 -313.17652 -313.17652 -0.0006449449 -0.00094628762 -0.00083430715 -0.00015423992 -313.17652 0 Loop time of 9.80887 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.176361007 -313.176521935 -313.176521935 Force two-norm initial, final = 0.523182 1.54796e-06 Force max component initial, final = 0.432988 1.14798e-06 Final line search alpha, max atom move = 1 1.14798e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.913 | 8.913 | 8.913 | 0.0 | 90.87 Neigh | 0.16796 | 0.16796 | 0.16796 | 0.0 | 1.71 Comm | 0.22324 | 0.22324 | 0.22324 | 0.0 | 2.28 Output | 0.020543 | 0.020543 | 0.020543 | 0.0 | 0.21 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.01 Other | | 0.4829 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737401 -313.15662 -313.15662 24.645445 -357.81829 312.46342 119.29121 -313.15662 0 737500 -313.15688 -313.15688 0.19981317 0.53777519 -0.59267681 0.65434114 -313.15688 0 737600 -313.15688 -313.15688 -0.30034039 0.75349691 -0.96336473 -0.69115333 -313.15688 0 737654 -313.15688 -313.15688 0.0019339277 0.0099688362 0.0080656796 -0.012232733 -313.15688 0 Loop time of 4.23981 on 1 procs for 253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.156617657 -313.156884075 -313.156884075 Force two-norm initial, final = 0.595669 2.98377e-05 Force max component initial, final = 0.433941 1.48344e-05 Final line search alpha, max atom move = 1 1.48344e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.792 | 3.792 | 3.792 | 0.0 | 89.44 Neigh | 0.15762 | 0.15762 | 0.15762 | 0.0 | 3.72 Comm | 0.034955 | 0.034955 | 0.034955 | 0.0 | 0.82 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.020925 | 0.020925 | 0.020925 | 0.0 | 0.49 Other | | 0.2343 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 737654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737654 -313.12138 -313.12138 97.785858 -272.63258 314.19551 251.79465 -313.12138 0 737700 -313.12194 -313.12194 0.93358788 -2.5371446 6.8798983 -1.5419901 -313.12194 0 737800 -313.12196 -313.12196 -0.83545523 -2.4573557 1.954507 -2.003517 -313.12196 0 737900 -313.12197 -313.12197 -0.85298717 -2.0037877 0.55749734 -1.1126712 -313.12197 0 738000 -313.12197 -313.12197 -0.50611822 -0.32860353 0.049624264 -1.2393754 -313.12197 0 738100 -313.12197 -313.12197 0.096132064 0.13574886 0.0835327 0.06911463 -313.12197 0 738200 -313.12197 -313.12197 -0.0071788942 -0.0088474236 -0.01137976 -0.0013094991 -313.12197 0 738222 -313.12197 -313.12197 0.034489586 0.053913367 0.029710494 0.019844897 -313.12197 0 Loop time of 9.58173 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.121384952 -313.12196641 -313.12196641 Force two-norm initial, final = 0.595579 7.85571e-05 Force max component initial, final = 0.38105 6.54131e-05 Final line search alpha, max atom move = 1 6.54131e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6667 | 8.6667 | 8.6667 | 0.0 | 90.45 Neigh | 0.14497 | 0.14497 | 0.14497 | 0.0 | 1.51 Comm | 0.092802 | 0.092802 | 0.092802 | 0.0 | 0.97 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.01 Other | | 0.676 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 50 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 : 738222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738222 -313.07868 -313.07868 120.34559 -249.14116 280.88175 329.29619 -313.07868 0 738300 -313.07969 -313.07969 -3.5601219 -18.869181 7.3539801 0.83483552 -313.07969 0 738400 -313.07971 -313.07971 -2.1239423 -1.0937368 -4.1759371 -1.1021529 -313.07971 0 738500 -313.07971 -313.07971 0.53298218 0.55324865 0.22455229 0.82114559 -313.07971 0 738600 -313.07971 -313.07971 -0.41203891 -0.26171623 0.013537613 -0.98793812 -313.07971 0 738700 -313.07971 -313.07971 0.2594214 0.64125226 0.40187242 -0.26486047 -313.07971 0 738800 -313.07971 -313.07971 -0.0046575675 -0.046639597 -0.043668997 0.076335892 -313.07971 0 738900 -313.07971 -313.07971 -0.0124346 -0.0059133945 -0.0058813829 -0.025509023 -313.07971 0 738979 -313.07971 -313.07971 -0.0007634334 0.0014960768 0.0034267202 -0.0072130972 -313.07971 0 Loop time of 12.7083 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.078676323 -313.079714251 -313.079714251 Force two-norm initial, final = 0.614402 1.51538e-05 Force max component initial, final = 0.399416 8.74863e-06 Final line search alpha, max atom move = 1 8.74863e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.406 | 11.406 | 11.406 | 0.0 | 89.75 Neigh | 0.38974 | 0.38974 | 0.38974 | 0.0 | 3.07 Comm | 0.22112 | 0.22112 | 0.22112 | 0.0 | 1.74 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.17 Other | | 0.6694 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 738979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738979 -313.03645 -313.03645 65.047106 -319.23237 238.46269 275.911 -313.03645 0 739000 -313.03709 -313.03709 12.088038 3.2715463 20.876756 12.115814 -313.03709 0 739100 -313.03717 -313.03717 -1.2871609 2.2355654 -2.8711925 -3.2258556 -313.03717 0 739200 -313.03718 -313.03718 5.0280499 8.3266107 1.8621034 4.8954355 -313.03718 0 739300 -313.03718 -313.03718 0.076335539 0.054735643 0.072774122 0.10149685 -313.03718 0 739400 -313.03718 -313.03718 -0.0064188691 -0.038567711 -0.00045433899 0.019765443 -313.03718 0 739437 -313.03718 -313.03718 0.024570011 0.029736849 0.020242175 0.023731008 -313.03718 0 Loop time of 7.76915 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.036447503 -313.037179606 -313.037179606 Force two-norm initial, final = 0.596612 5.33534e-05 Force max component initial, final = 0.387292 3.60907e-05 Final line search alpha, max atom move = 1 3.60907e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.102 | 7.102 | 7.102 | 0.0 | 91.41 Neigh | 0.24582 | 0.24582 | 0.24582 | 0.0 | 3.16 Comm | 0.14845 | 0.14845 | 0.14845 | 0.0 | 1.91 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.01 Other | | 0.2718 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 739437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739437 -312.99847 -312.99847 99.126379 -315.06533 196.71782 415.72665 -312.99847 0 739500 -312.99931 -312.99931 -30.636012 -31.632084 -25.82249 -34.453461 -312.99931 0 739600 -312.99935 -312.99935 1.5063566 -0.58609813 1.5338348 3.5713331 -312.99935 0 739700 -312.99935 -312.99935 -0.23113268 -0.09537854 -0.1277571 -0.47026241 -312.99935 0 739800 -312.99935 -312.99935 -0.00046349758 -0.00044847475 -0.00024045287 -0.00070156513 -312.99935 0 739858 -312.99935 -312.99935 -0.0029062166 -0.0044875485 -0.0012932043 -0.0029378972 -312.99935 0 Loop time of 7.28443 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.998470192 -312.999352525 -312.999352525 Force two-norm initial, final = 0.683312 6.75063e-06 Force max component initial, final = 0.504404 5.44708e-06 Final line search alpha, max atom move = 1 5.44708e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2506 | 6.2506 | 6.2506 | 0.0 | 85.81 Neigh | 0.35433 | 0.35433 | 0.35433 | 0.0 | 4.86 Comm | 0.16407 | 0.16407 | 0.16407 | 0.0 | 2.25 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.01 Other | | 0.5145 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739858 -312.96876 -312.96876 48.902169 -222.05877 140.58154 228.18373 -312.96876 0 739900 -312.96923 -312.96923 -2.847768 -17.376701 11.971899 -3.1385016 -312.96923 0 740000 -312.96928 -312.96928 2.1157867 3.9179567 3.6595869 -1.2301835 -312.96928 0 740100 -312.96928 -312.96928 -1.3347574 -1.0656066 -0.79567276 -2.1429929 -312.96928 0 740200 -312.96928 -312.96928 -0.52666565 -0.73340504 -0.88358518 0.036993273 -312.96928 0 740300 -312.96928 -312.96928 0.0026214418 -0.014306022 -0.011966581 0.034136929 -312.96928 0 740400 -312.96928 -312.96928 -0.00037201175 -0.00081545432 0.00067617024 -0.00097675115 -312.96928 0 740459 -312.96928 -312.96928 0.00057915245 -0.00055955865 0.0047829533 -0.0024859373 -312.96928 0 Loop time of 10.1122 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.968763622 -312.969284137 -312.969284137 Force two-norm initial, final = 0.428714 6.6169e-06 Force max component initial, final = 0.276894 5.80396e-06 Final line search alpha, max atom move = 1 5.80396e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1135 | 9.1135 | 9.1135 | 0.0 | 90.12 Neigh | 0.20998 | 0.20998 | 0.20998 | 0.0 | 2.08 Comm | 0.19228 | 0.19228 | 0.19228 | 0.0 | 1.90 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.21 Other | | 0.5747 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 Neighbor list builds = 50 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 : 740459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740459 -312.94913 -312.94913 23.195416 -145.39854 88.353794 126.63099 -312.94913 0 740500 -312.94928 -312.94928 -0.078338921 -2.1948236 3.3293547 -1.3695479 -312.94928 0 740600 -312.94928 -312.94928 -2.9487961 -1.793949 -4.8780158 -2.1744235 -312.94928 0 740700 -312.94928 -312.94928 0.92976818 0.84109999 1.5475327 0.40067182 -312.94928 0 740800 -312.94929 -312.94929 -0.66724954 -0.82117286 -0.48253223 -0.69804352 -312.94929 0 740900 -312.94929 -312.94929 -0.0053155793 -0.0046093168 -0.012506605 0.001169184 -312.94929 0 741000 -312.94929 -312.94929 -0.0010991657 -0.0026431248 0.0027752408 -0.003429613 -312.94929 0 741040 -312.94929 -312.94929 -0.00053109417 -0.00081243591 2.8130884e-05 -0.00080897749 -312.94929 0 Loop time of 9.60484 on 1 procs for 581 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.949125621 -312.9492851 -312.9492851 Force two-norm initial, final = 0.262097 1.45577e-06 Force max component initial, final = 0.176455 9.86126e-07 Final line search alpha, max atom move = 1 9.86126e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7888 | 8.7888 | 8.7888 | 0.0 | 91.50 Neigh | 0.094136 | 0.094136 | 0.094136 | 0.0 | 0.98 Comm | 0.19406 | 0.19406 | 0.19406 | 0.0 | 2.02 Output | 0.020555 | 0.020555 | 0.020555 | 0.0 | 0.21 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.01 Other | | 0.5061 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 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 : 741040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741040 -312.94082 -312.94082 36.546136 -22.119952 42.520728 89.237633 -312.94082 0 741100 -312.9409 -312.9409 1.6347941 3.9446467 -1.969803 2.9295387 -312.9409 0 741200 -312.94091 -312.94091 1.6403289 -2.7678131 2.8800442 4.8087555 -312.94091 0 741300 -312.94092 -312.94092 0.97331959 3.9810654 -0.74619941 -0.3149072 -312.94092 0 741400 -312.94092 -312.94092 0.06870758 0.61721181 -0.49126585 0.080176779 -312.94092 0 741497 -312.94092 -312.94092 -0.011102588 -0.010636346 -0.011372986 -0.011298432 -312.94092 0 Loop time of 7.6496 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.940819524 -312.940916122 -312.940916122 Force two-norm initial, final = 0.125257 2.50173e-05 Force max component initial, final = 0.108302 1.38036e-05 Final line search alpha, max atom move = 1 1.38036e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8975 | 6.8975 | 6.8975 | 0.0 | 90.17 Neigh | 0.11599 | 0.11599 | 0.11599 | 0.0 | 1.52 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 1.93 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.01 Other | | 0.4871 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 741497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741497 -312.94613 -312.94613 -21.249529 -13.938264 -16.444348 -33.365976 -312.94613 0 741500 -312.94614 -312.94614 22.688534 -4.4638914 17.548351 54.981143 -312.94614 0 741600 -312.94615 -312.94615 -0.26965775 0.63163908 -1.2445274 -0.19608491 -312.94615 0 741700 -312.94615 -312.94615 -0.14270623 -0.20874102 -0.04890562 -0.17047207 -312.94615 0 741800 -312.94615 -312.94615 -0.31181498 -0.090314554 -0.54424862 -0.30088176 -312.94615 0 741900 -312.94615 -312.94615 0.00078392396 8.7768432e-05 0.00026509009 0.0019989133 -312.94615 0 741918 -312.94615 -312.94615 2.7978236e-05 0.00034098097 0.00040238611 -0.00065943237 -312.94615 0 Loop time of 6.84957 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.946132796 -312.94614571 -312.94614571 Force two-norm initial, final = 0.0501659 1.08866e-06 Force max component initial, final = 0.0404978 8.00373e-07 Final line search alpha, max atom move = 1 8.00373e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2728 | 6.2728 | 6.2728 | 0.0 | 91.58 Neigh | 0.085965 | 0.085965 | 0.085965 | 0.0 | 1.26 Comm | 0.20865 | 0.20865 | 0.20865 | 0.0 | 3.05 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.01 Other | | 0.2811 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 741918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741918 -312.96402 -312.96402 -9.8989682 66.290643 -58.893624 -37.093923 -312.96402 0 742000 -312.96414 -312.96414 -0.68661458 -1.5881399 -1.4321328 0.96042898 -312.96414 0 742100 -312.96415 -312.96415 -0.16011169 -1.8229353 1.4026382 -0.06003799 -312.96415 0 742200 -312.96415 -312.96415 -0.98321277 -0.56582592 -0.87782349 -1.5059889 -312.96415 0 742300 -312.96415 -312.96415 -0.078333895 -0.1250705 0.0071519558 -0.11708314 -312.96415 0 742400 -312.96415 -312.96415 0.00028519074 0.00031738664 0.0014033742 -0.00086518863 -312.96415 0 742410 -312.96415 -312.96415 -5.8602682e-05 -0.00019837412 -0.0001406137 0.00016317977 -312.96415 0 Loop time of 8.37663 on 1 procs for 492 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 = -312.964018359 -312.964148494 -312.964148494 Force two-norm initial, final = 0.123204 7.07337e-07 Force max component initial, final = 0.0804576 2.40752e-07 Final line search alpha, max atom move = 1 2.40752e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.699 | 7.699 | 7.699 | 0.0 | 91.91 Neigh | 0.15899 | 0.15899 | 0.15899 | 0.0 | 1.90 Comm | 0.14223 | 0.14223 | 0.14223 | 0.0 | 1.70 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.01 Other | | 0.3752 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 Neighbor list builds = 52 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 : 742410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742410 -312.99315 -312.99315 -63.854698 144.85123 -128.48091 -207.93442 -312.99315 0 742500 -312.99346 -312.99346 4.8760994 -4.9762115 6.6550207 12.949489 -312.99346 0 742600 -312.99347 -312.99347 0.22213205 0.29600826 0.18061277 0.1897751 -312.99347 0 742677 -312.99347 -312.99347 -0.0087613593 -0.015128979 0.013241092 -0.02439619 -312.99347 0 Loop time of 4.61911 on 1 procs for 267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.993147612 -312.993469656 -312.993469656 Force two-norm initial, final = 0.350995 6.14176e-05 Force max component initial, final = 0.252368 2.96105e-05 Final line search alpha, max atom move = 1 2.96105e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1102 | 4.1102 | 4.1102 | 0.0 | 88.98 Neigh | 0.21357 | 0.21357 | 0.21357 | 0.0 | 4.62 Comm | 0.073487 | 0.073487 | 0.073487 | 0.0 | 1.59 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.01 Other | | 0.2213 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 44 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 : 742677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742677 -313.03121 -313.03121 -74.460305 218.68513 -179.96358 -262.10247 -313.03121 0 742700 -313.0317 -313.0317 18.017231 -29.047811 12.238112 70.861393 -313.0317 0 742800 -313.03177 -313.03177 -0.47025183 -1.1478382 -0.41413486 0.15121752 -313.03177 0 742900 -313.03177 -313.03177 -0.84614926 -0.87400644 -0.020695433 -1.6437459 -313.03177 0 743000 -313.03177 -313.03177 -0.22190073 -0.27439106 -0.64415171 0.25284058 -313.03177 0 743100 -313.03177 -313.03177 -0.00036420907 -0.0075145618 -0.0041282577 0.010550192 -313.03177 0 743111 -313.03177 -313.03177 0.02973579 0.01346797 0.033264753 0.042474647 -313.03177 0 Loop time of 7.22962 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031212972 -313.031765751 -313.031765751 Force two-norm initial, final = 0.476012 7.06519e-05 Force max component initial, final = 0.318083 5.15495e-05 Final line search alpha, max atom move = 1 5.15495e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5147 | 6.5147 | 6.5147 | 0.0 | 90.11 Neigh | 0.22681 | 0.22681 | 0.22681 | 0.0 | 3.14 Comm | 0.19893 | 0.19893 | 0.19893 | 0.0 | 2.75 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.01 Other | | 0.2881 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743111 -313.07445 -313.07445 -80.02549 277.36451 -224.53485 -292.90613 -313.07445 0 743200 -313.07517 -313.07517 -3.2326678 -2.2318792 -2.9994031 -4.4667209 -313.07517 0 743300 -313.07517 -313.07517 -0.25305687 -0.017328961 -0.48801806 -0.25382358 -313.07517 0 743400 -313.07517 -313.07517 -0.0010368874 0.071141161 0.037234949 -0.11148677 -313.07517 0 743500 -313.07517 -313.07517 0.052818093 0.093579437 -0.01047024 0.075345082 -313.07517 0 743600 -313.07517 -313.07517 0.0020583556 0.0016953229 0.0045288596 -4.9115822e-05 -313.07517 0 743700 -313.07517 -313.07517 1.288787e-05 -2.1328378e-06 2.9265703e-05 1.1530744e-05 -313.07517 0 743703 -313.07517 -313.07517 -1.9110943e-05 9.9968331e-05 3.535314e-05 -0.0001926543 -313.07517 0 Loop time of 9.86848 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.0744533 -313.075172229 -313.075172229 Force two-norm initial, final = 0.568488 2.6935e-07 Force max component initial, final = 0.355428 2.33795e-07 Final line search alpha, max atom move = 1 2.33795e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9413 | 8.9413 | 8.9413 | 0.0 | 90.60 Neigh | 0.25076 | 0.25076 | 0.25076 | 0.0 | 2.54 Comm | 0.14634 | 0.14634 | 0.14634 | 0.0 | 1.48 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 0.5288 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 743703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743703 -313.11882 -313.11882 -81.440991 289.55209 -261.28083 -272.59424 -313.11882 0 743800 -313.11953 -313.11953 9.1100689 17.37832 5.1266635 4.8252232 -313.11953 0 743900 -313.11954 -313.11954 0.14296684 -0.16062849 -0.42896297 1.018492 -313.11954 0 744000 -313.11954 -313.11954 0.086805824 0.1541856 0.088492727 0.017739149 -313.11954 0 744100 -313.11954 -313.11954 -0.00059437895 0.0002184962 0.00042705807 -0.0024286911 -313.11954 0 744200 -313.11954 -313.11954 -5.0520559e-06 -4.4900738e-06 -4.9317455e-06 -5.7343482e-06 -313.11954 0 744300 -313.11954 -313.11954 9.5339161e-09 1.627789e-08 2.7455357e-09 9.5783224e-09 -313.11954 0 744308 -313.11954 -313.11954 -7.9267352e-10 3.0600219e-09 -2.7753032e-09 -2.6627392e-09 -313.11954 0 Loop time of 10.1555 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.11882376 -313.119535323 -313.119535323 Force two-norm initial, final = 0.585556 1.10571e-11 Force max component initial, final = 0.351319 3.71128e-12 Final line search alpha, max atom move = 1 3.71128e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3278 | 9.3278 | 9.3278 | 0.0 | 91.85 Neigh | 0.091591 | 0.091591 | 0.091591 | 0.0 | 0.90 Comm | 0.22425 | 0.22425 | 0.22425 | 0.0 | 2.21 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.01 Other | | 0.5104 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744308 -313.15726 -313.15726 -59.882609 341.74553 -289.03623 -232.35713 -313.15726 0 744400 -313.15784 -313.15784 3.2207561 1.1833357 2.9206436 5.558289 -313.15784 0 744500 -313.15785 -313.15785 -0.089553432 -0.11062194 1.2032505 -1.3612889 -313.15785 0 744600 -313.15785 -313.15785 0.80786886 0.84508724 0.42022367 1.1582957 -313.15785 0 744700 -313.15785 -313.15785 -0.14696524 -0.09536999 -0.37172642 0.026200697 -313.15785 0 744800 -313.15785 -313.15785 0.042708317 0.1274362 0.10275434 -0.10206559 -313.15785 0 744900 -313.15785 -313.15785 0.00025649363 -0.0091639172 -0.024156033 0.034089431 -313.15785 0 745000 -313.15785 -313.15785 -0.00015111953 -0.00017119522 0.00082674631 -0.0011089097 -313.15785 0 745002 -313.15785 -313.15785 -0.0012142256 -0.0006549282 -0.0022656593 -0.00072208925 -313.15785 0 Loop time of 11.7035 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.157261835 -313.157848254 -313.157848254 Force two-norm initial, final = 0.617619 3.18914e-06 Force max component initial, final = 0.4146 2.7492e-06 Final line search alpha, max atom move = 1 2.7492e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.508 | 10.508 | 10.508 | 0.0 | 89.78 Neigh | 0.35823 | 0.35823 | 0.35823 | 0.0 | 3.06 Comm | 0.18903 | 0.18903 | 0.18903 | 0.0 | 1.62 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.6467 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 52 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 : 745002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745002 -313.18364 -313.18364 -85.406938 312.49499 -310.75765 -257.95815 -313.18364 0 745100 -313.18411 -313.18411 -8.8244277 -5.3959007 -9.7513627 -11.32602 -313.18411 0 745200 -313.18412 -313.18412 0.71426031 -1.064501 1.5798695 1.6274124 -313.18412 0 745300 -313.18412 -313.18412 0.044997532 0.016354428 0.17491787 -0.056279702 -313.18412 0 745400 -313.18412 -313.18412 -0.0082693907 -0.01171743 -0.0049878979 -0.0081028439 -313.18412 0 745500 -313.18412 -313.18412 -0.0013706348 -0.0012494418 -0.0016894554 -0.0011730073 -313.18412 0 745552 -313.18412 -313.18412 -0.00072971919 -0.00022116541 -0.0012525717 -0.00071542049 -313.18412 0 Loop time of 9.35702 on 1 procs for 550 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.183637278 -313.184117033 -313.184117033 Force two-norm initial, final = 0.622664 1.77422e-06 Force max component initial, final = 0.379083 1.51974e-06 Final line search alpha, max atom move = 1 1.51974e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4086 | 8.4086 | 8.4086 | 0.0 | 89.86 Neigh | 0.31195 | 0.31195 | 0.31195 | 0.0 | 3.33 Comm | 0.21479 | 0.21479 | 0.21479 | 0.0 | 2.30 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.01 Other | | 0.4204 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 745552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745552 -313.19109 -313.19109 5.2987553 334.41481 -278.91915 -39.599395 -313.19109 0 745600 -313.19123 -313.19123 -1.2879705 0.39414172 -4.8333248 0.57527144 -313.19123 0 745700 -313.19123 -313.19123 -0.24704069 -0.56214057 -0.38918284 0.21020133 -313.19123 0 745800 -313.19123 -313.19123 0.3756952 0.48455474 0.096781808 0.54574904 -313.19123 0 745900 -313.19123 -313.19123 0.0028129821 0.013781356 -0.036486494 0.031144084 -313.19123 0 745991 -313.19123 -313.19123 0.00041980532 -0.0012631888 -0.0035486946 0.0060712993 -313.19123 0 Loop time of 7.27042 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.191087464 -313.191232549 -313.191232549 Force two-norm initial, final = 0.530775 9.37778e-06 Force max component initial, final = 0.405627 7.36444e-06 Final line search alpha, max atom move = 1 7.36444e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6879 | 6.6879 | 6.6879 | 0.0 | 91.99 Neigh | 0.054355 | 0.054355 | 0.054355 | 0.0 | 0.75 Comm | 0.084229 | 0.084229 | 0.084229 | 0.0 | 1.16 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.01 Other | | 0.4429 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745991 -313.17414 -313.17414 20.915995 299.27293 -250.55409 14.029142 -313.17414 0 746000 -313.17432 -313.17432 -2.4813932 -1.4297186 -3.3006638 -2.7137972 -313.17432 0 746100 -313.17435 -313.17435 -0.35275265 3.2047181 -1.6695791 -2.593397 -313.17435 0 746200 -313.17435 -313.17435 3.0610986 4.7088297 5.0388161 -0.56434998 -313.17435 0 746300 -313.17435 -313.17435 -1.5649218 -0.22231161 -1.9213513 -2.5511026 -313.17435 0 746400 -313.17436 -313.17436 1.101399 0.70438004 1.457916 1.1419009 -313.17436 0 746500 -313.17436 -313.17436 -1.077257 -1.4363346 -1.1080868 -0.68734951 -313.17436 0 746600 -313.17436 -313.17436 -0.3523327 -0.28239988 -0.35206292 -0.42253531 -313.17436 0 746700 -313.17436 -313.17436 -0.1364117 0.081553138 -0.32125838 -0.16952986 -313.17436 0 746800 -313.17436 -313.17436 -0.00023456927 0.00022783742 -0.00087149698 -6.0048269e-05 -313.17436 0 746900 -313.17436 -313.17436 -0.001236064 -0.0016351833 -0.0014099409 -0.00066306779 -313.17436 0 746966 -313.17436 -313.17436 -1.4295154e-06 -7.209362e-06 -1.0674236e-05 1.3595051e-05 -313.17436 0 Loop time of 16.1293 on 1 procs for 975 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.174137934 -313.174355893 -313.174355893 Force two-norm initial, final = 0.475676 5.40747e-08 Force max component initial, final = 0.363004 1.64906e-08 Final line search alpha, max atom move = 1 1.64906e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.721 | 14.721 | 14.721 | 0.0 | 91.27 Neigh | 0.24103 | 0.24103 | 0.24103 | 0.0 | 1.49 Comm | 0.2468 | 0.2468 | 0.2468 | 0.0 | 1.53 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.018231 | 0.018231 | 0.018231 | 0.0 | 0.11 Other | | 0.9015 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746966 -313.12898 -313.12898 95.902777 200.95937 -285.6762 372.42516 -313.12898 0 747000 -313.12985 -313.12985 10.332438 -5.7111197 15.539405 21.16903 -313.12985 0 747100 -313.12994 -313.12994 3.5136646 1.1919583 3.7855442 5.5634913 -313.12994 0 747200 -313.12994 -313.12994 -1.4987655 -2.6349098 -1.6716691 -0.1897175 -313.12994 0 747300 -313.12994 -313.12994 0.55703474 0.15925519 0.72793303 0.78391599 -313.12994 0 747400 -313.12994 -313.12994 -0.026701295 -0.032651326 -0.0063368562 -0.041115704 -313.12994 0 747500 -313.12994 -313.12994 -0.0037214833 0.0012541703 -0.0050309261 -0.0073876941 -313.12994 0 747600 -313.12994 -313.12994 -0.0014708415 -0.001480121 -0.00077117564 -0.002161228 -313.12994 0 747700 -313.12994 -313.12994 5.9574164e-05 0.00045701245 -0.00030801666 2.9726703e-05 -313.12994 0 747800 -313.12994 -313.12994 -2.9716264e-09 -1.1173562e-08 -1.0243272e-09 3.2830097e-09 -313.12994 0 747900 -313.12994 -313.12994 -3.3189991e-09 -3.5443987e-08 9.3509088e-09 1.6136081e-08 -313.12994 0 747919 -313.12994 -313.12994 -1.9388062e-08 -3.2990847e-08 1.24452e-09 -2.6417859e-08 -313.12994 0 Loop time of 15.9689 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.128975832 -313.129942156 -313.129942156 Force two-norm initial, final = 0.628398 5.15455e-11 Force max component initial, final = 0.451747 4.00158e-11 Final line search alpha, max atom move = 1 4.00158e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.568 | 14.568 | 14.568 | 0.0 | 91.22 Neigh | 0.3145 | 0.3145 | 0.3145 | 0.0 | 1.97 Comm | 0.26371 | 0.26371 | 0.26371 | 0.0 | 1.65 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.022288 | 0.022288 | 0.022288 | 0.0 | 0.14 Other | | 0.8005 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 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 : 747919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747919 -313.05562 -313.05562 131.82599 161.22225 -248.95964 483.21536 -313.05562 0 748000 -313.05772 -313.05772 2.148563 -1.1729044 5.0248294 2.5937641 -313.05772 0 748100 -313.05774 -313.05774 0.27636954 0.18401571 1.0060014 -0.36090851 -313.05774 0 748200 -313.05774 -313.05774 0.41640394 1.4506205 0.27891728 -0.480326 -313.05774 0 748300 -313.05774 -313.05774 0.29419018 0.45866123 0.72423068 -0.30032137 -313.05774 0 748400 -313.05774 -313.05774 0.050426734 0.052629495 0.066344243 0.032306463 -313.05774 0 748500 -313.05774 -313.05774 -0.0082041552 -0.013999908 -0.0054937861 -0.0051187714 -313.05774 0 748600 -313.05774 -313.05774 0.00037130956 0.00050998952 0.00028858544 0.00031535373 -313.05774 0 748700 -313.05774 -313.05774 6.8473931e-09 -1.577469e-07 -1.1326697e-07 2.9155606e-07 -313.05774 0 748800 -313.05774 -313.05774 1.5278537e-09 1.5850591e-08 1.1732616e-08 -2.2999646e-08 -313.05774 0 748835 -313.05774 -313.05774 5.908496e-09 3.1742962e-09 6.9554647e-09 7.5957272e-09 -313.05774 0 Loop time of 15.4755 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.055623163 -313.057739741 -313.057739741 Force two-norm initial, final = 0.708193 1.57778e-11 Force max component initial, final = 0.586208 9.21348e-12 Final line search alpha, max atom move = 1 9.21348e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.055 | 14.055 | 14.055 | 0.0 | 90.82 Neigh | 0.44018 | 0.44018 | 0.44018 | 0.0 | 2.84 Comm | 0.18136 | 0.18136 | 0.18136 | 0.0 | 1.17 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.01 Other | | 0.7969 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 748835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748835 -312.95904 -312.95904 161.04496 57.234504 -216.81988 642.72024 -312.95904 0 748900 -312.96215 -312.96215 1.9036531 10.976949 -6.5279828 1.2619934 -312.96215 0 749000 -312.96222 -312.96222 5.4780464 11.899977 -0.43643235 4.9705941 -312.96222 0 749100 -312.96223 -312.96223 -2.805515 -5.6899818 1.1127545 -3.8393178 -312.96223 0 749200 -312.96224 -312.96224 -0.65587418 -0.67838828 -0.81691937 -0.4723149 -312.96224 0 749300 -312.96224 -312.96224 -0.0066557283 0.81993131 -0.095172975 -0.74472552 -312.96224 0 749400 -312.96224 -312.96224 0.0011303362 0.00532299 -0.0092771994 0.0073452181 -312.96224 0 749419 -312.96224 -312.96224 -0.00094304778 -0.011838019 -0.00023039326 0.009239269 -312.96224 0 Loop time of 10.2705 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.95903691 -312.962236199 -312.962236199 Force two-norm initial, final = 0.856014 1.83194e-05 Force max component initial, final = 0.77989 1.43678e-05 Final line search alpha, max atom move = 1 1.43678e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8399 | 8.8399 | 8.8399 | 0.0 | 86.07 Neigh | 0.54474 | 0.54474 | 0.54474 | 0.0 | 5.30 Comm | 0.1563 | 0.1563 | 0.1563 | 0.0 | 1.52 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.01 Other | | 0.7282 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 749419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749419 -312.84355 -312.84355 172.6175 -61.763042 -195.04938 774.66492 -312.84355 0 749500 -312.84799 -312.84799 15.101987 3.5729475 2.2783242 39.454691 -312.84799 0 749600 -312.84806 -312.84806 0.65017816 0.48750433 1.5304478 -0.067417661 -312.84806 0 749700 -312.84806 -312.84806 0.044762839 0.14928029 0.31638208 -0.33137385 -312.84806 0 749800 -312.84806 -312.84806 0.16084182 0.30103753 0.089938602 0.091549312 -312.84806 0 749900 -312.84806 -312.84806 0.16552776 0.19567226 0.0066716112 0.29423941 -312.84806 0 750000 -312.84806 -312.84806 -0.0002900026 0.0057652357 -0.0090179456 0.0023827021 -312.84806 0 750100 -312.84806 -312.84806 -0.005871332 -0.0037357528 -0.009049963 -0.0048282802 -312.84806 0 750200 -312.84806 -312.84806 2.1822057e-05 5.9928044e-05 -1.6069015e-05 2.1607142e-05 -312.84806 0 750300 -312.84806 -312.84806 3.3595169e-10 -1.7798554e-08 1.2770472e-08 6.0359372e-09 -312.84806 0 750319 -312.84806 -312.84806 2.5994278e-09 3.2295491e-09 -1.8356567e-09 6.404391e-09 -312.84806 0 Loop time of 15.2175 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.843545678 -312.848062875 -312.848062875 Force two-norm initial, final = 1.00924 2.07108e-11 Force max component initial, final = 0.940203 7.77124e-12 Final line search alpha, max atom move = 1 7.77124e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.695 | 13.695 | 13.695 | 0.0 | 89.99 Neigh | 0.49613 | 0.49613 | 0.49613 | 0.0 | 3.26 Comm | 0.23507 | 0.23507 | 0.23507 | 0.0 | 1.54 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 0.01 Other | | 0.7894 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 750319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750319 -312.71591 -312.71591 190.65049 -141.28296 -158.1823 871.41673 -312.71591 0 750400 -312.72134 -312.72134 -21.127215 12.367912 -32.981768 -42.76779 -312.72134 0 750500 -312.7214 -312.7214 3.3204229 4.2075389 -2.0087755 7.7625053 -312.7214 0 750600 -312.72142 -312.72142 -2.3686521 0.41152052 -0.77957405 -6.7379027 -312.72142 0 750700 -312.72142 -312.72142 -0.56374945 -1.3931337 2.8970376 -3.1951522 -312.72142 0 750800 -312.72142 -312.72142 0.036280086 0.010667995 0.033666842 0.06450542 -312.72142 0 750900 -312.72142 -312.72142 0.035831523 0.011132103 0.084214963 0.012147502 -312.72142 0 750979 -312.72142 -312.72142 -0.00012581308 0.00032126168 -0.0001569022 -0.00054179872 -312.72142 0 Loop time of 11.4953 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.715910277 -312.72142114 -312.72142114 Force two-norm initial, final = 1.12965 8.30033e-07 Force max component initial, final = 1.05789 6.57589e-07 Final line search alpha, max atom move = 1 6.57589e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9698 | 9.9698 | 9.9698 | 0.0 | 86.73 Neigh | 0.654 | 0.654 | 0.654 | 0.0 | 5.69 Comm | 0.3178 | 0.3178 | 0.3178 | 0.0 | 2.76 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.01 Other | | 0.5522 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 750979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750979 -312.58301 -312.58301 173.55639 -239.98405 -133.07935 893.73257 -312.58301 0 751000 -312.58819 -312.58819 -10.898276 -20.710416 5.1972627 -17.181676 -312.58819 0 751100 -312.58878 -312.58878 10.986802 7.1788793 0.84501234 24.936514 -312.58878 0 751200 -312.58879 -312.58879 -1.0275112 -0.27192276 -0.42507935 -2.3855314 -312.58879 0 751300 -312.58879 -312.58879 0.65262003 0.39364635 0.81420091 0.75001284 -312.58879 0 751400 -312.58879 -312.58879 0.0035569325 -0.0056360496 0.0084752897 0.0078315573 -312.58879 0 751500 -312.58879 -312.58879 3.1569184e-05 0.00044812138 0.00064138196 -0.00099479578 -312.58879 0 751515 -312.58879 -312.58879 -2.7321904e-05 0.00016947139 0.00018331612 -0.00043475322 -312.58879 0 Loop time of 9.39197 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.583006404 -312.588786487 -312.588786487 Force two-norm initial, final = 1.17771 7.5881e-07 Force max component initial, final = 1.08529 5.27808e-07 Final line search alpha, max atom move = 1 5.27808e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0723 | 8.0723 | 8.0723 | 0.0 | 85.95 Neigh | 0.65414 | 0.65414 | 0.65414 | 0.0 | 6.96 Comm | 0.19341 | 0.19341 | 0.19341 | 0.0 | 2.06 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.01 Other | | 0.4708 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 751515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751515 -312.45037 -312.45037 176.19433 -273.66654 -102.38438 904.63391 -312.45037 0 751600 -312.45603 -312.45603 -1.5707882 11.378506 5.345827 -21.436698 -312.45603 0 751700 -312.45609 -312.45609 0.44444054 6.258027 3.3836543 -8.3083597 -312.45609 0 751800 -312.45609 -312.45609 0.25296243 -0.77736468 0.011571901 1.5246801 -312.45609 0 751900 -312.45609 -312.45609 -0.076122108 0.19037729 -0.64839971 0.22965609 -312.45609 0 752000 -312.45609 -312.45609 0.043223134 -0.012638034 0.18078088 -0.038473438 -312.45609 0 752100 -312.45609 -312.45609 -0.0029483656 0.031562844 -0.0011206308 -0.03928731 -312.45609 0 752200 -312.45609 -312.45609 -0.00050369279 0.00076965765 -0.00090226113 -0.0013784749 -312.45609 0 752214 -312.45609 -312.45609 0.0093489285 0.012015086 0.0075321719 0.0084995278 -312.45609 0 Loop time of 12.0563 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.450371131 -312.456091172 -312.456091172 Force two-norm initial, final = 1.19635 2.02884e-05 Force max component initial, final = 1.09882 1.46019e-05 Final line search alpha, max atom move = 1 1.46019e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.573 | 10.573 | 10.573 | 0.0 | 87.70 Neigh | 0.52164 | 0.52164 | 0.52164 | 0.0 | 4.33 Comm | 0.32408 | 0.32408 | 0.32408 | 0.0 | 2.69 Output | 0.020604 | 0.020604 | 0.020604 | 0.0 | 0.17 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.01 Other | | 0.6157 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752214 -312.44046 -312.44046 19.568315 -3.1569935 -42.702252 104.56419 -312.44046 0 752300 -312.44054 -312.44054 -2.3623241 -1.472669 -3.4348107 -2.1794925 -312.44054 0 752400 -312.44054 -312.44054 -0.31711396 -0.66995734 -0.40288304 0.12149849 -312.44054 0 752500 -312.44054 -312.44054 -0.080062329 -0.16183428 0.092033843 -0.17038655 -312.44054 0 752600 -312.44054 -312.44054 -0.024302653 -0.056072096 0.00018722922 -0.017023091 -312.44054 0 752664 -312.44054 -312.44054 -0.00028151176 -0.0010909941 0.00015884193 8.7616844e-05 -312.44054 0 Loop time of 7.48618 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.440457128 -312.440537357 -312.440537357 Force two-norm initial, final = 0.142077 1.67406e-06 Force max component initial, final = 0.127045 1.3256e-06 Final line search alpha, max atom move = 1 1.3256e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.855 | 6.855 | 6.855 | 0.0 | 91.57 Neigh | 0.086948 | 0.086948 | 0.086948 | 0.0 | 1.16 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 1.62 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.01 Other | | 0.4216 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752664 -312.30646 -312.30646 173.46684 -283.76585 -83.661342 887.8277 -312.30646 0 752700 -312.3115 -312.3115 -7.4954651 -10.895225 4.853068 -16.444239 -312.3115 0 752800 -312.31178 -312.31178 2.2249459 3.1127388 2.6456478 0.91645108 -312.31178 0 752900 -312.31179 -312.31179 -0.37937056 0.89386686 0.028067542 -2.0600461 -312.31179 0 753000 -312.31179 -312.31179 -0.1383389 0.010223838 -0.19823676 -0.22700378 -312.31179 0 753100 -312.31179 -312.31179 0.02211805 0.035040235 0.083642049 -0.052328136 -312.31179 0 753200 -312.31179 -312.31179 7.4502981e-05 0.00045634429 -0.00041009849 0.00017726314 -312.31179 0 753300 -312.31179 -312.31179 8.8886848e-07 4.9799694e-06 -2.1457514e-06 -1.676125e-07 -312.31179 0 753400 -312.31179 -312.31179 -1.5065996e-07 -2.3767912e-07 -6.6078213e-08 -1.4822256e-07 -312.31179 0 Loop time of 12.471 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.306464586 -312.311786326 -312.311786326 Force two-norm initial, final = 1.17669 4.41185e-10 Force max component initial, final = 1.07875 2.88941e-10 Final line search alpha, max atom move = 1 2.88941e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 89.01 Neigh | 0.3761 | 0.3761 | 0.3761 | 0.0 | 3.02 Comm | 0.16493 | 0.16493 | 0.16493 | 0.0 | 1.32 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.17 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.01 Other | | 0.808 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 81 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 : 753400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753400 -312.18949 -312.18949 200.61538 -223.02868 -61.023086 885.89789 -312.18949 0 753500 -312.19447 -312.19447 12.70057 8.3040811 7.7788195 22.018811 -312.19447 0 753600 -312.19451 -312.19451 -0.11432023 -2.3130738 -0.99556422 2.9656773 -312.19451 0 753700 -312.19451 -312.19451 2.172709 -0.024577798 1.2935756 5.2491291 -312.19451 0 753800 -312.19451 -312.19451 -0.096923158 -0.13252689 -0.18509746 0.026854881 -312.19451 0 753900 -312.19451 -312.19451 0.0039924837 0.0012629865 -0.012284785 0.02299925 -312.19451 0 753936 -312.19451 -312.19451 -0.020678377 -0.031200916 -0.031682973 0.00084875905 -312.19451 0 Loop time of 9.21496 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.189492084 -312.194510543 -312.194510543 Force two-norm initial, final = 1.14728 5.49093e-05 Force max component initial, final = 1.07671 3.85197e-05 Final line search alpha, max atom move = 1 3.85197e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0191 | 8.0191 | 8.0191 | 0.0 | 87.02 Neigh | 0.6056 | 0.6056 | 0.6056 | 0.0 | 6.57 Comm | 0.23347 | 0.23347 | 0.23347 | 0.0 | 2.53 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.01 Other | | 0.3556 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 118 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 : 753936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753936 -312.08925 -312.08925 192.5023 -179.16482 1.6652456 755.00649 -312.08925 0 754000 -312.09288 -312.09288 -11.393348 -35.623609 55.310458 -53.866894 -312.09288 0 754100 -312.09304 -312.09304 6.8615111 7.3962874 5.0023446 8.1859014 -312.09304 0 754200 -312.09304 -312.09304 -0.36917506 -1.3928973 1.277728 -0.99235595 -312.09304 0 754300 -312.09304 -312.09304 0.4069693 0.37262535 0.15985897 0.68842357 -312.09304 0 754400 -312.09304 -312.09304 0.41131615 0.57192168 0.11849768 0.5435291 -312.09304 0 754500 -312.09304 -312.09304 0.21896811 0.23695886 0.19064172 0.22930374 -312.09304 0 754600 -312.09304 -312.09304 0.092566022 0.10217691 0.17919192 -0.003670765 -312.09304 0 754700 -312.09304 -312.09304 -0.0079348596 -0.01644394 0.0063352381 -0.013695876 -312.09304 0 754791 -312.09304 -312.09304 5.5763232e-05 2.0002289e-05 -8.2697025e-05 0.00022998443 -312.09304 0 Loop time of 14.3494 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.089251681 -312.093043565 -312.093043565 Force two-norm initial, final = 0.974987 1.10829e-06 Force max component initial, final = 0.917962 2.79605e-07 Final line search alpha, max atom move = 1 2.79605e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.702 | 12.702 | 12.702 | 0.0 | 88.52 Neigh | 0.3882 | 0.3882 | 0.3882 | 0.0 | 2.71 Comm | 0.28883 | 0.28883 | 0.28883 | 0.0 | 2.01 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.01807 | 0.01807 | 0.01807 | 0.0 | 0.13 Other | | 0.9517 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 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 : 754791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754791 -312.00664 -312.00664 141.65076 -213.67699 15.01852 623.61073 -312.00664 0 754800 -312.00852 -312.00852 20.368226 75.55132 27.076274 -41.522917 -312.00852 0 754900 -312.00906 -312.00906 4.655213 7.6511786 -10.325555 16.640015 -312.00906 0 755000 -312.00907 -312.00907 0.4349433 1.0041267 -1.5895874 1.8902906 -312.00907 0 755100 -312.00907 -312.00907 -1.1854628 -0.64460941 -1.4548162 -1.4569628 -312.00907 0 755200 -312.00907 -312.00907 0.0014018733 -0.040801736 -0.0083855818 0.053392938 -312.00907 0 755285 -312.00907 -312.00907 0.00012229177 1.0897193e-05 4.9079442e-05 0.00030689867 -312.00907 0 Loop time of 8.46032 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.006643357 -312.009068567 -312.009068567 Force two-norm initial, final = 0.826745 3.50752e-06 Force max component initial, final = 0.758489 7.49613e-07 Final line search alpha, max atom move = 1 7.49613e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3263 | 7.3263 | 7.3263 | 0.0 | 86.60 Neigh | 0.50765 | 0.50765 | 0.50765 | 0.0 | 6.00 Comm | 0.20925 | 0.20925 | 0.20925 | 0.0 | 2.47 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.01 Other | | 0.416 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 755285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755285 -311.94135 -311.94135 145.14611 -129.22857 59.867219 504.79968 -311.94135 0 755300 -311.94267 -311.94267 3.0082444 13.016638 -10.206649 6.214744 -311.94267 0 755400 -311.94294 -311.94294 -0.4919616 -0.091881114 0.44364216 -1.8276459 -311.94294 0 755500 -311.94295 -311.94295 1.5216945 1.8149713 0.64672746 2.1033848 -311.94295 0 755600 -311.94295 -311.94295 0.66934922 0.34010591 0.93010854 0.73783321 -311.94295 0 755700 -311.94295 -311.94295 0.061419247 -0.34809575 -0.68400623 1.2163597 -311.94295 0 755800 -311.94295 -311.94295 0.009317994 -0.002468309 0.010689023 0.019733268 -311.94295 0 755900 -311.94295 -311.94295 0.00021594256 0.00092711046 0.00036396883 -0.0006432516 -311.94295 0 755927 -311.94295 -311.94295 -0.00036671505 -0.00039076558 -0.0003325587 -0.00037682087 -311.94295 0 Loop time of 10.719 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.941348103 -311.94294787 -311.94294787 Force two-norm initial, final = 0.657803 1.04711e-06 Force max component initial, final = 0.614129 4.7557e-07 Final line search alpha, max atom move = 1 4.7557e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7779 | 9.7779 | 9.7779 | 0.0 | 91.22 Neigh | 0.16809 | 0.16809 | 0.16809 | 0.0 | 1.57 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 1.12 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.01 Other | | 0.6513 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 755927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755927 -311.89619 -311.89619 143.98505 18.471422 37.808804 375.67492 -311.89619 0 756000 -311.89702 -311.89702 11.911588 11.166802 23.291052 1.2769111 -311.89702 0 756100 -311.89704 -311.89704 -1.2698646 -3.4483575 -0.86736811 0.5061318 -311.89704 0 756200 -311.89704 -311.89704 -0.0068450575 -0.027121126 -0.010806878 0.017392832 -311.89704 0 756300 -311.89704 -311.89704 -4.9232773e-05 0.0011156167 -6.2654506e-05 -0.0012006606 -311.89704 0 756400 -311.89704 -311.89704 1.0558889e-05 -1.3200163e-05 1.0301547e-05 3.4575283e-05 -311.89704 0 756500 -311.89704 -311.89704 3.3330755e-08 4.6650634e-08 -6.5945098e-10 5.4001081e-08 -311.89704 0 756554 -311.89704 -311.89704 3.5832795e-09 6.9638572e-09 5.4548778e-09 -1.6688964e-09 -311.89704 0 Loop time of 10.5486 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.896193733 -311.897039937 -311.897039937 Force two-norm initial, final = 0.474302 1.81001e-11 Force max component initial, final = 0.457156 8.47613e-12 Final line search alpha, max atom move = 1 8.47613e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.487 | 9.487 | 9.487 | 0.0 | 89.94 Neigh | 0.2169 | 0.2169 | 0.2169 | 0.0 | 2.06 Comm | 0.35702 | 0.35702 | 0.35702 | 0.0 | 3.38 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.01 Other | | 0.4862 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 43 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 : 756554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756554 -311.8717 -311.8717 34.392515 -92.302276 16.295021 179.1848 -311.8717 0 756600 -311.87194 -311.87194 11.246515 24.618633 11.074136 -1.9532247 -311.87194 0 756700 -311.87195 -311.87195 -3.6419621 -3.8148806 -3.163986 -3.9470197 -311.87195 0 756800 -311.87195 -311.87195 0.10412507 -0.54968071 1.4811313 -0.61907542 -311.87195 0 756900 -311.87195 -311.87195 0.049621275 -0.10680409 0.040828031 0.21483988 -311.87195 0 757000 -311.87195 -311.87195 -0.069985906 -0.068373272 -0.17301849 0.03143404 -311.87195 0 757100 -311.87195 -311.87195 -0.029142015 6.0940864e-06 -0.023505564 -0.063926574 -311.87195 0 757200 -311.87195 -311.87195 -0.0064006215 -0.0090377052 -0.00727664 -0.0028875193 -311.87195 0 757300 -311.87195 -311.87195 0.020564087 0.037821698 0.033305927 -0.0094353632 -311.87195 0 757400 -311.87195 -311.87195 -4.2806781e-07 -1.5450874e-05 2.9658422e-05 -1.5491752e-05 -311.87195 0 757500 -311.87195 -311.87195 -4.6025284e-07 -7.2231132e-07 -1.2768813e-07 -5.3075907e-07 -311.87195 0 757551 -311.87195 -311.87195 -9.4356338e-09 -2.4888894e-09 -3.3092697e-08 7.2746849e-09 -311.87195 0 Loop time of 16.4218 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.871701351 -311.871950794 -311.871950794 Force two-norm initial, final = 0.253652 4.22961e-11 Force max component initial, final = 0.218102 4.0281e-11 Final line search alpha, max atom move = 1 4.0281e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.061 | 15.061 | 15.061 | 0.0 | 91.71 Neigh | 0.16843 | 0.16843 | 0.16843 | 0.0 | 1.03 Comm | 0.24803 | 0.24803 | 0.24803 | 0.0 | 1.51 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.01 Other | | 0.9422 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757551 -311.8677 -311.8677 -47.919491 -101.40261 -6.3230753 -36.032783 -311.8677 0 757600 -311.86772 -311.86772 -2.1568638 4.1593052 -2.2384446 -8.3914521 -311.86772 0 757700 -311.86772 -311.86772 -0.01817159 -0.39423027 0.019352189 0.32036331 -311.86772 0 757800 -311.86772 -311.86772 0.042026671 -0.11199806 0.080554838 0.15752323 -311.86772 0 757836 -311.86772 -311.86772 0.017770135 0.020214783 0.0072686382 0.025826984 -311.86772 0 Loop time of 4.66517 on 1 procs for 285 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 = -311.867701806 -311.867722072 -311.867722072 Force two-norm initial, final = 0.132089 4.23221e-05 Force max component initial, final = 0.123434 3.14367e-05 Final line search alpha, max atom move = 1 3.14367e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2433 | 4.2433 | 4.2433 | 0.0 | 90.96 Neigh | 0.023796 | 0.023796 | 0.023796 | 0.0 | 0.51 Comm | 0.13685 | 0.13685 | 0.13685 | 0.0 | 2.93 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.01 Other | | 0.2605 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 757836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757836 -311.8843 -311.8843 -22.533861 23.434422 26.601551 -117.63756 -311.8843 0 757900 -311.88439 -311.88439 -2.8729907 -8.3707737 -2.6903864 2.4421881 -311.88439 0 758000 -311.8844 -311.8844 -0.27967598 -0.45077182 0.16290556 -0.55116167 -311.8844 0 758100 -311.8844 -311.8844 0.098676285 -0.080944025 0.1319849 0.24498798 -311.8844 0 758200 -311.8844 -311.8844 -0.012848776 -0.20821218 0.31802347 -0.14835762 -311.8844 0 758300 -311.8844 -311.8844 -0.0082005088 -0.0077473971 -0.010026365 -0.0068277642 -311.8844 0 758400 -311.8844 -311.8844 0.00019159784 0.00030535307 0.00031717717 -4.7736707e-05 -311.8844 0 758500 -311.8844 -311.8844 -7.8509026e-07 -1.0738109e-05 1.3952214e-06 6.9876168e-06 -311.8844 0 758600 -311.8844 -311.8844 -2.3194318e-07 -2.4050695e-07 -1.6415694e-07 -2.9116565e-07 -311.8844 0 758660 -311.8844 -311.8844 1.5405463e-08 1.5146953e-08 1.9995156e-08 1.1074281e-08 -311.8844 0 Loop time of 13.529 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.884303514 -311.884396145 -311.884396145 Force two-norm initial, final = 0.154574 4.43423e-11 Force max component initial, final = 0.143187 2.43366e-11 Final line search alpha, max atom move = 1 2.43366e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.407 | 12.407 | 12.407 | 0.0 | 91.71 Neigh | 0.075965 | 0.075965 | 0.075965 | 0.0 | 0.56 Comm | 0.17724 | 0.17724 | 0.17724 | 0.0 | 1.31 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.042454 | 0.042454 | 0.042454 | 0.0 | 0.31 Other | | 0.8255 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758660 -311.92114 -311.92114 -49.739203 71.969578 14.662912 -235.8501 -311.92114 0 758700 -311.92156 -311.92156 -0.20934491 5.4836916 -5.1046314 -1.0070949 -311.92156 0 758800 -311.92158 -311.92158 -1.4974946 -2.4476853 -1.71966 -0.32513852 -311.92158 0 758900 -311.92158 -311.92158 -0.46375032 0.11517249 -0.73264004 -0.7737834 -311.92158 0 759000 -311.92158 -311.92158 0.048081995 -0.074264592 -0.14382508 0.36233565 -311.92158 0 759100 -311.92158 -311.92158 -0.0095012647 -0.047565443 0.0095754341 0.009486215 -311.92158 0 759200 -311.92158 -311.92158 -0.00088033252 -0.0032835114 0.0014258547 -0.00078334085 -311.92158 0 759300 -311.92158 -311.92158 1.6809362e-05 2.3607597e-05 1.1635973e-05 1.5184515e-05 -311.92158 0 759308 -311.92158 -311.92158 -4.5745173e-05 -8.7908794e-05 1.5317105e-06 -5.0858435e-05 -311.92158 0 Loop time of 10.7161 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.921138641 -311.921581568 -311.921581568 Force two-norm initial, final = 0.312897 1.28574e-07 Force max component initial, final = 0.287062 1.06981e-07 Final line search alpha, max atom move = 1 1.06981e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7263 | 9.7263 | 9.7263 | 0.0 | 90.76 Neigh | 0.1758 | 0.1758 | 0.1758 | 0.0 | 1.64 Comm | 0.21067 | 0.21067 | 0.21067 | 0.0 | 1.97 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.6019 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 759308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759308 -311.97901 -311.97901 -132.2481 34.667276 -18.184375 -413.22721 -311.97901 0 759400 -311.98013 -311.98013 0.48701597 1.2737849 1.1036106 -0.91634763 -311.98013 0 759500 -311.98015 -311.98015 -0.16715809 0.81232108 -1.3340961 0.020300773 -311.98015 0 759600 -311.98015 -311.98015 0.71113275 0.79687237 0.94429944 0.39222644 -311.98015 0 759700 -311.98015 -311.98015 0.00029556861 0.014926793 0.003749198 -0.017789285 -311.98015 0 759800 -311.98015 -311.98015 0.0010020962 0.00097557222 0.00099096222 0.0010397542 -311.98015 0 759900 -311.98015 -311.98015 3.1101356e-05 7.9665825e-05 3.2649273e-05 -1.901103e-05 -311.98015 0 760000 -311.98015 -311.98015 6.5174152e-06 2.6234395e-05 -1.5157323e-05 8.4751729e-06 -311.98015 0 760054 -311.98015 -311.98015 4.6590907e-07 4.194678e-07 2.565238e-07 7.2173561e-07 -311.98015 0 Loop time of 12.4193 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.979014692 -311.980154209 -311.980154209 Force two-norm initial, final = 0.523096 1.16729e-09 Force max component initial, final = 0.502898 8.78334e-10 Final line search alpha, max atom move = 1 8.78334e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.189 | 11.189 | 11.189 | 0.0 | 90.10 Neigh | 0.28888 | 0.28888 | 0.28888 | 0.0 | 2.33 Comm | 0.39184 | 0.39184 | 0.39184 | 0.0 | 3.16 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.18 Other | | 0.5273 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760054 -312.05558 -312.05558 -115.43254 180.54026 -4.4270739 -522.41081 -312.05558 0 760100 -312.05732 -312.05732 16.907353 4.0555134 39.462987 7.2035586 -312.05732 0 760200 -312.05744 -312.05744 1.6467384 -0.64615142 5.4603959 0.12597066 -312.05744 0 760300 -312.05745 -312.05745 -0.28970615 -0.17077039 -0.25736983 -0.44097823 -312.05745 0 760400 -312.05745 -312.05745 -0.05724874 -0.057895925 0.21486082 -0.32871111 -312.05745 0 760500 -312.05745 -312.05745 0.00044702525 0.00031025309 0.00033275718 0.00069806549 -312.05745 0 760600 -312.05745 -312.05745 -2.6945493e-06 -3.0468915e-05 5.8535327e-07 2.1799913e-05 -312.05745 0 760700 -312.05745 -312.05745 2.6639587e-07 3.507244e-08 3.1074986e-07 4.5336532e-07 -312.05745 0 760706 -312.05745 -312.05745 3.031821e-08 3.1339527e-08 2.7062632e-08 3.2552472e-08 -312.05745 0 Loop time of 11.1157 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.055580225 -312.057448068 -312.057448068 Force two-norm initial, final = 0.694422 8.23962e-11 Force max component initial, final = 0.635635 3.96101e-11 Final line search alpha, max atom move = 1 3.96101e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.974 | 9.974 | 9.974 | 0.0 | 89.73 Neigh | 0.46945 | 0.46945 | 0.46945 | 0.0 | 4.22 Comm | 0.16063 | 0.16063 | 0.16063 | 0.0 | 1.45 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.01 Other | | 0.51 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760706 -312.14859 -312.14859 -108.06675 214.55766 59.292151 -598.05006 -312.14859 0 760800 -312.15121 -312.15121 -7.995645 -19.842243 -17.240284 13.095592 -312.15121 0 760900 -312.1513 -312.1513 -3.7943796 -6.3936548 -4.859529 -0.12995495 -312.1513 0 761000 -312.1513 -312.1513 -0.8549936 -1.5952331 -0.022865797 -0.94688189 -312.1513 0 761100 -312.1513 -312.1513 0.10151618 0.61070555 -0.68583933 0.37968232 -312.1513 0 761200 -312.1513 -312.1513 0.072791502 0.21694641 -0.025468665 0.026896764 -312.1513 0 761300 -312.1513 -312.1513 7.4302478e-05 -0.0018661641 0.002857931 -0.0007688594 -312.1513 0 761358 -312.1513 -312.1513 0.00038242881 -0.00056126552 -0.00023966242 0.0019482144 -312.1513 0 Loop time of 11.1499 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.148585876 -312.151299176 -312.151299176 Force two-norm initial, final = 0.803567 2.52528e-06 Force max component initial, final = 0.727516 2.37018e-06 Final line search alpha, max atom move = 1 2.37018e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6257 | 9.6257 | 9.6257 | 0.0 | 86.33 Neigh | 0.50517 | 0.50517 | 0.50517 | 0.0 | 4.53 Comm | 0.25467 | 0.25467 | 0.25467 | 0.0 | 2.28 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.017531 | 0.017531 | 0.017531 | 0.0 | 0.16 Other | | 0.7467 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 94 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 : 761358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761358 -312.25666 -312.25666 -125.72747 240.54641 71.893038 -689.62185 -312.25666 0 761400 -312.26001 -312.26001 -21.880787 -12.344264 16.626838 -69.924933 -312.26001 0 761500 -312.26022 -312.26022 -7.7349961 4.1465276 -13.01779 -14.333726 -312.26022 0 761600 -312.26022 -312.26022 0.19135836 0.40515643 0.43665506 -0.2677364 -312.26022 0 761700 -312.26022 -312.26022 0.093297902 0.0278444 0.13392505 0.11812426 -312.26022 0 761800 -312.26022 -312.26022 0.0056146458 0.014381756 0.036744774 -0.034282592 -312.26022 0 761900 -312.26022 -312.26022 0.00013541339 0.00010846615 0.00016007078 0.00013770323 -312.26022 0 762000 -312.26022 -312.26022 -7.9914345e-07 -2.110204e-07 -2.6588956e-06 4.7248568e-07 -312.26022 0 762100 -312.26022 -312.26022 -7.5371573e-08 6.3678137e-08 -1.502743e-07 -1.3951855e-07 -312.26022 0 762153 -312.26022 -312.26022 -2.1379449e-10 -2.6510603e-09 -4.2519014e-09 6.2615782e-09 -312.26022 0 Loop time of 13.7368 on 1 procs for 795 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 = -312.256663546 -312.26022335 -312.26022335 Force two-norm initial, final = 0.924282 1.90292e-11 Force max component initial, final = 0.838708 7.61633e-12 Final line search alpha, max atom move = 1 7.61633e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 88.74 Neigh | 0.5018 | 0.5018 | 0.5018 | 0.0 | 3.65 Comm | 0.15961 | 0.15961 | 0.15961 | 0.0 | 1.16 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.043878 | 0.043878 | 0.043878 | 0.0 | 0.32 Other | | 0.8411 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 81 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 : 762153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762153 -312.3765 -312.3765 -124.96006 265.72482 112.24821 -752.85322 -312.3765 0 762200 -312.38083 -312.38083 18.021928 -9.7049696 107.10884 -43.338089 -312.38083 0 762300 -312.38117 -312.38117 -0.3412663 -4.1396347 5.8310293 -2.7151935 -312.38117 0 762400 -312.38118 -312.38118 -1.0976489 1.5764556 -4.4213256 -0.4480767 -312.38118 0 762500 -312.38118 -312.38118 -0.0013915777 -0.12302439 -0.038399093 0.15724875 -312.38118 0 762600 -312.38118 -312.38118 0.0028663872 0.0046745425 -0.040807923 0.044732542 -312.38118 0 762633 -312.38118 -312.38118 -0.00080438801 -0.0026353211 -0.0015201819 0.001742339 -312.38118 0 Loop time of 8.74906 on 1 procs for 480 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 = -312.376495239 -312.381180927 -312.381180927 Force two-norm initial, final = 1.0152 6.9651e-06 Force max component initial, final = 0.915394 3.20249e-06 Final line search alpha, max atom move = 1 3.20249e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5997 | 7.5997 | 7.5997 | 0.0 | 86.86 Neigh | 0.52548 | 0.52548 | 0.52548 | 0.0 | 6.01 Comm | 0.22724 | 0.22724 | 0.22724 | 0.0 | 2.60 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.01 Other | | 0.3954 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 90 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 : 762633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762633 -312.5054 -312.5054 -133.325 263.36223 134.63286 -797.97009 -312.5054 0 762700 -312.51056 -312.51056 -53.24993 -62.697096 -41.287429 -55.765266 -312.51056 0 762800 -312.51092 -312.51092 -9.5713427 -1.0972629 -28.170646 0.55388049 -312.51092 0 762900 -312.51094 -312.51094 1.590416 2.9491937 -1.608373 3.4304274 -312.51094 0 763000 -312.51094 -312.51094 0.18099042 0.24058427 -0.37826875 0.68065574 -312.51094 0 763100 -312.51094 -312.51094 0.29316949 0.60698854 0.48823615 -0.21571621 -312.51094 0 763200 -312.51094 -312.51094 0.0065703497 0.011561533 -0.0095703954 0.017719911 -312.51094 0 763237 -312.51094 -312.51094 -0.00054144715 5.3399141e-05 0.0031225966 -0.0048003372 -312.51094 0 Loop time of 11.2464 on 1 procs for 604 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 = -312.505397987 -312.510938798 -312.510938798 Force two-norm initial, final = 1.07215 7.03073e-06 Force max component initial, final = 0.969932 5.83602e-06 Final line search alpha, max atom move = 1 5.83602e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3325 | 9.3325 | 9.3325 | 0.0 | 82.98 Neigh | 0.95304 | 0.95304 | 0.95304 | 0.0 | 8.47 Comm | 0.21358 | 0.21358 | 0.21358 | 0.0 | 1.90 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.01 Other | | 0.7458 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 763237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763237 -312.63887 -312.63887 -163.10372 234.88195 118.9736 -843.1667 -312.63887 0 763300 -312.64443 -312.64443 19.643365 41.979937 49.249065 -32.298908 -312.64443 0 763400 -312.64464 -312.64464 -3.1554569 -2.4693943 -2.4468024 -4.5501739 -312.64464 0 763500 -312.64464 -312.64464 -3.6645907 -6.253537 -2.5160518 -2.2241833 -312.64464 0 763600 -312.64464 -312.64464 0.04433616 0.00045662302 0.084370081 0.048181774 -312.64464 0 763700 -312.64464 -312.64464 5.5408315e-05 -0.0003179497 -0.00019941551 0.00068359016 -312.64464 0 763789 -312.64464 -312.64464 -2.3815736e-05 -5.273343e-05 0.00014871906 -0.00016743284 -312.64464 0 Loop time of 9.94011 on 1 procs for 552 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 = -312.638867121 -312.644638756 -312.644638756 Force two-norm initial, final = 1.11238 2.85819e-07 Force max component initial, final = 1.02452 2.03488e-07 Final line search alpha, max atom move = 1 2.03488e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.804 | 8.804 | 8.804 | 0.0 | 88.57 Neigh | 0.37972 | 0.37972 | 0.37972 | 0.0 | 3.82 Comm | 0.15206 | 0.15206 | 0.15206 | 0.0 | 1.53 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.6029 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 763789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763789 -312.77025 -312.77025 -158.03339 192.76783 149.3623 -816.23031 -312.77025 0 763800 -312.77456 -312.77456 181.06646 285.00577 92.343834 165.84977 -312.77456 0 763900 -312.77601 -312.77601 0.24838217 0.87965453 -1.8846507 1.7501426 -312.77601 0 764000 -312.7761 -312.7761 0.15191982 0.22238501 0.12539962 0.10797484 -312.7761 0 764100 -312.7761 -312.7761 -0.67948752 -0.56913157 -0.86571081 -0.60362018 -312.7761 0 764200 -312.7761 -312.7761 0.028094256 0.011083242 0.10411177 -0.030912241 -312.7761 0 764300 -312.7761 -312.7761 -0.040208454 -0.098716836 -0.048292207 0.026383681 -312.7761 0 764400 -312.7761 -312.7761 0.00044630984 0.00036902331 -0.00091850236 0.0018884086 -312.7761 0 764402 -312.7761 -312.7761 0.0053191631 0.0055592322 0.032318052 -0.021919795 -312.7761 0 Loop time of 11.3367 on 1 procs for 613 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 = -312.770247119 -312.776097324 -312.776097324 Force two-norm initial, final = 1.07375 4.80442e-05 Force max component initial, final = 0.991482 3.92437e-05 Final line search alpha, max atom move = 1 3.92437e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.007 | 10.007 | 10.007 | 0.0 | 88.27 Neigh | 0.57755 | 0.57755 | 0.57755 | 0.0 | 5.09 Comm | 0.19651 | 0.19651 | 0.19651 | 0.0 | 1.73 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.01 Other | | 0.5542 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 764402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764402 -312.89314 -312.89314 -171.81157 130.13576 173.55763 -819.12809 -312.89314 0 764500 -312.89834 -312.89834 -32.680801 -81.707767 -48.201043 31.866407 -312.89834 0 764600 -312.89843 -312.89843 0.5842134 0.74050475 0.18292487 0.82921058 -312.89843 0 764700 -312.89843 -312.89843 1.616232 1.0577184 0.72563616 3.0653415 -312.89843 0 764800 -312.89843 -312.89843 0.53991853 0.043164641 1.263582 0.31300895 -312.89843 0 764900 -312.89843 -312.89843 -0.38472703 -0.3876043 0.086140243 -0.85271704 -312.89843 0 764971 -312.89843 -312.89843 -0.0196293 -0.014128172 -0.01988125 -0.024878478 -312.89843 0 Loop time of 10.5406 on 1 procs for 569 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 = -312.893138088 -312.898429517 -312.898429517 Force two-norm initial, final = 1.06427 5.63647e-05 Force max component initial, final = 0.994688 3.02186e-05 Final line search alpha, max atom move = 1 3.02186e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1717 | 9.1717 | 9.1717 | 0.0 | 87.01 Neigh | 0.50505 | 0.50505 | 0.50505 | 0.0 | 4.79 Comm | 0.25198 | 0.25198 | 0.25198 | 0.0 | 2.39 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 0.01 Other | | 0.6103 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 764971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764971 -313.00161 -313.00161 -180.29617 16.262923 164.01091 -721.16235 -313.00161 0 765000 -313.00509 -313.00509 44.247477 92.437459 35.04733 5.2576441 -313.00509 0 765100 -313.00589 -313.00589 -12.126791 2.9889202 -37.19776 -2.1715339 -313.00589 0 765200 -313.00593 -313.00593 4.1212791 11.563978 7.1147849 -6.3149254 -313.00593 0 765300 -313.00594 -313.00594 -0.33029498 -2.7767114 1.8401745 -0.054347963 -313.00594 0 765400 -313.00594 -313.00594 -0.20762198 -0.073510099 -0.66390993 0.1145541 -313.00594 0 765500 -313.00594 -313.00594 -0.16748489 -0.21869579 -0.11703256 -0.16672633 -313.00594 0 765600 -313.00594 -313.00594 -0.0089355999 0.0097535714 0.044109481 -0.080669852 -313.00594 0 765700 -313.00594 -313.00594 -0.13582611 -0.2179779 -0.099320423 -0.090180022 -313.00594 0 765733 -313.00594 -313.00594 0.023569873 0.045681772 0.019397923 0.0056299238 -313.00594 0 Loop time of 14.0376 on 1 procs for 762 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 = -313.001614387 -313.005939279 -313.005939279 Force two-norm initial, final = 0.929296 6.68631e-05 Force max component initial, final = 0.875445 5.54322e-05 Final line search alpha, max atom move = 1 5.54322e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.345 | 12.345 | 12.345 | 0.0 | 87.95 Neigh | 0.60108 | 0.60108 | 0.60108 | 0.0 | 4.28 Comm | 0.28594 | 0.28594 | 0.28594 | 0.0 | 2.04 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0018125 | 0.0018125 | 0.0018125 | 0.0 | 0.01 Other | | 0.803 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 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 : 765733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765733 -313.09034 -313.09034 -238.10971 -144.9776 128.29593 -697.64744 -313.09034 0 765800 -313.09337 -313.09337 -12.860968 -52.531869 25.339267 -11.390302 -313.09337 0 765900 -313.09361 -313.09361 -1.634986 -1.7054465 -2.2347305 -0.96478107 -313.09361 0 766000 -313.09362 -313.09362 -0.87254833 1.2183292 -2.2212459 -1.6147282 -313.09362 0 766100 -313.09362 -313.09362 0.066368146 -0.0058916004 0.051384695 0.15361134 -313.09362 0 766200 -313.09362 -313.09362 -0.025003744 0.065296278 -0.1135305 -0.026777006 -313.09362 0 766300 -313.09362 -313.09362 0.095713434 -0.047114196 0.17057472 0.16367978 -313.09362 0 766400 -313.09362 -313.09362 0.0064475651 0.020548326 0.011753231 -0.012958861 -313.09362 0 766500 -313.09362 -313.09362 -7.7376725e-05 -8.2599365e-05 -6.3558088e-05 -8.5972721e-05 -313.09362 0 766600 -313.09362 -313.09362 1.3342593e-06 -7.8172994e-06 7.5298826e-06 4.2901946e-06 -313.09362 0 766692 -313.09362 -313.09362 -1.5182965e-08 -4.4989855e-09 -1.1208341e-08 -2.9841568e-08 -313.09362 0 Loop time of 17.5633 on 1 procs for 959 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 = -313.090340843 -313.093622194 -313.093622194 Force two-norm initial, final = 0.901938 4.42157e-11 Force max component initial, final = 0.84663 3.62183e-11 Final line search alpha, max atom move = 1 3.62183e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.811 | 15.811 | 15.811 | 0.0 | 90.02 Neigh | 0.52681 | 0.52681 | 0.52681 | 0.0 | 3.00 Comm | 0.26546 | 0.26546 | 0.26546 | 0.0 | 1.51 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.00335 | 0.00335 | 0.00335 | 0.0 | 0.02 Other | | 0.956 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 766692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766692 -313.15466 -313.15466 -169.79104 -190.03698 213.37055 -532.70668 -313.15466 0 766700 -313.1557 -313.1557 -73.482415 -83.729787 -20.502552 -116.21491 -313.1557 0 766800 -313.15649 -313.15649 -5.1938561 -7.9606076 -6.855896 -0.76506469 -313.15649 0 766900 -313.15649 -313.15649 2.5805291 3.5602518 2.1451254 2.0362101 -313.15649 0 767000 -313.1565 -313.1565 -0.58429505 -1.358243 0.21544289 -0.61008505 -313.1565 0 767100 -313.1565 -313.1565 -0.72625453 -1.7188081 -0.014947279 -0.44500821 -313.1565 0 767200 -313.1565 -313.1565 0.36605168 0.6906419 -0.00018053304 0.40769366 -313.1565 0 767300 -313.1565 -313.1565 -0.10843679 0.31716732 -0.063672079 -0.57880562 -313.1565 0 767400 -313.1565 -313.1565 -0.031538694 -0.090808018 -0.35884532 0.35503726 -313.1565 0 767500 -313.1565 -313.1565 0.0013877986 0.012358257 -0.00537472 -0.0028201411 -313.1565 0 767575 -313.1565 -313.1565 -0.00010966636 0.0002924692 -0.00030893718 -0.00031253109 -313.1565 0 Loop time of 16.0309 on 1 procs for 883 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 = -313.154662054 -313.156497228 -313.156497228 Force two-norm initial, final = 0.747575 8.73121e-07 Force max component initial, final = 0.646252 3.7919e-07 Final line search alpha, max atom move = 1 3.7919e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.225 | 14.225 | 14.225 | 0.0 | 88.73 Neigh | 0.50754 | 0.50754 | 0.50754 | 0.0 | 3.17 Comm | 0.34747 | 0.34747 | 0.34747 | 0.0 | 2.17 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.022597 | 0.022597 | 0.022597 | 0.0 | 0.14 Other | | 0.9284 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 767575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767575 -313.19074 -313.19074 -96.576129 -309.32459 262.64894 -243.05273 -313.19074 0 767600 -313.19126 -313.19126 4.3147308 5.2751127 1.4525379 6.2165418 -313.19126 0 767700 -313.19132 -313.19132 -0.85743048 -0.29743179 -0.91949321 -1.3553664 -313.19132 0 767800 -313.19132 -313.19132 -0.28983022 -0.73632252 -0.4044998 0.27133167 -313.19132 0 767900 -313.19132 -313.19132 -0.30696597 -0.38380523 -0.36358752 -0.17350516 -313.19132 0 768000 -313.19132 -313.19132 0.0096857367 0.009800237 0.0088355359 0.010421437 -313.19132 0 768100 -313.19132 -313.19132 -0.0012549507 -0.0017487735 0.0010998327 -0.0031159112 -313.19132 0 768142 -313.19132 -313.19132 1.2569275e-05 1.4182902e-05 3.3770726e-05 -1.0245804e-05 -313.19132 0 Loop time of 10.1742 on 1 procs for 567 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 = -313.190736846 -313.191318533 -313.191318533 Force two-norm initial, final = 0.579484 6.23987e-08 Force max component initial, final = 0.37517 4.09421e-08 Final line search alpha, max atom move = 1 4.09421e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1318 | 9.1318 | 9.1318 | 0.0 | 89.75 Neigh | 0.18037 | 0.18037 | 0.18037 | 0.0 | 1.77 Comm | 0.29717 | 0.29717 | 0.29717 | 0.0 | 2.92 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.22 Other | | 0.5428 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768142 -313.1992 -313.1992 -10.335117 -313.46502 327.76428 -45.304611 -313.1992 0 768200 -313.19935 -313.19935 2.0718669 3.8018725 -4.5703314 6.9840595 -313.19935 0 768300 -313.19935 -313.19935 -0.51341669 -1.6969136 -1.2994616 1.4561252 -313.19935 0 768400 -313.19935 -313.19935 0.82522549 0.50079381 0.24246136 1.7324213 -313.19935 0 768500 -313.19935 -313.19935 0.0013926715 0.0075835268 -0.011662399 0.0082568864 -313.19935 0 768600 -313.19935 -313.19935 0.051723027 0.10926536 0.044450704 0.0014530124 -313.19935 0 768700 -313.19935 -313.19935 0.0010269078 0.00091725027 0.001337772 0.00082570119 -313.19935 0 768800 -313.19935 -313.19935 4.3482764e-06 -5.4974241e-05 3.882056e-05 2.9198511e-05 -313.19935 0 768900 -313.19935 -313.19935 2.8405198e-06 4.1869245e-06 1.6719247e-06 2.6627101e-06 -313.19935 0 769000 -313.19935 -313.19935 -1.879662e-08 -8.1967814e-09 -3.7439884e-08 -1.0753195e-08 -313.19935 0 769055 -313.19935 -313.19935 -1.9640113e-09 -8.9664034e-10 -3.1377611e-09 -1.8576326e-09 -313.19935 0 Loop time of 16.1106 on 1 procs for 913 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 = -313.199195056 -313.199354852 -313.199354852 Force two-norm initial, final = 0.553183 4.92003e-12 Force max component initial, final = 0.397483 3.80387e-12 Final line search alpha, max atom move = 1 3.80387e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 91.83 Neigh | 0.089156 | 0.089156 | 0.089156 | 0.0 | 0.55 Comm | 0.27109 | 0.27109 | 0.27109 | 0.0 | 1.68 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.022421 | 0.022421 | 0.022421 | 0.0 | 0.14 Other | | 0.9338 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 769055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769055 -313.18384 -313.18384 19.432198 -361.84736 328.11924 92.024712 -313.18384 0 769100 -313.18406 -313.18406 -5.3485719 -2.0445067 -8.8195657 -5.1816434 -313.18406 0 769200 -313.18406 -313.18406 0.28883022 -1.0928438 0.4199622 1.5393723 -313.18406 0 769300 -313.18406 -313.18406 0.53536403 0.93181658 -0.090177511 0.76445303 -313.18406 0 769400 -313.18406 -313.18406 0.026581039 -0.079019405 0.081826253 0.076936268 -313.18406 0 769500 -313.18406 -313.18406 5.2386648e-05 2.8316009e-05 -0.00052187371 0.00065071764 -313.18406 0 769600 -313.18406 -313.18406 -4.8215413e-07 -1.0359485e-06 -1.5363516e-06 1.1258377e-06 -313.18406 0 769700 -313.18406 -313.18406 5.572659e-08 1.3301366e-07 2.1568881e-08 1.2597232e-08 -313.18406 0 769800 -313.18406 -313.18406 -1.2925221e-08 -1.6836932e-08 -2.2951e-08 1.0122688e-09 -313.18406 0 769837 -313.18406 -313.18406 1.0253568e-08 -2.5940615e-09 1.6831232e-08 1.6523534e-08 -313.18406 0 Loop time of 13.8751 on 1 procs for 782 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 = -313.183835559 -313.18406238 -313.18406238 Force two-norm initial, final = 0.603809 3.03927e-11 Force max component initial, final = 0.43881 2.04049e-11 Final line search alpha, max atom move = 1 2.04049e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.783 | 12.783 | 12.783 | 0.0 | 92.13 Neigh | 0.13641 | 0.13641 | 0.13641 | 0.0 | 0.98 Comm | 0.18221 | 0.18221 | 0.18221 | 0.0 | 1.31 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.16 Other | | 0.7509 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769837 -313.15189 -313.15189 94.274612 -274.33654 328.84128 228.3191 -313.15189 0 769900 -313.15237 -313.15237 -1.5314098 -0.1674828 5.4640126 -9.8907591 -313.15237 0 770000 -313.15239 -313.15239 -2.4926459 -1.9908046 -1.0545875 -4.4325456 -313.15239 0 770100 -313.15239 -313.15239 1.0191651 0.83644452 1.1188545 1.1021964 -313.15239 0 770200 -313.1524 -313.1524 0.077244055 0.13570608 0.054269316 0.041756764 -313.1524 0 770300 -313.1524 -313.1524 -0.0031680324 -0.0031020184 -0.0040355023 -0.0023665765 -313.1524 0 770400 -313.1524 -313.1524 -5.8739712e-05 -0.00015050331 0.000361781 -0.00038749683 -313.1524 0 770500 -313.1524 -313.1524 -8.7127585e-05 -0.00011411653 -0.00012080488 -2.6461339e-05 -313.1524 0 770600 -313.1524 -313.1524 -2.5072377e-08 -6.6494211e-08 1.6645075e-08 -2.5367995e-08 -313.1524 0 770681 -313.1524 -313.1524 2.7025187e-08 -1.4145992e-09 1.9759608e-08 6.2730553e-08 -313.1524 0 Loop time of 15.2838 on 1 procs for 844 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 = -313.151892771 -313.15239505 -313.15239505 Force two-norm initial, final = 0.593294 8.40456e-11 Force max component initial, final = 0.398794 7.60738e-11 Final line search alpha, max atom move = 1 7.60738e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.629 | 13.629 | 13.629 | 0.0 | 89.17 Neigh | 0.52573 | 0.52573 | 0.52573 | 0.0 | 3.44 Comm | 0.32139 | 0.32139 | 0.32139 | 0.0 | 2.10 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.01 Other | | 0.8056 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 770681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770681 -313.11227 -313.11227 116.45805 -253.89812 294.50285 308.76941 -313.11227 0 770700 -313.11293 -313.11293 -42.441376 4.1369084 -86.606906 -44.85413 -313.11293 0 770800 -313.11301 -313.11301 3.0349165 3.6557373 -3.0212684 8.4702806 -313.11301 0 770900 -313.11302 -313.11302 0.031207737 0.71544619 -0.16196187 -0.45986111 -313.11302 0 771000 -313.11302 -313.11302 -0.032947505 -0.66366523 0.021112977 0.54370974 -313.11302 0 771100 -313.11302 -313.11302 0.04581844 0.060173096 -0.0093589188 0.086641144 -313.11302 0 771200 -313.11302 -313.11302 0.020192598 0.011811346 0.015585082 0.033181366 -313.11302 0 771300 -313.11302 -313.11302 0.0093878809 0.0041869963 0.015280664 0.0086959822 -313.11302 0 771400 -313.11302 -313.11302 -0.0063000277 -0.014805447 -0.014867478 0.010772842 -313.11302 0 771500 -313.11302 -313.11302 -2.7710206e-07 -1.3748144e-05 -5.5803992e-06 1.8497237e-05 -313.11302 0 771600 -313.11302 -313.11302 5.567761e-09 6.2064764e-08 1.0281212e-07 -1.481736e-07 -313.11302 0 771700 -313.11302 -313.11302 5.6653387e-09 1.1070657e-08 1.8060644e-08 -1.2135286e-08 -313.11302 0 771711 -313.11302 -313.11302 -3.7323529e-09 -4.625873e-09 -7.0531599e-10 -5.8658696e-09 -313.11302 0 Loop time of 18.3756 on 1 procs for 1030 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 = -313.112274575 -313.113017252 -313.113017252 Force two-norm initial, final = 0.609751 1.03551e-11 Force max component initial, final = 0.374499 7.11433e-12 Final line search alpha, max atom move = 1 7.11433e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.698 | 16.698 | 16.698 | 0.0 | 90.87 Neigh | 0.30959 | 0.30959 | 0.30959 | 0.0 | 1.68 Comm | 0.33046 | 0.33046 | 0.33046 | 0.0 | 1.80 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.04307 | 0.04307 | 0.04307 | 0.0 | 0.23 Other | | 0.9938 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771711 -313.07222 -313.07222 102.25291 -309.43089 256.2794 359.91022 -313.07222 0 771800 -313.07304 -313.07304 6.5822861 6.4084354 13.751326 -0.41290309 -313.07304 0 771900 -313.07306 -313.07306 -0.16713291 -0.37600127 -1.1936841 1.0682866 -313.07306 0 772000 -313.07306 -313.07306 -0.33088992 -0.16280437 -0.65795108 -0.17191432 -313.07306 0 772100 -313.07306 -313.07306 -0.00053698401 0.028929964 -0.047254103 0.016713187 -313.07306 0 772200 -313.07306 -313.07306 -1.050859e-05 8.9664857e-07 -2.2232683e-05 -1.0189737e-05 -313.07306 0 772300 -313.07306 -313.07306 -7.4407024e-08 -3.3078238e-07 2.7835462e-07 -1.7079331e-07 -313.07306 0 772381 -313.07306 -313.07306 2.0987856e-08 3.3340423e-08 -2.4921207e-09 3.2115267e-08 -313.07306 0 Loop time of 12.0847 on 1 procs for 670 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 = -313.072219804 -313.073058442 -313.073058442 Force two-norm initial, final = 0.661834 5.77991e-11 Force max component initial, final = 0.436594 4.04618e-11 Final line search alpha, max atom move = 1 4.04618e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 87.33 Neigh | 0.46369 | 0.46369 | 0.46369 | 0.0 | 3.84 Comm | 0.31924 | 0.31924 | 0.31924 | 0.0 | 2.64 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.01 Other | | 0.7462 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 772381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772381 -313.03604 -313.03604 97.233179 -318.12097 206.03051 403.79 -313.03604 0 772400 -313.03671 -313.03671 7.2972266 8.3343082 5.7721772 7.7851944 -313.03671 0 772500 -313.03687 -313.03687 -14.209946 -13.769311 -22.226131 -6.6343965 -313.03687 0 772600 -313.03687 -313.03687 0.11679988 -0.19405672 0.29253516 0.2519212 -313.03687 0 772700 -313.03687 -313.03687 -0.0019825639 0.024222515 0.027013876 -0.057184083 -313.03687 0 772800 -313.03687 -313.03687 -0.0041132297 0.03803211 -0.030917496 -0.019454303 -313.03687 0 772900 -313.03687 -313.03687 -3.1777333e-05 -0.00096207462 0.00080730063 5.9441987e-05 -313.03687 0 773000 -313.03687 -313.03687 2.1118355e-06 2.0244637e-05 -8.8145087e-07 -1.302768e-05 -313.03687 0 773100 -313.03687 -313.03687 1.0749264e-08 -1.7800627e-07 2.1089187e-07 -6.3780461e-10 -313.03687 0 773200 -313.03687 -313.03687 -2.3239106e-08 -1.1703802e-08 -2.4895898e-08 -3.3117617e-08 -313.03687 0 773207 -313.03687 -313.03687 9.3680998e-08 5.1580417e-08 7.2720812e-08 1.5674176e-07 -313.03687 0 Loop time of 14.7535 on 1 procs for 826 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 = -313.036043984 -313.036874069 -313.036874069 Force two-norm initial, final = 0.678219 2.27285e-10 Force max component initial, final = 0.48989 1.90139e-10 Final line search alpha, max atom move = 1 1.90139e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.438 | 13.438 | 13.438 | 0.0 | 91.08 Neigh | 0.21208 | 0.21208 | 0.21208 | 0.0 | 1.44 Comm | 0.14526 | 0.14526 | 0.14526 | 0.0 | 0.98 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.0017574 | 0.0017574 | 0.0017574 | 0.0 | 0.01 Other | | 0.9565 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 773207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773207 -313.00772 -313.00772 74.023901 -211.89732 149.51011 284.45891 -313.00772 0 773300 -313.00821 -313.00821 0.41720308 2.8194935 -9.5698123 8.001928 -313.00821 0 773400 -313.00822 -313.00822 2.0629267 -0.14258975 -0.82961965 7.1609894 -313.00822 0 773500 -313.00822 -313.00822 -0.47481597 -1.0862009 -1.6861125 1.3478655 -313.00822 0 773600 -313.00822 -313.00822 -0.21933655 -1.6304001 -0.6009244 1.5733149 -313.00822 0 773700 -313.00822 -313.00822 -0.023008458 0.061004811 0.10919537 -0.23922555 -313.00822 0 773800 -313.00822 -313.00822 0.0018283505 0.00024197167 -0.0024421913 0.0076852712 -313.00822 0 773900 -313.00822 -313.00822 -0.00019091252 -0.00014260477 8.1897526e-05 -0.00051203031 -313.00822 0 774000 -313.00822 -313.00822 5.9018931e-09 -9.0820816e-09 2.3347358e-08 3.4404032e-09 -313.00822 0 774100 -313.00822 -313.00822 -3.0211989e-10 -2.1963601e-08 3.3048436e-09 1.7752398e-08 -313.00822 0 774157 -313.00822 -313.00822 3.0997759e-09 7.2159724e-10 4.1175486e-09 4.4601819e-09 -313.00822 0 Loop time of 17.0247 on 1 procs for 950 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 = -313.007716147 -313.008219434 -313.008219434 Force two-norm initial, final = 0.473027 8.5294e-12 Force max component initial, final = 0.34516 5.41152e-12 Final line search alpha, max atom move = 1 5.41152e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.446 | 15.446 | 15.446 | 0.0 | 90.73 Neigh | 0.28496 | 0.28496 | 0.28496 | 0.0 | 1.67 Comm | 0.3708 | 0.3708 | 0.3708 | 0.0 | 2.18 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0022147 | 0.0022147 | 0.0022147 | 0.0 | 0.01 Other | | 0.9206 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774157 -312.989 -312.989 22.037703 -145.8905 92.162539 119.84107 -312.989 0 774200 -312.98914 -312.98914 5.6697179 10.407891 9.2456017 -2.6443389 -312.98914 0 774300 -312.98915 -312.98915 0.20725478 0.35495936 0.00045683325 0.26634815 -312.98915 0 774400 -312.98915 -312.98915 0.15157975 0.36905872 0.27292605 -0.18724552 -312.98915 0 774500 -312.98915 -312.98915 0.036226936 0.06044308 -0.030521277 0.078759007 -312.98915 0 774600 -312.98915 -312.98915 0.0064275869 -0.021729389 -0.0032976704 0.04430982 -312.98915 0 774700 -312.98915 -312.98915 4.4545401e-05 0.00032795562 -0.00029287099 9.8551577e-05 -312.98915 0 774800 -312.98915 -312.98915 3.6574011e-07 1.4304846e-07 3.4331772e-06 -2.4790053e-06 -312.98915 0 774900 -312.98915 -312.98915 -6.1109231e-08 -9.0601559e-08 -2.3809693e-08 -6.8916441e-08 -312.98915 0 775000 -312.98915 -312.98915 -1.8523618e-08 -1.5080853e-08 -1.4189633e-08 -2.6300367e-08 -312.98915 0 775060 -312.98915 -312.98915 -5.2899119e-09 3.5610692e-09 -1.4469115e-08 -4.9616898e-09 -312.98915 0 Loop time of 16.0422 on 1 procs for 903 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 = -312.989004061 -312.989151029 -312.989151029 Force two-norm initial, final = 0.259272 2.03942e-11 Force max component initial, final = 0.17704 1.75576e-11 Final line search alpha, max atom move = 1 1.75576e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.62 | 14.62 | 14.62 | 0.0 | 91.13 Neigh | 0.16005 | 0.16005 | 0.16005 | 0.0 | 1.00 Comm | 0.40295 | 0.40295 | 0.40295 | 0.0 | 2.51 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.022517 | 0.022517 | 0.022517 | 0.0 | 0.14 Other | | 0.8364 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 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 : 775060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775060 -312.98117 -312.98117 22.560654 -21.63474 37.20576 52.110942 -312.98117 0 775100 -312.9812 -312.9812 1.2813047 -0.55520575 -0.51017978 4.9092995 -312.9812 0 775200 -312.9812 -312.9812 0.042851505 -0.0672568 -0.16016901 0.35598033 -312.9812 0 775300 -312.9812 -312.9812 0.049998947 0.49541264 0.096102259 -0.44151805 -312.9812 0 775400 -312.9812 -312.9812 -0.084702788 -0.063385627 -0.027096973 -0.16362576 -312.9812 0 775500 -312.9812 -312.9812 -0.0034523526 0.006783335 -0.021627002 0.0044866094 -312.9812 0 775600 -312.9812 -312.9812 -0.0011566189 -0.0013295094 -0.0015157066 -0.00062464067 -312.9812 0 775700 -312.9812 -312.9812 -5.5901933e-06 -7.5466787e-06 -6.5373285e-06 -2.6865728e-06 -312.9812 0 775800 -312.9812 -312.9812 -3.5454456e-07 -3.4299771e-07 -3.5415251e-07 -3.6648348e-07 -312.9812 0 775900 -312.9812 -312.9812 1.0952243e-08 5.5484515e-09 1.3298066e-08 1.4010211e-08 -312.9812 0 775964 -312.9812 -312.9812 3.4272577e-09 2.6431857e-09 9.4802811e-10 6.6905592e-09 -312.9812 0 Loop time of 15.0005 on 1 procs for 904 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 = -312.981170543 -312.981199708 -312.981199708 Force two-norm initial, final = 0.0849307 1.01402e-11 Force max component initial, final = 0.0632393 8.11936e-12 Final line search alpha, max atom move = 1 8.11936e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.95 | 13.95 | 13.95 | 0.0 | 92.99 Neigh | 0.071845 | 0.071845 | 0.071845 | 0.0 | 0.48 Comm | 0.18205 | 0.18205 | 0.18205 | 0.0 | 1.21 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.01 Other | | 0.7946 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 775964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775964 -312.98642 -312.98642 -21.045082 -12.326434 -18.180889 -32.627922 -312.98642 0 776000 -312.98643 -312.98643 -0.50839333 0.081562632 -1.3819386 -0.22480397 -312.98643 0 776100 -312.98643 -312.98643 0.49985494 0.16652471 1.0495592 0.28348089 -312.98643 0 776200 -312.98643 -312.98643 0.012902765 -0.072815999 0.38739222 -0.27586793 -312.98643 0 776300 -312.98643 -312.98643 0.10853803 -0.013986963 0.18694834 0.15265271 -312.98643 0 776400 -312.98643 -312.98643 0.034630409 0.028443216 0.034036675 0.041411336 -312.98643 0 776500 -312.98643 -312.98643 4.4907524e-07 -2.3006224e-06 -3.7946602e-06 7.4425083e-06 -312.98643 0 776546 -312.98643 -312.98643 1.3261639e-05 1.2031796e-05 1.1200258e-06 2.6633095e-05 -312.98643 0 Loop time of 9.6198 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.986418023 -312.986430623 -312.986430623 Force two-norm initial, final = 0.0497128 3.66283e-08 Force max component initial, final = 0.0395969 3.23213e-08 Final line search alpha, max atom move = 1 3.23213e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.882 | 8.882 | 8.882 | 0.0 | 92.33 Neigh | 0.027416 | 0.027416 | 0.027416 | 0.0 | 0.28 Comm | 0.15641 | 0.15641 | 0.15641 | 0.0 | 1.63 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.01 Other | | 0.5525 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 776546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776546 -313.0036 -313.0036 -21.943361 109.58594 -72.802858 -102.61317 -313.0036 0 776600 -313.0037 -313.0037 -0.95816725 -4.7790297 1.666508 0.23801994 -313.0037 0 776700 -313.00371 -313.00371 0.10764458 0.87352763 0.23979971 -0.79039362 -313.00371 0 776800 -313.00371 -313.00371 -0.49877524 -0.67384901 -0.30071646 -0.52176025 -313.00371 0 776900 -313.00371 -313.00371 -6.1827728e-05 0.001481354 -0.0012532008 -0.0004136364 -313.00371 0 777000 -313.00371 -313.00371 -0.011216983 -0.063896411 -0.12785548 0.15810094 -313.00371 0 777100 -313.00371 -313.00371 -0.020174246 -0.02860297 0.027954614 -0.059874382 -313.00371 0 777200 -313.00371 -313.00371 0.027351902 0.032642236 0.017811708 0.031601763 -313.00371 0 777300 -313.00371 -313.00371 -0.00042875456 -0.00071582855 -0.00087583756 0.00030540243 -313.00371 0 777400 -313.00371 -313.00371 -1.0017056e-06 -1.5403477e-06 -7.9630698e-07 -6.6846212e-07 -313.00371 0 777500 -313.00371 -313.00371 -5.0779154e-08 1.0683794e-09 -3.6803657e-08 -1.1660218e-07 -313.00371 0 777550 -313.00371 -313.00371 -3.7560777e-09 4.9029388e-10 -1.0866838e-08 -8.9168855e-10 -313.00371 0 Loop time of 16.7975 on 1 procs for 1004 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.003598871 -313.003707346 -313.003707346 Force two-norm initial, final = 0.205883 2.85801e-11 Force max component initial, final = 0.132989 1.31873e-11 Final line search alpha, max atom move = 1 1.31873e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.294 | 15.294 | 15.294 | 0.0 | 91.05 Neigh | 0.25388 | 0.25388 | 0.25388 | 0.0 | 1.51 Comm | 0.30276 | 0.30276 | 0.30276 | 0.0 | 1.80 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0022583 | 0.0022583 | 0.0022583 | 0.0 | 0.01 Other | | 0.9446 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 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 : 777550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777550 -313.03167 -313.03167 5.2462421 194.09411 -108.72435 -69.631034 -313.03167 0 777600 -313.03186 -313.03186 -3.7581919 -9.270147 -2.3949318 0.39050312 -313.03186 0 777700 -313.03186 -313.03186 -0.82807026 1.7879737 -3.979646 -0.29253849 -313.03186 0 777800 -313.03187 -313.03187 -0.68164469 -0.22015614 -3.1206511 1.2958732 -313.03187 0 777900 -313.03187 -313.03187 0.44667968 0.59867514 -1.7840651 2.525429 -313.03187 0 778000 -313.03187 -313.03187 0.032377097 0.013665388 0.0046349127 0.078830991 -313.03187 0 778089 -313.03187 -313.03187 -0.026164621 -0.026887539 -0.03996908 -0.011637245 -313.03187 0 Loop time of 8.99027 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031674154 -313.031867814 -313.031867814 Force two-norm initial, final = 0.28866 6.72655e-05 Force max component initial, final = 0.235528 4.8507e-05 Final line search alpha, max atom move = 1 4.8507e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2077 | 8.2077 | 8.2077 | 0.0 | 91.30 Neigh | 0.13693 | 0.13693 | 0.13693 | 0.0 | 1.52 Comm | 0.12263 | 0.12263 | 0.12263 | 0.0 | 1.36 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.24 Other | | 0.5012 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778089 -313.06835 -313.06835 -99.760669 182.03952 -199.83923 -281.4823 -313.06835 0 778100 -313.06877 -313.06877 67.807923 89.82446 89.162025 24.437284 -313.06877 0 778200 -313.06892 -313.06892 -2.7004223 -1.9823932 -4.1517175 -1.9671563 -313.06892 0 778300 -313.06892 -313.06892 0.13216144 1.1923211 -0.98582418 0.18998739 -313.06892 0 778400 -313.06892 -313.06892 0.26059994 0.0001707629 0.54200862 0.23962044 -313.06892 0 778500 -313.06892 -313.06892 -0.046423485 -0.031651512 -0.052140391 -0.055478552 -313.06892 0 778600 -313.06892 -313.06892 -0.050360195 -0.083197763 -0.042646767 -0.025236056 -313.06892 0 778687 -313.06892 -313.06892 0.0086137738 -0.0041019125 0.012460777 0.017482457 -313.06892 0 Loop time of 10.2222 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.068345026 -313.068922244 -313.068922244 Force two-norm initial, final = 0.481114 2.88084e-05 Force max component initial, final = 0.341573 2.12153e-05 Final line search alpha, max atom move = 1 2.12153e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2595 | 9.2595 | 9.2595 | 0.0 | 90.58 Neigh | 0.26757 | 0.26757 | 0.26757 | 0.0 | 2.62 Comm | 0.21901 | 0.21901 | 0.21901 | 0.0 | 2.14 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.21 Other | | 0.4542 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 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 : 778687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778687 -313.10986 -313.10986 -64.472462 283.28687 -231.26148 -245.44278 -313.10986 0 778700 -313.11036 -313.11036 27.367032 -7.46091 45.478563 44.083442 -313.11036 0 778800 -313.1105 -313.1105 -0.25567116 4.2398518 -2.7668789 -2.2399864 -313.1105 0 778900 -313.1105 -313.1105 0.84271936 2.3922949 0.52576565 -0.38990252 -313.1105 0 779000 -313.1105 -313.1105 0.0090206903 0.30106715 -0.34917634 0.075171261 -313.1105 0 779100 -313.1105 -313.1105 0.0020091175 -0.018188454 0.026632252 -0.0024164456 -313.1105 0 779197 -313.1105 -313.1105 -0.00016417379 0.00040109893 -0.00077269783 -0.00012092248 -313.1105 0 Loop time of 8.88928 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.109857616 -313.110504827 -313.110504827 Force two-norm initial, final = 0.542255 1.42959e-06 Force max component initial, final = 0.343715 9.37615e-07 Final line search alpha, max atom move = 1 9.37615e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7245 | 7.7245 | 7.7245 | 0.0 | 86.90 Neigh | 0.39363 | 0.39363 | 0.39363 | 0.0 | 4.43 Comm | 0.21127 | 0.21127 | 0.21127 | 0.0 | 2.38 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.01 Other | | 0.5585 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 779197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779197 -313.1511 -313.1511 -36.862584 301.05656 -258.23739 -153.40692 -313.1511 0 779200 -313.15124 -313.15124 16.865546 14.184639 164.83803 -128.42602 -313.15124 0 779300 -313.15161 -313.15161 2.2280946 3.3382057 4.7066205 -1.3605423 -313.15161 0 779400 -313.15161 -313.15161 -2.1757681 -1.082171 -3.0657045 -2.3794288 -313.15161 0 779500 -313.15161 -313.15161 0.073693314 0.097265084 0.063173665 0.060641194 -313.15161 0 779600 -313.15161 -313.15161 -0.022825594 -0.11323965 -0.0074030926 0.052165963 -313.15161 0 779665 -313.15161 -313.15161 0.007625208 0.023694077 -0.0027655167 0.0019470634 -313.15161 0 Loop time of 7.82812 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.151098558 -313.151613932 -313.151613932 Force two-norm initial, final = 0.523343 5.24363e-05 Force max component initial, final = 0.365236 2.87353e-05 Final line search alpha, max atom move = 1 2.87353e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1605 | 7.1605 | 7.1605 | 0.0 | 91.47 Neigh | 0.11503 | 0.11503 | 0.11503 | 0.0 | 1.47 Comm | 0.13927 | 0.13927 | 0.13927 | 0.0 | 1.78 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.01 Other | | 0.412 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 779665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779665 -313.18575 -313.18575 -55.616897 346.04585 -304.49384 -208.4027 -313.18575 0 779700 -313.18624 -313.18624 4.7063239 1.4976521 3.6728602 8.9484593 -313.18624 0 779800 -313.18626 -313.18626 2.9155437 2.0202615 3.5930667 3.1333028 -313.18626 0 779900 -313.18626 -313.18626 0.30689378 -0.25193838 -0.13272403 1.3053438 -313.18626 0 780000 -313.18626 -313.18626 0.026441482 -0.32235148 0.45261833 -0.050942408 -313.18626 0 780100 -313.18626 -313.18626 -0.1207931 -0.10467952 -0.07659821 -0.18110156 -313.18626 0 780200 -313.18626 -313.18626 -0.091457382 -0.020483275 -0.028514093 -0.22537478 -313.18626 0 780300 -313.18626 -313.18626 -0.05099466 0.014503173 0.014772017 -0.18225917 -313.18626 0 780375 -313.18626 -313.18626 -0.0065775254 -0.0096129871 -0.010469009 0.00034941972 -313.18626 0 Loop time of 11.8729 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.185752869 -313.186259615 -313.186259615 Force two-norm initial, final = 0.618368 2.66111e-05 Force max component initial, final = 0.419795 1.27029e-05 Final line search alpha, max atom move = 0.5 6.35147e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.774 | 10.774 | 10.774 | 0.0 | 90.74 Neigh | 0.16435 | 0.16435 | 0.16435 | 0.0 | 1.38 Comm | 0.29069 | 0.29069 | 0.29069 | 0.0 | 2.45 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.18 Other | | 0.6221 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780375 -313.2077 -313.2077 -80.435811 315.37327 -326.93576 -229.74495 -313.2077 0 780400 -313.20805 -313.20805 -50.486149 -36.934983 -74.65043 -39.873034 -313.20805 0 780500 -313.20809 -313.20809 1.0690265 -0.15132885 -3.408099 6.7665073 -313.20809 0 780600 -313.2081 -313.2081 0.81263026 1.202101 2.0395135 -0.8037237 -313.2081 0 780700 -313.2081 -313.2081 0.15404284 -0.096982885 0.14270609 0.4164053 -313.2081 0 780800 -313.2081 -313.2081 -0.040563667 0.04901469 -0.015376076 -0.15532961 -313.2081 0 780900 -313.2081 -313.2081 -1.1857546e-05 -1.1298878e-06 0.0002569533 -0.00029139605 -313.2081 0 781000 -313.2081 -313.2081 -1.6359809e-07 3.8012654e-06 -3.3834203e-06 -9.086394e-07 -313.2081 0 781023 -313.2081 -313.2081 1.6754349e-07 1.2142526e-08 1.3020642e-07 3.6028154e-07 -313.2081 0 Loop time of 10.9042 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.207698262 -313.208095608 -313.208095608 Force two-norm initial, final = 0.619751 7.54215e-10 Force max component initial, final = 0.396582 4.37049e-10 Final line search alpha, max atom move = 1 4.37049e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9354 | 9.9354 | 9.9354 | 0.0 | 91.12 Neigh | 0.18489 | 0.18489 | 0.18489 | 0.0 | 1.70 Comm | 0.19891 | 0.19891 | 0.19891 | 0.0 | 1.82 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.01 Other | | 0.5832 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 40 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 : 781023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781023 -313.2095 -313.2095 -1.4208017 336.47796 -331.34876 -9.3916046 -313.2095 0 781100 -313.20965 -313.20965 -0.086233681 -0.099927451 -0.066586152 -0.092187439 -313.20965 0 781200 -313.20965 -313.20965 -0.31521531 -0.4412122 -0.44060828 -0.063825441 -313.20965 0 781300 -313.20965 -313.20965 -0.14040469 -0.02477074 -0.23017532 -0.16626801 -313.20965 0 781400 -313.20965 -313.20965 0.1093984 -0.0073463321 0.1382948 0.19724673 -313.20965 0 781500 -313.20965 -313.20965 0.00043317904 0.00058968379 -0.0001585 0.00086835331 -313.20965 0 781600 -313.20965 -313.20965 2.4355275e-05 3.0560973e-05 1.5333085e-05 2.7171765e-05 -313.20965 0 781626 -313.20965 -313.20965 2.455592e-06 -1.641831e-06 1.007724e-05 -1.0686326e-06 -313.20965 0 Loop time of 9.97543 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.209496867 -313.209647769 -313.209647769 Force two-norm initial, final = 0.573067 1.25024e-08 Force max component initial, final = 0.408113 1.22268e-08 Final line search alpha, max atom move = 1 1.22268e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2185 | 9.2185 | 9.2185 | 0.0 | 92.41 Neigh | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.22 Comm | 0.16542 | 0.16542 | 0.16542 | 0.0 | 1.66 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.22 Other | | 0.5475 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 781626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781626 -313.18602 -313.18602 2.1916793 277.65712 -314.66912 43.587031 -313.18602 0 781700 -313.18636 -313.18636 4.5113799 10.616109 8.879715 -5.9616843 -313.18636 0 781800 -313.18639 -313.18639 3.9724043 -1.6426232 4.4144583 9.1453778 -313.18639 0 781900 -313.1864 -313.1864 -0.21637618 1.2500984 -3.6646548 1.7654278 -313.1864 0 782000 -313.1864 -313.1864 0.63023732 1.0844517 -0.74021593 1.5464762 -313.1864 0 782100 -313.1864 -313.1864 1.8321764 3.3743403 -0.16089481 2.2830837 -313.1864 0 782200 -313.1864 -313.1864 -0.060791096 0.14887948 -0.16114775 -0.17010502 -313.1864 0 782300 -313.1864 -313.1864 0.015118356 0.02241935 0.017966645 0.0049690749 -313.1864 0 782400 -313.1864 -313.1864 1.8882046e-07 -2.7556326e-05 3.7533666e-05 -9.410879e-06 -313.1864 0 782500 -313.1864 -313.1864 2.9172004e-09 2.3999941e-09 2.6620855e-09 3.6895217e-09 -313.1864 0 782550 -313.1864 -313.1864 -7.41909e-10 -7.8023295e-10 -2.1566549e-09 7.1116081e-10 -313.1864 0 Loop time of 15.821 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.186019901 -313.18640231 -313.18640231 Force two-norm initial, final = 0.514592 4.36116e-12 Force max component initial, final = 0.381661 2.61675e-12 Final line search alpha, max atom move = 1 2.61675e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.265 | 14.265 | 14.265 | 0.0 | 90.16 Neigh | 0.5088 | 0.5088 | 0.5088 | 0.0 | 3.22 Comm | 0.3111 | 0.3111 | 0.3111 | 0.0 | 1.97 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0021842 | 0.0021842 | 0.0021842 | 0.0 | 0.01 Other | | 0.7338 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 782550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782550 -313.13482 -313.13482 76.369301 215.87369 -299.86044 313.09465 -313.13482 0 782600 -313.13572 -313.13572 -1.6812191 -2.2680006 -0.86867492 -1.9069818 -313.13572 0 782700 -313.13574 -313.13574 -0.21587551 0.19905123 -0.3131005 -0.53357727 -313.13574 0 782800 -313.13574 -313.13574 -0.09038782 -0.48088579 0.80565684 -0.59593451 -313.13574 0 782900 -313.13574 -313.13574 0.015031299 0.045259816 0.018947371 -0.019113289 -313.13574 0 783000 -313.13574 -313.13574 0.0048037558 0.0052491232 0.0043889729 0.0047731715 -313.13574 0 783100 -313.13574 -313.13574 9.6001795e-07 2.5524368e-05 -6.4850344e-06 -1.6159279e-05 -313.13574 0 783200 -313.13574 -313.13574 1.8682871e-07 2.6918655e-07 6.3979299e-08 2.2732028e-07 -313.13574 0 783262 -313.13574 -313.13574 1.4917168e-08 3.3470396e-08 1.5007112e-08 -3.7260058e-09 -313.13574 0 Loop time of 12.0028 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.13482069 -313.135744418 -313.135744418 Force two-norm initial, final = 0.5988 4.76872e-11 Force max component initial, final = 0.379772 4.05948e-11 Final line search alpha, max atom move = 1 4.05948e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 90.48 Neigh | 0.2902 | 0.2902 | 0.2902 | 0.0 | 2.42 Comm | 0.25538 | 0.25538 | 0.25538 | 0.0 | 2.13 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.01 Other | | 0.595 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 Neighbor list builds = 44 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 : 783262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783262 -313.05526 -313.05526 152.53374 127.33044 -259.68953 589.9603 -313.05526 0 783300 -313.05747 -313.05747 -40.306887 -83.746424 -104.84682 67.672582 -313.05747 0 783400 -313.05761 -313.05761 -4.6156198 -2.8181892 -4.2616821 -6.7669879 -313.05761 0 783500 -313.05762 -313.05762 -1.3600624 0.85807646 -2.4548192 -2.4834444 -313.05762 0 783600 -313.05762 -313.05762 0.8213352 1.4389158 -0.71536055 1.7404503 -313.05762 0 783700 -313.05762 -313.05762 0.14066219 0.13435159 0.19367859 0.093956381 -313.05762 0 783800 -313.05762 -313.05762 -0.15708589 -0.099912795 -0.1941229 -0.17722197 -313.05762 0 783900 -313.05762 -313.05762 0.0012190175 0.0095925275 -0.00081750797 -0.005117967 -313.05762 0 784000 -313.05762 -313.05762 -0.0012578856 -0.0012654454 -0.0012632564 -0.0012449551 -313.05762 0 784100 -313.05762 -313.05762 -1.9356718e-08 -2.6153415e-08 1.7786068e-07 -2.0977742e-07 -313.05762 0 784185 -313.05762 -313.05762 -2.0932051e-08 -1.0468007e-08 -3.5558946e-08 -1.6769199e-08 -313.05762 0 Loop time of 15.6249 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.055255232 -313.057617084 -313.057617084 Force two-norm initial, final = 0.817871 5.26837e-11 Force max component initial, final = 0.715673 4.31549e-11 Final line search alpha, max atom move = 1 4.31549e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.113 | 14.113 | 14.113 | 0.0 | 90.32 Neigh | 0.32871 | 0.32871 | 0.32871 | 0.0 | 2.10 Comm | 0.34565 | 0.34565 | 0.34565 | 0.0 | 2.21 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0021873 | 0.0021873 | 0.0021873 | 0.0 | 0.01 Other | | 0.8354 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 Neighbor list builds = 75 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 : 784185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784185 -312.95287 -312.95287 181.89529 55.486668 -193.79311 683.9923 -312.95287 0 784200 -312.9559 -312.9559 151.96725 364.94837 21.333063 69.620323 -312.9559 0 784300 -312.9565 -312.9565 3.0200118 4.0407368 1.2058673 3.8134312 -312.9565 0 784400 -312.95651 -312.95651 -0.28483837 -0.042932264 1.0703024 -1.8818852 -312.95651 0 784500 -312.95651 -312.95651 0.39631318 -0.031411342 -1.0710161 2.2913669 -312.95651 0 784600 -312.95651 -312.95651 -0.044904179 -0.10409112 -0.11151501 0.080893587 -312.95651 0 784700 -312.95651 -312.95651 0.0993225 0.24315125 0.40451014 -0.34969389 -312.95651 0 784800 -312.95651 -312.95651 -0.00014559257 4.4731487e-05 0.00029748817 -0.00077899739 -312.95651 0 784817 -312.95651 -312.95651 0.00076516821 0.0045546017 0.0025560506 -0.0048151477 -312.95651 0 Loop time of 10.7869 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.952865661 -312.956507069 -312.956507069 Force two-norm initial, final = 0.897831 8.66596e-06 Force max component initial, final = 0.829911 5.84154e-06 Final line search alpha, max atom move = 1 5.84154e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7811 | 9.7811 | 9.7811 | 0.0 | 90.68 Neigh | 0.21691 | 0.21691 | 0.21691 | 0.0 | 2.01 Comm | 0.17156 | 0.17156 | 0.17156 | 0.0 | 1.59 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.01 Other | | 0.6155 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 Neighbor list builds = 68 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 : 784817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784817 -312.83294 -312.83294 205.3394 -26.123679 -194.32808 836.46997 -312.83294 0 784900 -312.83796 -312.83796 50.983025 46.049287 12.29835 94.601439 -312.83796 0 785000 -312.83801 -312.83801 1.0634951 -0.30856571 0.7602212 2.7388298 -312.83801 0 785100 -312.83801 -312.83801 1.7275339 0.91329221 2.5848059 1.6845036 -312.83801 0 785200 -312.83801 -312.83801 -0.0066362768 -0.0088673407 -0.0086306365 -0.0024108534 -312.83801 0 785300 -312.83801 -312.83801 -6.2813029e-05 -0.00010077875 2.7732662e-05 -0.000115393 -312.83801 0 785319 -312.83801 -312.83801 1.818488e-05 2.2053871e-05 1.624845e-05 1.6252318e-05 -312.83801 0 Loop time of 8.76163 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.832935083 -312.838007277 -312.838007277 Force two-norm initial, final = 1.08071 6.2883e-08 Force max component initial, final = 1.01519 2.67761e-08 Final line search alpha, max atom move = 1 2.67761e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7543 | 7.7543 | 7.7543 | 0.0 | 88.50 Neigh | 0.42083 | 0.42083 | 0.42083 | 0.0 | 4.80 Comm | 0.24803 | 0.24803 | 0.24803 | 0.0 | 2.83 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.24 Other | | 0.3168 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785319 -312.70215 -312.70215 195.12117 -143.60632 -168.03977 897.00961 -312.70215 0 785400 -312.70789 -312.70789 -2.7160794 -9.9897374 -1.8726959 3.7141953 -312.70789 0 785500 -312.70797 -312.70797 5.9459756 5.590128 7.2803925 4.9674063 -312.70797 0 785600 -312.70797 -312.70797 0.29186042 -0.86703309 0.28724384 1.4553705 -312.70797 0 785700 -312.70797 -312.70797 -0.35072365 -0.15597981 -0.77133473 -0.12485642 -312.70797 0 785800 -312.70797 -312.70797 -0.22960489 -0.12837147 -0.0064711538 -0.55397204 -312.70797 0 785900 -312.70797 -312.70797 0.13276721 0.15399988 0.13244479 0.11185696 -312.70797 0 786000 -312.70797 -312.70797 -0.044400123 -0.067974461 -0.031648995 -0.033576913 -312.70797 0 786100 -312.70797 -312.70797 0.016838385 0.0061731582 0.024462237 0.019879759 -312.70797 0 786114 -312.70797 -312.70797 0.00045280802 0.00048247886 0.00038652098 0.00048942422 -312.70797 0 Loop time of 13.6612 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.702149521 -312.70797156 -312.70797156 Force two-norm initial, final = 1.16364 1.42002e-06 Force max component initial, final = 1.08898 5.94029e-07 Final line search alpha, max atom move = 1 5.94029e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.148 | 12.148 | 12.148 | 0.0 | 88.93 Neigh | 0.45292 | 0.45292 | 0.45292 | 0.0 | 3.32 Comm | 0.4061 | 0.4061 | 0.4061 | 0.0 | 2.97 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.15 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.01 Other | | 0.6314 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 Neighbor list builds = 105 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 : 786114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786114 -312.5665 -312.5665 177.58622 -240.22191 -141.95903 914.93962 -312.5665 0 786200 -312.57237 -312.57237 25.215978 20.870197 34.89625 19.881487 -312.57237 0 786300 -312.57253 -312.57253 -0.43014129 -3.7612531 0.91676724 1.554062 -312.57253 0 786400 -312.57253 -312.57253 2.1446711 1.4690572 0.80932889 4.1556272 -312.57253 0 786500 -312.57253 -312.57253 -0.80153581 -0.28549304 -1.438304 -0.68081036 -312.57253 0 786600 -312.57253 -312.57253 -0.076086561 -0.13073231 -0.21516104 0.11763367 -312.57253 0 786678 -312.57253 -312.57253 -0.00065716564 -0.0074536473 0.0061597296 -0.00067757916 -312.57253 0 Loop time of 9.95684 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.566503307 -312.572529338 -312.572529338 Force two-norm initial, final = 1.20494 2.03537e-05 Force max component initial, final = 1.11107 9.05607e-06 Final line search alpha, max atom move = 1 9.05607e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6505 | 8.6505 | 8.6505 | 0.0 | 86.88 Neigh | 0.62301 | 0.62301 | 0.62301 | 0.0 | 6.26 Comm | 0.19662 | 0.19662 | 0.19662 | 0.0 | 1.97 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.017609 | 0.017609 | 0.017609 | 0.0 | 0.18 Other | | 0.4689 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 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 : 786678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786678 -312.43192 -312.43192 179.20413 -273.03196 -110.20542 920.84979 -312.43192 0 786700 -312.43711 -312.43711 2.9671101 -1.3475915 9.6750338 0.57388802 -312.43711 0 786800 -312.4378 -312.4378 -1.7035489 -0.29841249 -3.2066786 -1.6055555 -312.4378 0 786900 -312.43781 -312.43781 -0.50909252 2.9730578 -4.3622704 -0.13806491 -312.43781 0 787000 -312.43781 -312.43781 1.7814911 1.7745968 1.2354098 2.3344667 -312.43781 0 787100 -312.43781 -312.43781 -0.00063057012 -0.0013126128 0.00043488434 -0.0010139819 -312.43781 0 787200 -312.43781 -312.43781 -0.00061960184 -0.0015098506 -0.00024514555 -0.00010380933 -312.43781 0 787300 -312.43781 -312.43781 1.0385555e-06 1.6803363e-05 -8.2101829e-07 -1.2866678e-05 -312.43781 0 787309 -312.43781 -312.43781 2.3231474e-07 -1.204656e-06 7.5883502e-07 1.1427652e-06 -312.43781 0 Loop time of 10.813 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.431915111 -312.437811017 -312.437811017 Force two-norm initial, final = 1.21665 3.3023e-09 Force max component initial, final = 1.11855 1.46407e-09 Final line search alpha, max atom move = 1 1.46407e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4229 | 9.4229 | 9.4229 | 0.0 | 87.14 Neigh | 0.37818 | 0.37818 | 0.37818 | 0.0 | 3.50 Comm | 0.37581 | 0.37581 | 0.37581 | 0.0 | 3.48 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.01 Other | | 0.6344 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 787309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787309 -312.42712 -312.42712 13.616801 -2.0279828 -27.468111 70.346498 -312.42712 0 787400 -312.42715 -312.42715 -0.013776988 -0.31025197 -0.26084092 0.52976192 -312.42715 0 787500 -312.42715 -312.42715 -0.18773172 0.039950379 -0.33324157 -0.26990397 -312.42715 0 787600 -312.42715 -312.42715 0.00056258812 0.0014916735 -0.00086222015 0.001058311 -312.42715 0 787628 -312.42715 -312.42715 -0.00059511596 -0.00092812032 -0.00035112175 -0.00050610583 -312.42715 0 Loop time of 5.29065 on 1 procs for 319 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.4271161 -312.427152305 -312.427152305 Force two-norm initial, final = 0.0950251 1.5763e-06 Force max component initial, final = 0.0854743 1.12774e-06 Final line search alpha, max atom move = 1 1.12774e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8858 | 4.8858 | 4.8858 | 0.0 | 92.35 Neigh | 0.071505 | 0.071505 | 0.071505 | 0.0 | 1.35 Comm | 0.057976 | 0.057976 | 0.057976 | 0.0 | 1.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.01 Other | | 0.2746 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787628 -312.29218 -312.29218 174.79396 -282.84158 -88.041052 895.26451 -312.29218 0 787700 -312.29751 -312.29751 -14.476875 -12.639801 -25.128068 -5.6627554 -312.29751 0 787800 -312.29757 -312.29757 -1.7355687 -3.9811063 -0.14992504 -1.0756748 -312.29757 0 787900 -312.29757 -312.29757 0.25341311 0.071725749 -0.41750049 1.1060141 -312.29757 0 788000 -312.29757 -312.29757 -0.082354444 -0.13179785 -0.11991812 0.0046526443 -312.29757 0 788100 -312.29757 -312.29757 0.020635281 -0.0015196229 0.038116899 0.025308568 -312.29757 0 788200 -312.29757 -312.29757 0.00043363713 0.0014244678 0.00011407097 -0.00023762739 -312.29757 0 788222 -312.29757 -312.29757 -0.00066297421 -0.0011588919 -0.00023976438 -0.00059026635 -312.29757 0 Loop time of 10.2017 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.292175782 -312.297568013 -312.297568013 Force two-norm initial, final = 1.18572 1.6696e-06 Force max component initial, final = 1.08781 1.40888e-06 Final line search alpha, max atom move = 1 1.40888e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.131 | 9.131 | 9.131 | 0.0 | 89.50 Neigh | 0.29947 | 0.29947 | 0.29947 | 0.0 | 2.94 Comm | 0.12948 | 0.12948 | 0.12948 | 0.0 | 1.27 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.01 Other | | 0.6401 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 788222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788222 -312.17482 -312.17482 201.31337 -221.7776 -64.794769 890.51247 -312.17482 0 788300 -312.17979 -312.17979 -7.5470405 -13.56305 -34.531707 25.453635 -312.17979 0 788400 -312.1799 -312.1799 -1.6339619 -2.8784068 1.2670163 -3.2904951 -312.1799 0 788500 -312.17991 -312.17991 -0.7375904 2.1918237 -2.2622181 -2.1423768 -312.17991 0 788600 -312.17991 -312.17991 0.037667877 -0.28391099 0.37540734 0.021507278 -312.17991 0 788700 -312.17991 -312.17991 0.22725569 0.14503337 0.32131314 0.21542056 -312.17991 0 788800 -312.17991 -312.17991 -0.20565098 -0.24162534 -0.15704978 -0.21827782 -312.17991 0 788900 -312.17991 -312.17991 0.11562545 -0.12192324 0.22125942 0.24754016 -312.17991 0 789000 -312.17991 -312.17991 0.0039434876 0.00057853036 0.010512604 0.00073932867 -312.17991 0 789053 -312.17991 -312.17991 -0.0016778342 -0.0018891029 -0.00088801292 -0.0022563869 -312.17991 0 Loop time of 14.2617 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.174820503 -312.179909938 -312.179909938 Force two-norm initial, final = 1.15284 5.25977e-06 Force max component initial, final = 1.08235 2.74212e-06 Final line search alpha, max atom move = 1 2.74212e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.6 | 12.6 | 12.6 | 0.0 | 88.35 Neigh | 0.54905 | 0.54905 | 0.54905 | 0.0 | 3.85 Comm | 0.20893 | 0.20893 | 0.20893 | 0.0 | 1.46 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.01 Other | | 0.9016 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789053 -312.07417 -312.07417 193.52867 -187.12903 9.7857014 757.92934 -312.07417 0 789100 -312.07786 -312.07786 57.518485 127.14353 29.855754 15.556174 -312.07786 0 789200 -312.07802 -312.07802 -1.3217796 -0.041025786 -2.8352499 -1.089063 -312.07802 0 789300 -312.07803 -312.07803 0.14852426 0.13284691 0.21818744 0.094538429 -312.07803 0 789400 -312.07803 -312.07803 0.15631175 0.37113934 0.27362588 -0.17582996 -312.07803 0 789500 -312.07803 -312.07803 -0.0003203198 -0.0051985433 -0.0030671284 0.0073047123 -312.07803 0 789600 -312.07803 -312.07803 -2.2622247e-06 9.1712897e-05 6.4463392e-05 -0.00016296296 -312.07803 0 789700 -312.07803 -312.07803 -3.2509717e-07 2.2946214e-08 2.7580592e-06 -3.7562969e-06 -312.07803 0 789800 -312.07803 -312.07803 -1.9581512e-10 1.0009772e-09 -1.442808e-09 -1.4561457e-10 -312.07803 0 789900 -312.07803 -312.07803 -5.2809242e-09 -1.1528987e-08 -1.1466313e-09 -3.1671541e-09 -312.07803 0 789922 -312.07803 -312.07803 -1.8422482e-09 -1.5502896e-09 -5.7065881e-09 1.7301333e-09 -312.07803 0 Loop time of 14.6116 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.074174673 -312.078028996 -312.078028996 Force two-norm initial, final = 0.980777 8.04223e-12 Force max component initial, final = 0.921547 6.94051e-12 Final line search alpha, max atom move = 1 6.94051e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 89.91 Neigh | 0.33726 | 0.33726 | 0.33726 | 0.0 | 2.31 Comm | 0.30494 | 0.30494 | 0.30494 | 0.0 | 2.09 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.01 Other | | 0.8294 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 789922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789922 -311.99171 -311.99171 141.5935 -197.70247 21.462123 601.02085 -311.99171 0 790000 -311.99401 -311.99401 -5.685772 17.019389 -44.233278 10.156573 -311.99401 0 790100 -311.99407 -311.99407 0.52266132 2.4886196 1.1976334 -2.1182691 -311.99407 0 790200 -311.99407 -311.99407 -0.20631071 -0.38579811 -0.57941868 0.34628465 -311.99407 0 790300 -311.99407 -311.99407 0.0084863113 -0.01449997 -0.18974626 0.22970516 -311.99407 0 790400 -311.99407 -311.99407 -0.059377579 -0.094298272 -0.098872104 0.01503764 -311.99407 0 790500 -311.99407 -311.99407 -0.0047735176 0.0049166832 -0.0045229831 -0.014714253 -311.99407 0 790600 -311.99407 -311.99407 0.0011239547 0.0015092058 0.00093051888 0.00093213957 -311.99407 0 790700 -311.99407 -311.99407 3.3277535e-08 -7.8132498e-07 1.0003534e-06 -1.1919584e-07 -311.99407 0 790743 -311.99407 -311.99407 4.9088325e-08 -7.0138376e-08 1.6416771e-07 5.3235641e-08 -311.99407 0 Loop time of 13.9365 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.991714791 -311.994073774 -311.994073774 Force two-norm initial, final = 0.795897 2.28089e-10 Force max component initial, final = 0.731039 1.99711e-10 Final line search alpha, max atom move = 1 1.99711e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.523 | 12.523 | 12.523 | 0.0 | 89.86 Neigh | 0.4554 | 0.4554 | 0.4554 | 0.0 | 3.27 Comm | 0.23102 | 0.23102 | 0.23102 | 0.0 | 1.66 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.01 Other | | 0.7246 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 790743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790743 -311.92637 -311.92637 118.45201 -118.12277 0.41116098 473.06763 -311.92637 0 790800 -311.92785 -311.92785 -5.7209543 0.24869769 -43.883555 26.471995 -311.92785 0 790900 -311.92788 -311.92788 -0.77889051 -0.98412003 -1.3016308 -0.050920667 -311.92788 0 791000 -311.92788 -311.92788 -0.029192683 -0.030906583 -0.21859207 0.16192061 -311.92788 0 791100 -311.92788 -311.92788 0.0007371971 -0.049577168 0.11211469 -0.060325936 -311.92788 0 791200 -311.92788 -311.92788 -0.0034406927 -0.0034569833 -0.0013468131 -0.0055182817 -311.92788 0 791300 -311.92788 -311.92788 -0.00022701657 -0.00078426628 -0.00039456917 0.00049778574 -311.92788 0 791315 -311.92788 -311.92788 0.00026323208 0.0016506311 0.00014241813 -0.001003353 -311.92788 0 Loop time of 9.60891 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.926373554 -311.92788311 -311.92788311 Force two-norm initial, final = 0.613521 8.10107e-06 Force max component initial, final = 0.575545 2.00885e-06 Final line search alpha, max atom move = 1 2.00885e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6712 | 8.6712 | 8.6712 | 0.0 | 90.24 Neigh | 0.25601 | 0.25601 | 0.25601 | 0.0 | 2.66 Comm | 0.2478 | 0.2478 | 0.2478 | 0.0 | 2.58 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.01 Other | | 0.4324 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 791315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791315 -311.88161 -311.88161 116.32014 -3.3472653 10.200432 342.10724 -311.88161 0 791400 -311.88244 -311.88244 -1.2281017 -0.84508323 -2.2847036 -0.5545183 -311.88244 0 791500 -311.88245 -311.88245 0.11603087 -0.90654626 -0.22570622 1.4803451 -311.88245 0 791600 -311.88245 -311.88245 -0.14235952 -0.70491549 0.06771174 0.2101252 -311.88245 0 791700 -311.88245 -311.88245 0.066838775 0.55776433 0.080973172 -0.43822118 -311.88245 0 791800 -311.88245 -311.88245 0.00089355075 -0.0043751112 -0.015425492 0.022481256 -311.88245 0 791842 -311.88245 -311.88245 0.0034217289 0.0053091712 0.0016625817 0.0032934337 -311.88245 0 Loop time of 8.94609 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.88161131 -311.882454185 -311.882454185 Force two-norm initial, final = 0.431538 9.44809e-06 Force max component initial, final = 0.416315 6.46228e-06 Final line search alpha, max atom move = 1 6.46228e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8683 | 7.8683 | 7.8683 | 0.0 | 87.95 Neigh | 0.36036 | 0.36036 | 0.36036 | 0.0 | 4.03 Comm | 0.18909 | 0.18909 | 0.18909 | 0.0 | 2.11 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.01 Other | | 0.5271 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791842 -311.85707 -311.85707 34.819073 -89.496609 15.50382 178.45001 -311.85707 0 791900 -311.85727 -311.85727 1.2746592 1.9727923 2.8309128 -0.97972751 -311.85727 0 792000 -311.85728 -311.85728 0.29840012 0.059505555 0.44260242 0.39309238 -311.85728 0 792100 -311.85728 -311.85728 0.26944838 -0.13758584 0.49226789 0.45366309 -311.85728 0 792200 -311.85728 -311.85728 -0.54150131 -1.4195919 -1.1155367 0.91062473 -311.85728 0 792300 -311.85728 -311.85728 -0.024043413 -0.093197754 0.055327736 -0.034260221 -311.85728 0 792400 -311.85728 -311.85728 -0.082112035 -0.10565596 -0.092300308 -0.048379836 -311.85728 0 792500 -311.85728 -311.85728 -0.0043851153 0.13549568 0.025471291 -0.17412232 -311.85728 0 792600 -311.85728 -311.85728 -0.0029253692 -0.0035994051 -0.0028763124 -0.00230039 -311.85728 0 792700 -311.85728 -311.85728 -9.249483e-06 -0.00024126186 0.00014842907 6.5084337e-05 -311.85728 0 792800 -311.85728 -311.85728 -6.2095975e-09 5.5546211e-08 5.5634296e-08 -1.298093e-07 -311.85728 0 792900 -311.85728 -311.85728 -8.5737606e-09 -2.7578547e-09 1.1323844e-08 -3.4287271e-08 -311.85728 0 792965 -311.85728 -311.85728 1.651535e-09 2.0501864e-09 1.2087191e-09 1.6956995e-09 -311.85728 0 Loop time of 18.5295 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.857065751 -311.857278201 -311.857278201 Force two-norm initial, final = 0.250729 4.29756e-12 Force max component initial, final = 0.217207 2.49579e-12 Final line search alpha, max atom move = 1 2.49579e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.935 | 16.935 | 16.935 | 0.0 | 91.39 Neigh | 0.21218 | 0.21218 | 0.21218 | 0.0 | 1.15 Comm | 0.35653 | 0.35653 | 0.35653 | 0.0 | 1.92 Output | 0.020788 | 0.020788 | 0.020788 | 0.0 | 0.11 Modify | 0.0022881 | 0.0022881 | 0.0022881 | 0.0 | 0.01 Other | | 1.003 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792965 -311.8532 -311.8532 -21.10029 -78.180121 19.864982 -4.9857317 -311.8532 0 793000 -311.85322 -311.85322 -0.64428397 -2.3249721 -0.31519723 0.70731747 -311.85322 0 793100 -311.85322 -311.85322 -2.3661878 -0.64165177 -4.8858892 -1.5710226 -311.85322 0 793200 -311.85323 -311.85323 2.2149163 4.253153 2.0980512 0.29354476 -311.85323 0 793300 -311.85323 -311.85323 -0.29037184 -0.48503456 -0.26728105 -0.1187999 -311.85323 0 793400 -311.85323 -311.85323 0.018725753 -0.031580554 0.033153234 0.05460458 -311.85323 0 793500 -311.85323 -311.85323 6.0195409e-06 -9.070722e-06 -1.4858092e-05 4.1987437e-05 -311.85323 0 793501 -311.85323 -311.85323 -0.0010027561 0.00049593221 -0.0023005599 -0.0012036407 -311.85323 0 Loop time of 8.82311 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.853195559 -311.853226378 -311.853226378 Force two-norm initial, final = 0.100028 3.22582e-06 Force max component initial, final = 0.0951662 2.80022e-06 Final line search alpha, max atom move = 1 2.80022e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0009 | 8.0009 | 8.0009 | 0.0 | 90.68 Neigh | 0.06518 | 0.06518 | 0.06518 | 0.0 | 0.74 Comm | 0.14601 | 0.14601 | 0.14601 | 0.0 | 1.65 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.01 Other | | 0.6097 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793501 -311.87088 -311.87088 -24.523527 22.780376 26.902013 -123.25297 -311.87088 0 793600 -311.87098 -311.87098 3.217585 6.3908189 1.786863 1.4750731 -311.87098 0 793700 -311.87098 -311.87098 0.059038053 -0.58037207 -0.55377585 1.3112621 -311.87098 0 793800 -311.87098 -311.87098 0.052219277 0.54317611 0.90064243 -1.2871607 -311.87098 0 793900 -311.87098 -311.87098 0.00047747741 0.00363897 -0.0036378148 0.001431277 -311.87098 0 794000 -311.87098 -311.87098 0.00011509729 -4.1205221e-05 9.0703126e-05 0.00029579396 -311.87098 0 794100 -311.87098 -311.87098 2.7519197e-07 3.9677303e-07 1.558654e-07 2.7293748e-07 -311.87098 0 794200 -311.87098 -311.87098 -1.7531523e-09 1.1869575e-08 6.797097e-09 -2.3926129e-08 -311.87098 0 794299 -311.87098 -311.87098 1.4626011e-09 4.0404043e-09 8.5659494e-10 -5.0919609e-10 -311.87098 0 Loop time of 13.1166 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.870879118 -311.870978632 -311.870978632 Force two-norm initial, final = 0.161176 6.8707e-12 Force max component initial, final = 0.150028 4.91786e-12 Final line search alpha, max atom move = 1 4.91786e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.167 | 12.167 | 12.167 | 0.0 | 92.76 Neigh | 0.14093 | 0.14093 | 0.14093 | 0.0 | 1.07 Comm | 0.19662 | 0.19662 | 0.19662 | 0.0 | 1.50 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.17 Other | | 0.5898 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 794299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794299 -311.90841 -311.90841 -37.44081 87.367437 36.912414 -236.60228 -311.90841 0 794300 -311.90844 -311.90844 26.690047 29.436559 16.167314 34.466268 -311.90844 0 794400 -311.90883 -311.90883 -4.4543927 -10.288474 -2.0710304 -1.0036738 -311.90883 0 794500 -311.90884 -311.90884 -0.40431192 -0.1611962 -0.37786474 -0.67387481 -311.90884 0 794600 -311.90884 -311.90884 -1.3711434 -1.7905787 -0.56012005 -1.7627316 -311.90884 0 794700 -311.90884 -311.90884 0.026368267 0.063747859 0.044833855 -0.029476912 -311.90884 0 794800 -311.90884 -311.90884 -0.055037465 -0.07734244 -0.038221593 -0.049548363 -311.90884 0 794900 -311.90884 -311.90884 0.014271839 -0.040616919 0.0076650283 0.075767409 -311.90884 0 795000 -311.90884 -311.90884 0.0078954964 0.02184473 0.02603417 -0.024192411 -311.90884 0 795100 -311.90884 -311.90884 1.6929566e-06 2.3210422e-05 -2.8188952e-05 1.00574e-05 -311.90884 0 795200 -311.90884 -311.90884 1.5910206e-09 7.4966565e-09 9.5576952e-11 -2.8191716e-09 -311.90884 0 795228 -311.90884 -311.90884 2.0224823e-08 3.8410432e-08 1.2160874e-08 1.0103162e-08 -311.90884 0 Loop time of 15.446 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.908411013 -311.908844802 -311.908844802 Force two-norm initial, final = 0.321989 1.0293e-10 Force max component initial, final = 0.287987 4.67465e-11 Final line search alpha, max atom move = 1 4.67465e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.084 | 14.084 | 14.084 | 0.0 | 91.18 Neigh | 0.32467 | 0.32467 | 0.32467 | 0.0 | 2.10 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.83 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.14 Other | | 0.8867 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 64 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 : 795228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795228 -311.96671 -311.96671 -119.39571 14.070898 17.248743 -389.50677 -311.96671 0 795300 -311.96772 -311.96772 1.5387398 10.27347 10.668315 -16.325566 -311.96772 0 795400 -311.96778 -311.96778 -0.018903561 -0.030336522 0.55677255 -0.58314671 -311.96778 0 795500 -311.96778 -311.96778 0.13970593 1.5416962 -0.5698977 -0.55268075 -311.96778 0 795600 -311.96778 -311.96778 -0.00012496336 -0.0030754118 0.0040516492 -0.0013511274 -311.96778 0 795624 -311.96778 -311.96778 -0.00010765202 -0.030042751 0.033530218 -0.0038104231 -311.96778 0 Loop time of 7.52232 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.966705446 -311.967784707 -311.967784707 Force two-norm initial, final = 0.49379 5.60307e-05 Force max component initial, final = 0.474063 4.08013e-05 Final line search alpha, max atom move = 1 4.08013e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9761 | 5.9761 | 5.9761 | 0.0 | 79.44 Neigh | 0.93194 | 0.93194 | 0.93194 | 0.0 | 12.39 Comm | 0.25271 | 0.25271 | 0.25271 | 0.0 | 3.36 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.02114 | 0.02114 | 0.02114 | 0.0 | 0.28 Other | | 0.3403 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 190 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 : 795624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795624 -312.04377 -312.04377 -76.112042 188.73572 73.251268 -490.32311 -312.04377 0 795700 -312.04548 -312.04548 -21.327268 -33.83366 -5.3461764 -24.801968 -312.04548 0 795800 -312.04553 -312.04553 1.59179 0.046417237 2.8255567 1.9033961 -312.04553 0 795900 -312.04554 -312.04554 -0.46475386 0.43187818 -0.8021113 -1.0240285 -312.04554 0 796000 -312.04554 -312.04554 0.083286553 0.094647149 0.16847207 -0.013259564 -312.04554 0 796100 -312.04554 -312.04554 0.019491194 0.14536978 0.083366436 -0.17026263 -312.04554 0 796200 -312.04554 -312.04554 -0.058560185 -0.07366075 -0.040285473 -0.061734333 -312.04554 0 796300 -312.04554 -312.04554 0.0029144054 -0.010451868 -0.018452923 0.037648007 -312.04554 0 796400 -312.04554 -312.04554 0.00042219539 0.00050459352 0.00075558363 6.4090128e-06 -312.04554 0 796500 -312.04554 -312.04554 8.5095975e-08 3.3554098e-07 -1.2552689e-07 4.5273835e-08 -312.04554 0 796561 -312.04554 -312.04554 7.2504425e-08 8.3488452e-08 5.5546566e-08 7.8478256e-08 -312.04554 0 Loop time of 15.6367 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 = -312.0437672 -312.045535328 -312.045535328 Force two-norm initial, final = 0.667548 2.02792e-10 Force max component initial, final = 0.596645 1.0156e-10 Final line search alpha, max atom move = 1 1.0156e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.076 | 14.076 | 14.076 | 0.0 | 90.02 Neigh | 0.37361 | 0.37361 | 0.37361 | 0.0 | 2.39 Comm | 0.24673 | 0.24673 | 0.24673 | 0.0 | 1.58 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.001894 | 0.001894 | 0.001894 | 0.0 | 0.01 Other | | 0.9384 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 796561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796561 -312.13791 -312.13791 -150.77858 193.60681 -28.055519 -617.88702 -312.13791 0 796600 -312.14047 -312.14047 -38.551778 -11.503148 -74.180869 -29.971316 -312.14047 0 796700 -312.14071 -312.14071 2.4802493 10.020526 -10.746112 8.1663335 -312.14071 0 796800 -312.14072 -312.14072 -1.6733534 -1.3971081 -0.72569557 -2.8972565 -312.14072 0 796900 -312.14072 -312.14072 -0.21364699 -0.31781748 -0.35576568 0.032642183 -312.14072 0 797000 -312.14072 -312.14072 -0.078890764 -0.052717777 0.13106542 -0.31501994 -312.14072 0 797100 -312.14072 -312.14072 0.16694299 -0.028466089 0.21872812 0.31056695 -312.14072 0 797200 -312.14072 -312.14072 -0.0016150171 0.036914126 -0.1351142 0.093355027 -312.14072 0 797300 -312.14072 -312.14072 -0.0076403482 -0.010624935 -0.017666278 0.0053701685 -312.14072 0 797335 -312.14072 -312.14072 0.00014974418 0.0033563062 -0.0039968377 0.001089764 -312.14072 0 Loop time of 13.2428 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.137913328 -312.140718008 -312.140718008 Force two-norm initial, final = 0.816952 6.50706e-06 Force max component initial, final = 0.751725 4.86179e-06 Final line search alpha, max atom move = 1 4.86179e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.789 | 11.789 | 11.789 | 0.0 | 89.03 Neigh | 0.50416 | 0.50416 | 0.50416 | 0.0 | 3.81 Comm | 0.3597 | 0.3597 | 0.3597 | 0.0 | 2.72 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.01 Other | | 0.5876 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 797335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797335 -312.24718 -312.24718 -141.24212 245.62756 54.688924 -724.04284 -312.24718 0 797400 -312.25078 -312.25078 -21.546708 -43.739428 -40.387234 19.486538 -312.25078 0 797500 -312.25093 -312.25093 -6.2824194 3.323789 -9.1215431 -13.049504 -312.25093 0 797600 -312.25094 -312.25094 0.19362686 0.18544779 0.24087332 0.15455947 -312.25094 0 797700 -312.25094 -312.25094 0.036866629 0.058344574 0.0037419474 0.048513365 -312.25094 0 797800 -312.25094 -312.25094 0.00042507422 0.0033078097 0.0025239425 -0.0045565295 -312.25094 0 797810 -312.25094 -312.25094 0.0010612048 0.00072559056 0.0012267382 0.0012312856 -312.25094 0 Loop time of 8.34005 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.247176107 -312.250938027 -312.250938027 Force two-norm initial, final = 0.96347 3.24222e-06 Force max component initial, final = 0.880642 1.4978e-06 Final line search alpha, max atom move = 1 1.4978e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3217 | 7.3217 | 7.3217 | 0.0 | 87.79 Neigh | 0.4873 | 0.4873 | 0.4873 | 0.0 | 5.84 Comm | 0.19451 | 0.19451 | 0.19451 | 0.0 | 2.33 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.01 Other | | 0.3354 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797810 -312.36825 -312.36825 -153.4864 257.57957 74.443994 -792.48275 -312.36825 0 797900 -312.37279 -312.37279 12.633258 18.999762 -2.3667227 21.266735 -312.37279 0 798000 -312.37288 -312.37288 -1.8640077 7.3379904 -7.9970148 -4.9329985 -312.37288 0 798100 -312.37289 -312.37289 0.043158137 -1.4167189 -0.093968674 1.640162 -312.37289 0 798200 -312.37289 -312.37289 0.38956811 0.27386936 0.57248604 0.32234892 -312.37289 0 798300 -312.37289 -312.37289 0.0083670273 -0.049845541 0.0025247313 0.072421891 -312.37289 0 798400 -312.37289 -312.37289 0.10828829 0.12431971 -0.020708569 0.22125373 -312.37289 0 798500 -312.37289 -312.37289 0.0022548141 -0.010620275 -0.010054513 0.02743923 -312.37289 0 798567 -312.37289 -312.37289 0.0070285021 0.023639138 0.034862645 -0.037416277 -312.37289 0 Loop time of 12.9543 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.368246212 -312.372890094 -312.372890094 Force two-norm initial, final = 1.0522 6.97225e-05 Force max component initial, final = 0.963636 4.55049e-05 Final line search alpha, max atom move = 1 4.55049e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 87.30 Neigh | 0.63471 | 0.63471 | 0.63471 | 0.0 | 4.90 Comm | 0.31481 | 0.31481 | 0.31481 | 0.0 | 2.43 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.16 Modify | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.17 Other | | 0.653 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 123 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798567 -312.49755 -312.49755 -187.77062 252.60488 87.826463 -903.74319 -312.49755 0 798600 -312.50239 -312.50239 -68.769197 -81.549812 24.453626 -149.21141 -312.50239 0 798700 -312.5033 -312.5033 2.0208453 2.1651592 27.398632 -23.501255 -312.5033 0 798800 -312.50339 -312.50339 -0.36266814 0.01320053 -0.81196004 -0.28924492 -312.50339 0 798900 -312.50339 -312.50339 -0.17955114 1.1215675 -0.25361774 -1.4066032 -312.50339 0 799000 -312.50339 -312.50339 0.10079879 -0.092219475 -0.10082456 0.49544042 -312.50339 0 799100 -312.50339 -312.50339 0.073491335 0.088050191 0.059123678 0.073300137 -312.50339 0 799200 -312.50339 -312.50339 -0.0030268372 -0.016352251 -0.004010682 0.011282421 -312.50339 0 799276 -312.50339 -312.50339 -0.00019682845 -0.0079072076 0.00086845173 0.0064482705 -312.50339 0 Loop time of 12.5602 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.497554448 -312.503391355 -312.503391355 Force two-norm initial, final = 1.18191 1.35887e-05 Force max component initial, final = 1.09862 9.60622e-06 Final line search alpha, max atom move = 1 9.60622e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 87.19 Neigh | 0.79138 | 0.79138 | 0.79138 | 0.0 | 6.30 Comm | 0.26371 | 0.26371 | 0.26371 | 0.0 | 2.10 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.01 Other | | 0.5518 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 179 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799276 -312.63193 -312.63193 -163.60131 232.35697 126.49438 -849.65529 -312.63193 0 799300 -312.637 -312.637 22.200121 -111.86041 -20.57661 199.03738 -312.637 0 799400 -312.63809 -312.63809 14.676856 28.925851 -13.134134 28.23885 -312.63809 0 799500 -312.63819 -312.63819 1.4264159 1.9237055 1.1909282 1.1646139 -312.63819 0 799600 -312.63819 -312.63819 0.47886989 2.3124172 0.44104952 -1.316857 -312.63819 0 799700 -312.63819 -312.63819 -0.83652797 -0.60277427 -0.94471883 -0.96209081 -312.63819 0 799800 -312.63819 -312.63819 -0.090097668 -0.12895534 -0.1768147 0.035477032 -312.63819 0 799900 -312.63819 -312.63819 0.0038534488 0.014951292 0.032624181 -0.036015127 -312.63819 0 800000 -312.63819 -312.63819 3.0071226e-07 -0.0011078136 0.0031708015 -0.0020620858 -312.63819 0 800063 -312.63819 -312.63819 -2.4011001e-07 -2.0910811e-07 -2.4214799e-07 -2.6907394e-07 -312.63819 0 Loop time of 13.6535 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.631932402 -312.638194238 -312.638194238 Force two-norm initial, final = 1.12082 1.47842e-09 Force max component initial, final = 1.03248 3.61032e-10 Final line search alpha, max atom move = 1 3.61032e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.124 | 12.124 | 12.124 | 0.0 | 88.80 Neigh | 0.6314 | 0.6314 | 0.6314 | 0.0 | 4.62 Comm | 0.26118 | 0.26118 | 0.26118 | 0.0 | 1.91 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.01 Other | | 0.635 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 800063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800063 -312.76567 -312.76567 -200.56387 182.78957 80.426928 -864.90811 -312.76567 0 800100 -312.77136 -312.77136 14.667891 -4.7354699 24.875236 23.863905 -312.77136 0 800200 -312.77188 -312.77188 1.1018362 -1.4010288 -3.1113757 7.8179132 -312.77188 0 800300 -312.77189 -312.77189 2.1934577 6.2541471 0.42970681 -0.10348088 -312.77189 0 800400 -312.77189 -312.77189 0.51800311 0.53387482 2.6937636 -1.6736291 -312.77189 0 800500 -312.77189 -312.77189 -0.088606327 0.1012255 -0.096756589 -0.27028789 -312.77189 0 800600 -312.77189 -312.77189 0.24530346 0.079656964 -0.072344062 0.72859749 -312.77189 0 800658 -312.77189 -312.77189 0.0081184726 0.014373344 0.013974135 -0.0039920622 -312.77189 0 Loop time of 10.3621 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.765673368 -312.771893064 -312.771893064 Force two-norm initial, final = 1.118 3.58594e-05 Force max component initial, final = 1.05061 1.7448e-05 Final line search alpha, max atom move = 1 1.7448e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8576 | 8.8576 | 8.8576 | 0.0 | 85.48 Neigh | 0.6277 | 0.6277 | 0.6277 | 0.0 | 6.06 Comm | 0.30331 | 0.30331 | 0.30331 | 0.0 | 2.93 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.01 Other | | 0.5718 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 800658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800658 -312.89194 -312.89194 -148.89826 130.03474 192.32761 -769.05714 -312.89194 0 800700 -312.8966 -312.8966 -28.460977 -42.273013 -18.925808 -24.184109 -312.8966 0 800800 -312.89689 -312.89689 -10.088856 -2.5445981 -23.488385 -4.233586 -312.89689 0 800900 -312.8969 -312.8969 0.33374912 0.21106834 -0.052595734 0.84277475 -312.8969 0 801000 -312.8969 -312.8969 -0.5107714 -1.319991 -0.50499187 0.29266866 -312.8969 0 801100 -312.8969 -312.8969 -0.024765015 -0.1208843 0.14622014 -0.099630882 -312.8969 0 801200 -312.8969 -312.8969 0.031812682 0.08690163 -0.041155169 0.049691586 -312.8969 0 801300 -312.8969 -312.8969 -0.011290875 -0.0022885722 -0.014898652 -0.016685401 -312.8969 0 801400 -312.8969 -312.8969 -6.4257912e-05 -3.3172919e-05 6.2325606e-06 -0.00016583338 -312.8969 0 801500 -312.8969 -312.8969 7.3160113e-09 6.4778476e-08 -6.0805879e-08 1.7975437e-08 -312.8969 0 801513 -312.8969 -312.8969 -3.3626194e-11 7.5551826e-09 2.7750304e-08 -3.5406365e-08 -312.8969 0 Loop time of 14.645 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.891944777 -312.896899465 -312.896899465 Force two-norm initial, final = 1.01313 5.8713e-11 Force max component initial, final = 0.933809 4.30025e-11 Final line search alpha, max atom move = 1 4.30025e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.907 | 12.907 | 12.907 | 0.0 | 88.13 Neigh | 0.53399 | 0.53399 | 0.53399 | 0.0 | 3.65 Comm | 0.23849 | 0.23849 | 0.23849 | 0.0 | 1.63 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.002033 | 0.002033 | 0.002033 | 0.0 | 0.01 Other | | 0.9632 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 801513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801513 -313.00214 -313.00214 -222.93553 0.4317216 158.54407 -827.78238 -313.00214 0 801600 -313.00731 -313.00731 4.1086898 23.3874 2.5512999 -13.61263 -313.00731 0 801700 -313.00743 -313.00743 1.326247 5.0486211 -4.411586 3.3417058 -313.00743 0 801800 -313.00744 -313.00744 3.0783881 3.2882131 2.5309796 3.4159715 -313.00744 0 801900 -313.00744 -313.00744 0.22370719 0.090275572 -0.023890682 0.60473669 -313.00744 0 802000 -313.00744 -313.00744 -0.10317181 -0.21267854 -0.082028108 -0.014808774 -313.00744 0 802100 -313.00744 -313.00744 0.00011483835 0.00030213156 0.00050188148 -0.00045949798 -313.00744 0 802200 -313.00744 -313.00744 -2.9942253e-05 8.2779751e-07 -0.00015908795 6.8433397e-05 -313.00744 0 802286 -313.00744 -313.00744 3.6802081e-08 1.9685906e-06 2.0078394e-07 -2.0589683e-06 -313.00744 0 Loop time of 13.4567 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.002139222 -313.007441263 -313.007441263 Force two-norm initial, final = 1.05321 3.50054e-09 Force max component initial, final = 1.00488 2.50001e-09 Final line search alpha, max atom move = 1 2.50001e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 87.71 Neigh | 0.67407 | 0.67407 | 0.67407 | 0.0 | 5.01 Comm | 0.2272 | 0.2272 | 0.2272 | 0.0 | 1.69 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 0.01 Other | | 0.7502 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 802286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802286 -313.09446 -313.09446 -213.97446 -118.84334 184.28142 -707.36145 -313.09446 0 802300 -313.09691 -313.09691 152.92518 35.294897 159.89617 263.58449 -313.09691 0 802400 -313.09813 -313.09813 -5.6701373 -2.7086033 -6.5464946 -7.755314 -313.09813 0 802500 -313.09817 -313.09817 1.1484478 0.4058681 1.3921325 1.6473427 -313.09817 0 802600 -313.09817 -313.09817 -2.7735545 -4.4327784 -4.1796331 0.29174788 -313.09817 0 802700 -313.09818 -313.09818 -0.33261408 0.30895226 -0.66088881 -0.6459057 -313.09818 0 802800 -313.09818 -313.09818 0.016591408 0.021104846 -0.098737577 0.12740696 -313.09818 0 802900 -313.09818 -313.09818 0.029123555 -0.051480213 0.1338488 0.0050020775 -313.09818 0 803000 -313.09818 -313.09818 -1.7745707e-06 -0.00032923937 0.00041528358 -9.1367917e-05 -313.09818 0 803100 -313.09818 -313.09818 -9.4261056e-09 -2.1989703e-08 -5.8731315e-10 -5.7013008e-09 -313.09818 0 803168 -313.09818 -313.09818 6.6108338e-09 9.8249014e-09 2.5617468e-09 7.4458531e-09 -313.09818 0 Loop time of 15.3341 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.094457054 -313.098176665 -313.098176665 Force two-norm initial, final = 0.922432 1.65039e-11 Force max component initial, final = 0.85837 1.19181e-11 Final line search alpha, max atom move = 1 1.19181e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.687 | 13.687 | 13.687 | 0.0 | 89.26 Neigh | 0.54 | 0.54 | 0.54 | 0.0 | 3.52 Comm | 0.35488 | 0.35488 | 0.35488 | 0.0 | 2.31 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.01 Other | | 0.7506 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 803168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803168 -313.16338 -313.16338 -108.02039 -195.1735 275.88962 -404.77728 -313.16338 0 803200 -313.16471 -313.16471 -5.6598213 -0.60552785 -1.9342811 -14.439655 -313.16471 0 803300 -313.16484 -313.16484 -1.9438526 -1.9178987 2.2792995 -6.1929585 -313.16484 0 803400 -313.16485 -313.16485 0.27716663 0.16790926 1.9546652 -1.2910746 -313.16485 0 803500 -313.16485 -313.16485 -0.46282681 -3.6179559 -1.8739736 4.103449 -313.16485 0 803600 -313.16485 -313.16485 -0.053190751 -0.040308045 -0.080256063 -0.039008145 -313.16485 0 803700 -313.16485 -313.16485 0.0022788947 0.010040477 -0.00043874101 -0.0027650522 -313.16485 0 803762 -313.16485 -313.16485 4.8574049e-07 5.9487233e-05 -3.7401356e-05 -2.0628656e-05 -313.16485 0 Loop time of 10.2996 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.163377919 -313.164853153 -313.164853153 Force two-norm initial, final = 0.655986 1.36014e-07 Force max component initial, final = 0.490999 7.2159e-08 Final line search alpha, max atom move = 1 7.2159e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1254 | 9.1254 | 9.1254 | 0.0 | 88.60 Neigh | 0.49694 | 0.49694 | 0.49694 | 0.0 | 4.82 Comm | 0.21141 | 0.21141 | 0.21141 | 0.0 | 2.05 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.21 Other | | 0.4441 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 803762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803762 -313.20311 -313.20311 -88.686932 -290.85534 285.36172 -260.56718 -313.20311 0 803800 -313.20372 -313.20372 -22.519016 -8.8896145 -15.877347 -42.790087 -313.20372 0 803900 -313.20377 -313.20377 1.2022022 -2.8693715 1.3652587 5.1107194 -313.20377 0 804000 -313.20377 -313.20377 -1.9392438 -3.9192789 -1.9136538 0.015201138 -313.20377 0 804100 -313.20377 -313.20377 -0.30964497 -0.27016411 0.54591578 -1.2046866 -313.20377 0 804200 -313.20377 -313.20377 0.0026576677 -0.00060342015 0.0045359515 0.0040404716 -313.20377 0 804300 -313.20377 -313.20377 -1.5937075e-06 1.2707944e-05 7.1655687e-06 -2.4654636e-05 -313.20377 0 804352 -313.20377 -313.20377 -6.9873206e-08 2.3431823e-06 2.3377483e-06 -4.8905503e-06 -313.20377 0 Loop time of 10.3448 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.203113531 -313.203774287 -313.203774287 Force two-norm initial, final = 0.593147 1.76691e-08 Force max component initial, final = 0.352758 5.9317e-09 Final line search alpha, max atom move = 1 5.9317e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0498 | 9.0498 | 9.0498 | 0.0 | 87.48 Neigh | 0.45355 | 0.45355 | 0.45355 | 0.0 | 4.38 Comm | 0.17104 | 0.17104 | 0.17104 | 0.0 | 1.65 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.21 Other | | 0.6485 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 804352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804352 -313.21479 -313.21479 -14.046647 -316.27446 338.57365 -64.439128 -313.21479 0 804400 -313.21497 -313.21497 2.4092203 8.7410182 2.2288398 -3.742197 -313.21497 0 804500 -313.21497 -313.21497 -1.1564257 -2.7273686 -0.010240698 -0.7316679 -313.21497 0 804600 -313.21497 -313.21497 0.25057691 -0.090632754 0.45917601 0.38318747 -313.21497 0 804700 -313.21497 -313.21497 -0.19472514 -0.31555746 -0.29572174 0.027103789 -313.21497 0 804795 -313.21497 -313.21497 0.00054787698 0.0022166638 -0.0026235577 0.0020505248 -313.21497 0 Loop time of 7.43745 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.21478981 -313.214973689 -313.214973689 Force two-norm initial, final = 0.567942 4.92132e-06 Force max component initial, final = 0.410583 3.18039e-06 Final line search alpha, max atom move = 1 3.18039e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8437 | 6.8437 | 6.8437 | 0.0 | 92.02 Neigh | 0.11582 | 0.11582 | 0.11582 | 0.0 | 1.56 Comm | 0.080702 | 0.080702 | 0.080702 | 0.0 | 1.09 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.021349 | 0.021349 | 0.021349 | 0.0 | 0.29 Other | | 0.3757 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 804795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804795 -313.20233 -313.20233 16.040549 -364.86738 338.8042 74.184825 -313.20233 0 804800 -313.20251 -313.20251 -50.805836 -10.571745 -43.167752 -98.67801 -313.20251 0 804900 -313.20254 -313.20254 0.010836912 -0.52316357 0.59645046 -0.040776158 -313.20254 0 805000 -313.20254 -313.20254 0.41144538 0.22416301 0.64448575 0.36568738 -313.20254 0 805100 -313.20254 -313.20254 -0.10990047 0.055361581 -0.20279573 -0.18226726 -313.20254 0 805200 -313.20254 -313.20254 0.03141326 -0.025603679 0.11787822 0.0019652367 -313.20254 0 805300 -313.20254 -313.20254 0.039218817 0.0029246417 0.079418095 0.035313714 -313.20254 0 805396 -313.20254 -313.20254 0.0015351189 0.010178717 -0.0030462022 -0.002527158 -313.20254 0 Loop time of 10.0401 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.202327993 -313.202536053 -313.202536053 Force two-norm initial, final = 0.611169 1.44253e-05 Force max component initial, final = 0.442461 1.23482e-05 Final line search alpha, max atom move = 1 1.23482e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2412 | 9.2412 | 9.2412 | 0.0 | 92.04 Neigh | 0.053 | 0.053 | 0.053 | 0.0 | 0.53 Comm | 0.22626 | 0.22626 | 0.22626 | 0.0 | 2.25 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.01 Other | | 0.5182 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805396 -313.17257 -313.17257 78.522564 -306.31066 332.7057 209.17265 -313.17257 0 805400 -313.17277 -313.17277 -155.66237 -290.62955 -41.949931 -134.40763 -313.17277 0 805500 -313.17302 -313.17302 -1.9757568 -1.956922 -2.6397553 -1.330593 -313.17302 0 805600 -313.17302 -313.17302 1.3688096 -0.58318566 1.5200847 3.1695299 -313.17302 0 805700 -313.17302 -313.17302 0.017667206 0.22707593 -0.11602671 -0.058047601 -313.17302 0 805800 -313.17302 -313.17302 -0.014171655 -0.12554934 0.077199043 0.0058353308 -313.17302 0 805900 -313.17302 -313.17302 0.0011433815 0.0010231158 0.0013248011 0.0010822275 -313.17302 0 805920 -313.17302 -313.17302 -4.3054578e-05 -0.00042487672 -0.00025181426 0.00054752725 -313.17302 0 Loop time of 8.93448 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.172570047 -313.173024561 -313.173024561 Force two-norm initial, final = 0.608084 1.4777e-06 Force max component initial, final = 0.403468 6.63962e-07 Final line search alpha, max atom move = 1 6.63962e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0207 | 8.0207 | 8.0207 | 0.0 | 89.77 Neigh | 0.28291 | 0.28291 | 0.28291 | 0.0 | 3.17 Comm | 0.1521 | 0.1521 | 0.1521 | 0.0 | 1.70 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.01 Other | | 0.4775 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805920 -313.13502 -313.13502 140.85562 -194.63626 314.88964 302.3135 -313.13502 0 806000 -313.1357 -313.1357 -2.5816842 4.6217706 -6.9124792 -5.4543439 -313.1357 0 806100 -313.13572 -313.13572 -1.1881008 0.90563981 -3.6083834 -0.86155874 -313.13572 0 806200 -313.13572 -313.13572 -0.074046459 0.59708103 -0.47364599 -0.34557442 -313.13572 0 806300 -313.13572 -313.13572 0.0027089499 0.047671812 -0.03756398 -0.0019809824 -313.13572 0 806369 -313.13572 -313.13572 0.017506833 0.01220835 0.01719106 0.02312109 -313.13572 0 Loop time of 7.92405 on 1 procs for 449 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.135019992 -313.135723211 -313.135723211 Force two-norm initial, final = 0.587105 5.05254e-05 Force max component initial, final = 0.381902 2.80418e-05 Final line search alpha, max atom move = 1 2.80418e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7009 | 6.7009 | 6.7009 | 0.0 | 84.56 Neigh | 0.49428 | 0.49428 | 0.49428 | 0.0 | 6.24 Comm | 0.19235 | 0.19235 | 0.19235 | 0.0 | 2.43 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.01 Other | | 0.5354 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 95 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 : 806369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806369 -313.0966 -313.0966 86.834533 -344.26778 258.86258 345.9088 -313.0966 0 806400 -313.0973 -313.0973 -34.278343 -6.5382596 -45.245381 -51.051387 -313.0973 0 806500 -313.09739 -313.09739 0.94668412 2.3903341 -2.8587299 3.3084482 -313.09739 0 806600 -313.09739 -313.09739 0.60215868 -0.29100842 0.97547458 1.1220099 -313.09739 0 806700 -313.09739 -313.09739 0.12051939 0.12530535 0.30818645 -0.071933639 -313.09739 0 806800 -313.09739 -313.09739 -0.31203058 -0.18915533 0.13541162 -0.88234803 -313.09739 0 806900 -313.09739 -313.09739 0.017147177 -0.061619994 0.0090154119 0.10404611 -313.09739 0 807000 -313.09739 -313.09739 0.023385645 0.028844082 0.027109449 0.014203404 -313.09739 0 807100 -313.09739 -313.09739 -0.005000435 0.083269899 0.029498408 -0.12776961 -313.09739 0 807199 -313.09739 -313.09739 -0.0004568639 -0.00077733327 -0.00087030989 0.00027705146 -313.09739 0 Loop time of 14.0165 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.096603522 -313.097389374 -313.097389374 Force two-norm initial, final = 0.676672 1.66616e-06 Force max component initial, final = 0.419601 1.05561e-06 Final line search alpha, max atom move = 1 1.05561e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.696 | 12.696 | 12.696 | 0.0 | 90.58 Neigh | 0.24157 | 0.24157 | 0.24157 | 0.0 | 1.72 Comm | 0.28214 | 0.28214 | 0.28214 | 0.0 | 2.01 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.01 Other | | 0.7942 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 807199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807199 -313.06176 -313.06176 55.126669 -336.83247 207.46415 294.74833 -313.06176 0 807200 -313.0619 -313.0619 -57.79294 -64.368046 -2.5332176 -106.47756 -313.0619 0 807300 -313.06239 -313.06239 -0.70891214 -0.4509831 -3.9199586 2.2442052 -313.06239 0 807400 -313.06239 -313.06239 -0.66230283 -1.7221458 -0.048965126 -0.2157976 -313.06239 0 807500 -313.0624 -313.0624 -0.12157606 0.72551626 -1.5839285 0.49368404 -313.0624 0 807600 -313.0624 -313.0624 -0.017544738 0.020440781 -0.068023703 -0.0050512929 -313.0624 0 807700 -313.0624 -313.0624 -0.057973764 -0.0099171069 -0.068126738 -0.095877448 -313.0624 0 807800 -313.0624 -313.0624 -0.0045320282 -0.00053981149 0.02518857 -0.038244843 -313.0624 0 807868 -313.0624 -313.0624 -0.018182182 -0.075719668 -0.017372443 0.038545566 -313.0624 0 Loop time of 11.3038 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.06176462 -313.062395417 -313.062395417 Force two-norm initial, final = 0.604526 0.000128873 Force max component initial, final = 0.408638 9.18963e-05 Final line search alpha, max atom move = 1 9.18963e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.21 | 10.21 | 10.21 | 0.0 | 90.33 Neigh | 0.21464 | 0.21464 | 0.21464 | 0.0 | 1.90 Comm | 0.2861 | 0.2861 | 0.2861 | 0.0 | 2.53 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.591 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807868 -313.03408 -313.03408 113.38173 -196.70574 159.30277 377.54815 -313.03408 0 807900 -313.03472 -313.03472 -2.055705 -5.309919 -2.6454736 1.7882775 -313.03472 0 808000 -313.0348 -313.0348 -3.1015887 -0.95305707 -4.542186 -3.8095229 -313.0348 0 808100 -313.03482 -313.03482 -2.3962786 -7.3586212 2.0519639 -1.8821784 -313.03482 0 808200 -313.03482 -313.03482 0.43793739 -0.063584527 1.638707 -0.26131027 -313.03482 0 808300 -313.03482 -313.03482 0.038303039 -0.53188697 -0.29619993 0.94299602 -313.03482 0 808400 -313.03482 -313.03482 -1.1255718 -0.80954396 -0.89036266 -1.6768089 -313.03482 0 808500 -313.03482 -313.03482 0.20232666 0.50145015 0.41576802 -0.31023819 -313.03482 0 808600 -313.03483 -313.03483 -0.015828394 -0.26287431 0.33739042 -0.1220013 -313.03483 0 808699 -313.03483 -313.03483 0.0021673507 0.0029005682 0.0010365094 0.0025649747 -313.03483 0 Loop time of 14.1842 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.03408364 -313.034825062 -313.034825062 Force two-norm initial, final = 0.557047 8.25852e-06 Force max component initial, final = 0.458068 3.52037e-06 Final line search alpha, max atom move = 1 3.52037e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.674 | 12.674 | 12.674 | 0.0 | 89.35 Neigh | 0.39828 | 0.39828 | 0.39828 | 0.0 | 2.81 Comm | 0.28458 | 0.28458 | 0.28458 | 0.0 | 2.01 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.018174 | 0.018174 | 0.018174 | 0.0 | 0.13 Other | | 0.8087 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808699 -313.01632 -313.01632 21.176437 -145.65801 94.405784 114.78153 -313.01632 0 808700 -313.01635 -313.01635 -23.356173 -22.69098 -1.0557704 -46.321767 -313.01635 0 808800 -313.01646 -313.01646 1.8185187 2.7576015 3.7898167 -1.0918619 -313.01646 0 808900 -313.01646 -313.01646 0.57582926 1.02782 -0.068479359 0.76814709 -313.01646 0 809000 -313.01646 -313.01646 0.24588885 0.38716754 0.069002563 0.28149644 -313.01646 0 809100 -313.01646 -313.01646 0.0069626228 -0.083921462 0.035740355 0.069068976 -313.01646 0 809200 -313.01646 -313.01646 3.5828441e-05 0.00063005068 -0.00015394505 -0.0003686203 -313.01646 0 809300 -313.01646 -313.01646 0.00019953243 0.00045543992 0.00016981483 -2.6657473e-05 -313.01646 0 809354 -313.01646 -313.01646 3.065613e-06 -2.8573236e-06 3.3391095e-06 8.7150531e-06 -313.01646 0 Loop time of 10.8725 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.016323503 -313.016461264 -313.016461264 Force two-norm initial, final = 0.25656 1.19125e-08 Force max component initial, final = 0.17675 1.05749e-08 Final line search alpha, max atom move = 1 1.05749e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.059 | 10.059 | 10.059 | 0.0 | 92.52 Neigh | 0.074887 | 0.074887 | 0.074887 | 0.0 | 0.69 Comm | 0.18924 | 0.18924 | 0.18924 | 0.0 | 1.74 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 0.01 Other | | 0.5476 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 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 : 809354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809354 -313.00891 -313.00891 22.061578 -20.352577 37.428561 49.108749 -313.00891 0 809400 -313.00893 -313.00893 1.2626699 0.25709396 1.9010598 1.6298561 -313.00893 0 809500 -313.00894 -313.00894 0.68152393 0.63650478 1.0622124 0.34585463 -313.00894 0 809600 -313.00894 -313.00894 0.078685999 0.035293823 0.0081917093 0.19257246 -313.00894 0 809700 -313.00894 -313.00894 0.41063487 0.55902573 0.31250262 0.36037625 -313.00894 0 809800 -313.00894 -313.00894 0.00074410915 0.0075600269 -0.0068195171 0.0014918177 -313.00894 0 809900 -313.00894 -313.00894 0.00016728401 0.00016598339 0.00019219496 0.00014367366 -313.00894 0 809999 -313.00894 -313.00894 -1.3130024e-06 -1.5047073e-06 -1.3992212e-06 -1.0350787e-06 -313.00894 0 Loop time of 10.7522 on 1 procs for 645 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 = -313.008908933 -313.008935408 -313.008935408 Force two-norm initial, final = 0.0816378 2.79483e-09 Force max component initial, final = 0.0595931 1.82604e-09 Final line search alpha, max atom move = 1 1.82604e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 93.05 Neigh | 0.0068638 | 0.0068638 | 0.0068638 | 0.0 | 0.06 Comm | 0.13142 | 0.13142 | 0.13142 | 0.0 | 1.22 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.01 Other | | 0.6073 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 809999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809999 -313.01436 -313.01436 -21.323301 -10.513071 -19.955334 -33.501499 -313.01436 0 810000 -313.01436 -313.01436 2.7431443 7.140671 2.4810437 -1.3922819 -313.01436 0 810100 -313.01437 -313.01437 0.39117904 0.67020446 0.12939561 0.37393705 -313.01437 0 810200 -313.01437 -313.01437 -0.62248968 -0.56643472 -0.73785744 -0.56317687 -313.01437 0 810300 -313.01437 -313.01437 0.15648683 0.084897982 0.30754733 0.077015176 -313.01437 0 810400 -313.01437 -313.01437 -0.083997784 0.043566837 0.047283302 -0.34284349 -313.01437 0 810500 -313.01437 -313.01437 -0.017370971 0.014495746 -0.095211773 0.028603116 -313.01437 0 810600 -313.01437 -313.01437 -0.017659612 -0.019056683 -0.036267312 0.002345158 -313.01437 0 810700 -313.01437 -313.01437 -0.0022249788 0.0010144687 -0.001002646 -0.0066867589 -313.01437 0 810800 -313.01437 -313.01437 -2.8219673e-05 -1.1456289e-05 -1.7404544e-05 -5.5798186e-05 -313.01437 0 810812 -313.01437 -313.01437 -0.00011133813 -0.0001487481 -7.8269018e-05 -0.00010699728 -313.01437 0 Loop time of 13.3587 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.014360613 -313.01437351 -313.01437351 Force two-norm initial, final = 0.0509792 2.47682e-07 Force max component initial, final = 0.0406551 1.80506e-07 Final line search alpha, max atom move = 1 1.80506e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.51 | 12.51 | 12.51 | 0.0 | 93.64 Neigh | 0.0051746 | 0.0051746 | 0.0051746 | 0.0 | 0.04 Comm | 0.27362 | 0.27362 | 0.27362 | 0.0 | 2.05 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0018232 | 0.0018232 | 0.0018232 | 0.0 | 0.01 Other | | 0.5682 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25253 Ave neighs/atom = 217.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810812 -313.03139 -313.03139 -21.708778 112.60787 -76.562721 -101.17148 -313.03139 0 810900 -313.03148 -313.03148 -0.83833508 -1.3002061 -0.66599037 -0.54880874 -313.03148 0 811000 -313.03148 -313.03148 -0.18913256 -0.21157398 -0.30139763 -0.054426066 -313.03148 0 811100 -313.03148 -313.03148 -0.14823753 -0.31758034 -0.1737014 0.046569152 -313.03148 0 811200 -313.03148 -313.03148 -0.0027283649 -0.0030372865 0.073478963 -0.078626771 -313.03148 0 811300 -313.03148 -313.03148 -0.00013438794 -0.00046028673 -0.0012154502 0.0012725731 -313.03148 0 811400 -313.03148 -313.03148 -1.4127329e-05 -2.2490973e-05 -6.7227052e-06 -1.316831e-05 -313.03148 0 811424 -313.03148 -313.03148 -1.6563944e-06 -1.0912521e-05 7.1172115e-06 -1.173874e-06 -313.03148 0 Loop time of 10.2078 on 1 procs for 612 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031385035 -313.031480392 -313.031480392 Force two-norm initial, final = 0.209128 1.68064e-08 Force max component initial, final = 0.136649 1.32406e-08 Final line search alpha, max atom move = 1 1.32406e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3823 | 9.3823 | 9.3823 | 0.0 | 91.91 Neigh | 0.14419 | 0.14419 | 0.14419 | 0.0 | 1.41 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 1.08 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.21 Other | | 0.5488 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25273 ave 25273 max 25273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25273 Ave neighs/atom = 217.871 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 : 811424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811424 -313.05859 -313.05859 -60.644728 154.64957 -142.32063 -194.26313 -313.05859 0 811500 -313.05889 -313.05889 -3.1242581 1.823183 -0.70077003 -10.495187 -313.05889 0 811600 -313.05889 -313.05889 -0.75931173 -1.0093384 -0.11092643 -1.1576704 -313.05889 0 811700 -313.05889 -313.05889 0.55684725 1.5149993 0.16096592 -0.005423468 -313.05889 0 811800 -313.05889 -313.05889 0.024490129 -0.0052748573 0.032966856 0.04577839 -313.05889 0 811900 -313.05889 -313.05889 0.0022753536 -0.012099181 0.010315098 0.008610144 -313.05889 0 811925 -313.05889 -313.05889 -0.00032831795 0.0014536774 0.0011639064 -0.0036025376 -313.05889 0 Loop time of 8.3931 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.058587121 -313.05889244 -313.05889244 Force two-norm initial, final = 0.352937 4.93001e-06 Force max component initial, final = 0.23573 4.37168e-06 Final line search alpha, max atom move = 1 4.37168e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6538 | 7.6538 | 7.6538 | 0.0 | 91.19 Neigh | 0.12191 | 0.12191 | 0.12191 | 0.0 | 1.45 Comm | 0.21881 | 0.21881 | 0.21881 | 0.0 | 2.61 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.01 Other | | 0.3973 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 811925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811925 -313.09443 -313.09443 -98.376579 186.27244 -207.78634 -273.61584 -313.09443 0 812000 -313.09498 -313.09498 -11.35402 -6.693033 -9.6304002 -17.738625 -313.09498 0 812100 -313.09499 -313.09499 1.37842 0.45011011 1.7039879 1.9811619 -313.09499 0 812200 -313.09499 -313.09499 -0.049791076 -0.01104283 -0.00095923732 -0.13737116 -313.09499 0 812278 -313.09499 -313.09499 0.00076850663 -0.0070675516 0.021244394 -0.011871323 -313.09499 0 Loop time of 5.99662 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.094433198 -313.094988225 -313.094988225 Force two-norm initial, final = 0.481385 3.09362e-05 Force max component initial, final = 0.331993 2.57775e-05 Final line search alpha, max atom move = 1 2.57775e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3849 | 5.3849 | 5.3849 | 0.0 | 89.80 Neigh | 0.15949 | 0.15949 | 0.15949 | 0.0 | 2.66 Comm | 0.077496 | 0.077496 | 0.077496 | 0.0 | 1.29 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.01 Other | | 0.3739 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 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 : 812278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812278 -313.13462 -313.13462 -76.264778 286.09471 -246.68095 -268.20809 -313.13462 0 812300 -313.13518 -313.13518 -49.529107 -41.481247 -34.545269 -72.560805 -313.13518 0 812400 -313.13526 -313.13526 -0.48925542 -1.1167836 1.00763 -1.3586127 -313.13526 0 812500 -313.13526 -313.13526 -0.64133033 -0.4710186 -1.61303 0.16005761 -313.13526 0 812600 -313.13526 -313.13526 -0.058552544 -0.057842624 -0.029776453 -0.088038555 -313.13526 0 812700 -313.13526 -313.13526 0.0020381774 0.0041608724 0.011909321 -0.009955661 -313.13526 0 812800 -313.13526 -313.13526 8.5472342e-06 7.6808232e-06 8.1373459e-06 9.8235335e-06 -313.13526 0 812895 -313.13526 -313.13526 -4.8190717e-07 -3.0119389e-07 -7.1662347e-07 -4.2790415e-07 -313.13526 0 Loop time of 10.467 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.134624507 -313.135258567 -313.135258567 Force two-norm initial, final = 0.569083 1.70944e-09 Force max component initial, final = 0.347088 8.69497e-10 Final line search alpha, max atom move = 1 8.69497e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5875 | 9.5875 | 9.5875 | 0.0 | 91.60 Neigh | 0.26468 | 0.26468 | 0.26468 | 0.0 | 2.53 Comm | 0.14485 | 0.14485 | 0.14485 | 0.0 | 1.38 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.01 Other | | 0.4683 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 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 : 812895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812895 -313.17335 -313.17335 -19.690416 340.10777 -264.7558 -134.42322 -313.17335 0 812900 -313.17372 -313.17372 -66.499784 -62.218037 -85.791438 -51.489878 -313.17372 0 813000 -313.17384 -313.17384 0.077126193 0.68170937 -0.052263571 -0.39806721 -313.17384 0 813100 -313.17384 -313.17384 1.2569407 -0.34875023 2.8222147 1.2973576 -313.17384 0 813200 -313.17384 -313.17384 -0.10828479 -0.4302243 -0.43827116 0.54364107 -313.17384 0 813300 -313.17384 -313.17384 0.1902042 0.134244 0.31594925 0.12041935 -313.17384 0 813400 -313.17384 -313.17384 -0.0067330238 -0.013381452 -0.012685508 0.0058678879 -313.17384 0 813478 -313.17384 -313.17384 -0.0023822614 -0.0036035395 -0.0016068586 -0.0019363861 -313.17384 0 Loop time of 9.80111 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.173354838 -313.173839472 -313.173839472 Force two-norm initial, final = 0.553794 6.70098e-06 Force max component initial, final = 0.412573 4.3698e-06 Final line search alpha, max atom move = 1 4.3698e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0572 | 9.0572 | 9.0572 | 0.0 | 92.41 Neigh | 0.20682 | 0.20682 | 0.20682 | 0.0 | 2.11 Comm | 0.21101 | 0.21101 | 0.21101 | 0.0 | 2.15 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.01 Other | | 0.3245 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 32 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 : 813478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813478 -313.20539 -313.20539 -65.870293 318.06693 -322.13394 -193.54387 -313.20539 0 813500 -313.20581 -313.20581 0.76020625 -5.3034171 -4.7254014 12.309437 -313.20581 0 813600 -313.20585 -313.20585 -1.5019544 5.4120162 -5.1996391 -4.7182403 -313.20585 0 813700 -313.20585 -313.20585 -0.31245615 -1.2547441 -0.14923887 0.46661456 -313.20585 0 813800 -313.20585 -313.20585 -0.0070596941 -0.015569242 -0.0064841146 0.00087427403 -313.20585 0 813864 -313.20585 -313.20585 -0.0016604889 0.00030728437 0.001846254 -0.0071350051 -313.20585 0 Loop time of 6.69463 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.205393092 -313.205849871 -313.205849871 Force two-norm initial, final = 0.601504 1.10167e-05 Force max component initial, final = 0.390752 8.65513e-06 Final line search alpha, max atom move = 1 8.65513e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8553 | 5.8553 | 5.8553 | 0.0 | 87.46 Neigh | 0.24417 | 0.24417 | 0.24417 | 0.0 | 3.65 Comm | 0.211 | 0.211 | 0.211 | 0.0 | 3.15 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.3831 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 52 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 : 813864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813864 -313.22377 -313.22377 -22.065578 354.31492 -315.66096 -104.85069 -313.22377 0 813900 -313.22407 -313.22407 2.8638874 4.9265194 2.4045904 1.2605523 -313.22407 0 814000 -313.2241 -313.2241 -4.3137313 -4.7250072 -2.0282037 -6.187983 -313.2241 0 814100 -313.2241 -313.2241 -0.97523531 -1.7370541 -0.38105787 -0.80759396 -313.2241 0 814200 -313.2241 -313.2241 -0.2949791 1.5339214 -0.38694405 -2.0319147 -313.2241 0 814300 -313.2241 -313.2241 0.28694234 0.5647509 0.23373136 0.062344748 -313.2241 0 814400 -313.2241 -313.2241 0.10384264 -0.0076002815 0.19183708 0.12729113 -313.2241 0 814500 -313.2241 -313.2241 0.13854711 0.02919007 0.21449429 0.17195696 -313.2241 0 814600 -313.2241 -313.2241 -0.1319557 -0.03650953 -0.082493753 -0.27686382 -313.2241 0 814700 -313.2241 -313.2241 -0.033565132 -0.033498359 -0.050180451 -0.017016587 -313.2241 0 814790 -313.2241 -313.2241 -0.0081083389 -0.020844767 0.01649279 -0.01997304 -313.2241 0 Loop time of 15.5407 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.223773212 -313.224104193 -313.224104193 Force two-norm initial, final = 0.590851 4.84649e-05 Force max component initial, final = 0.42975 2.52711e-05 Final line search alpha, max atom move = 1 2.52711e-05 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.13 | 14.13 | 14.13 | 0.0 | 90.92 Neigh | 0.24108 | 0.24108 | 0.24108 | 0.0 | 1.55 Comm | 0.3277 | 0.3277 | 0.3277 | 0.0 | 2.11 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 0.01 Other | | 0.8393 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814790 -313.22156 -313.22156 3.3005931 321.73822 -326.38056 14.544121 -313.22156 0 814800 -313.2217 -313.2217 -11.143133 -11.594857 -6.1302972 -15.704245 -313.2217 0 814900 -313.2217 -313.2217 -0.04382827 0.24725887 -0.40405068 0.025306998 -313.2217 0 815000 -313.2217 -313.2217 0.5860205 0.6832899 2.0921567 -1.0173851 -313.2217 0 815100 -313.2217 -313.2217 0.0028098994 0.029369163 -0.0056457304 -0.015293734 -313.2217 0 815170 -313.2217 -313.2217 0.0010059222 0.0061219143 -0.0038317709 0.00072762317 -313.2217 0 Loop time of 6.32201 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.221557799 -313.221701836 -313.221701836 Force two-norm initial, final = 0.556312 1.11814e-05 Force max component initial, final = 0.395835 7.42226e-06 Final line search alpha, max atom move = 1 7.42226e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7632 | 5.7632 | 5.7632 | 0.0 | 91.16 Neigh | 0.045726 | 0.045726 | 0.045726 | 0.0 | 0.72 Comm | 0.097534 | 0.097534 | 0.097534 | 0.0 | 1.54 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.34 Other | | 0.3941 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 815170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815170 -313.19371 -313.19371 88.046944 309.07433 -311.34752 266.41402 -313.19371 0 815200 -313.19421 -313.19421 -8.2370381 -17.585845 -14.861316 7.7360467 -313.19421 0 815300 -313.19427 -313.19427 5.2688129 -6.2375274 6.7599172 15.284049 -313.19427 0 815400 -313.19428 -313.19428 0.18079694 -0.2493765 0.29045676 0.50131055 -313.19428 0 815500 -313.19428 -313.19428 0.23547071 -0.32544922 0.45742503 0.57443632 -313.19428 0 815600 -313.19428 -313.19428 0.0002345349 0.0012081144 0.00047954563 -0.00098405529 -313.19428 0 815700 -313.19428 -313.19428 2.2982131e-06 4.9869747e-06 2.0856489e-06 -1.7798419e-07 -313.19428 0 815800 -313.19428 -313.19428 5.2423418e-09 -1.5499359e-07 1.9825848e-07 -2.7537871e-08 -313.19428 0 815900 -313.19428 -313.19428 -4.3194003e-09 9.9004166e-10 -4.5779169e-09 -9.3703256e-09 -313.19428 0 816000 -313.19428 -313.19428 6.8006206e-09 7.064026e-09 1.0378746e-08 2.9590901e-09 -313.19428 0 816039 -313.19428 -313.19428 -2.3314692e-09 -1.6036662e-09 -8.1864069e-09 2.7956654e-09 -313.19428 0 Loop time of 14.6728 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.193707682 -313.194276009 -313.194276009 Force two-norm initial, final = 0.626496 1.10266e-11 Force max component initial, final = 0.377604 9.93298e-12 Final line search alpha, max atom move = 1 9.93298e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.38 | 13.38 | 13.38 | 0.0 | 91.19 Neigh | 0.2625 | 0.2625 | 0.2625 | 0.0 | 1.79 Comm | 0.26373 | 0.26373 | 0.26373 | 0.0 | 1.80 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.01 Other | | 0.7648 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 54 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 : 816039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816039 -313.13792 -313.13792 122.66654 222.49896 -294.33072 439.83138 -313.13792 0 816100 -313.13918 -313.13918 4.3745657 2.6354535 3.5800582 6.9081853 -313.13918 0 816200 -313.13922 -313.13922 0.75688442 1.32149 -1.6302872 2.5794505 -313.13922 0 816300 -313.13923 -313.13923 0.73189073 0.42065449 2.7202674 -0.94524971 -313.13923 0 816400 -313.13923 -313.13923 0.27361309 0.82741188 -0.94752511 0.9409525 -313.13923 0 816500 -313.13923 -313.13923 -0.032780992 -0.0036799464 -0.018998309 -0.07566472 -313.13923 0 816600 -313.13923 -313.13923 -0.024619096 -0.033784934 -0.023420979 -0.016651375 -313.13923 0 816700 -313.13923 -313.13923 0.011237237 0.0094392574 0.049581226 -0.025308772 -313.13923 0 816800 -313.13923 -313.13923 -6.5138002e-06 -0.00011586084 -8.0894614e-05 0.00017721405 -313.13923 0 816900 -313.13923 -313.13923 7.0578007e-07 3.487727e-07 7.4620076e-07 1.0223667e-06 -313.13923 0 816993 -313.13923 -313.13923 5.7687735e-08 2.6118205e-08 6.8905831e-08 7.803917e-08 -313.13923 0 Loop time of 16.1895 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.137917223 -313.139228554 -313.139228554 Force two-norm initial, final = 0.708385 1.37862e-10 Force max component initial, final = 0.533492 9.46461e-11 Final line search alpha, max atom move = 1 9.46461e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.571 | 14.571 | 14.571 | 0.0 | 90.00 Neigh | 0.39184 | 0.39184 | 0.39184 | 0.0 | 2.42 Comm | 0.31407 | 0.31407 | 0.31407 | 0.0 | 1.94 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0021377 | 0.0021377 | 0.0021377 | 0.0 | 0.01 Other | | 0.9098 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816993 -313.05508 -313.05508 129.55847 141.36299 -271.38185 518.69427 -313.05508 0 817000 -313.0566 -313.0566 60.868733 219.46181 -107.84553 70.989923 -313.0566 0 817100 -313.05736 -313.05736 -4.429642 -12.01781 7.5291055 -8.8002212 -313.05736 0 817200 -313.05736 -313.05736 1.2854477 1.3414704 0.76793051 1.746942 -313.05736 0 817300 -313.05736 -313.05736 -0.047052838 -0.30414141 -0.23864869 0.40163158 -313.05736 0 817400 -313.05736 -313.05736 -0.029124395 -0.29981538 -0.16210035 0.37454255 -313.05736 0 817500 -313.05736 -313.05736 -0.00037864394 -0.00082245735 -0.0015623704 0.001248896 -313.05736 0 817553 -313.05736 -313.05736 0.00041805505 0.0022925765 -0.0014244104 0.00038599903 -313.05736 0 Loop time of 9.79059 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.055083767 -313.057364872 -313.057364872 Force two-norm initial, final = 0.754866 3.70353e-06 Force max component initial, final = 0.62925 2.78146e-06 Final line search alpha, max atom move = 1 2.78146e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6696 | 8.6696 | 8.6696 | 0.0 | 88.55 Neigh | 0.44016 | 0.44016 | 0.44016 | 0.0 | 4.50 Comm | 0.11654 | 0.11654 | 0.11654 | 0.0 | 1.19 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.01 Other | | 0.5626 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 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 : 817553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817553 -312.9483 -312.9483 160.56453 28.035408 -248.5345 702.1927 -312.9483 0 817600 -312.95195 -312.95195 -12.414484 2.3131853 -18.73549 -20.821148 -312.95195 0 817700 -312.95212 -312.95212 -6.890243 -0.29214357 -10.656999 -9.7215868 -312.95212 0 817800 -312.95213 -312.95213 -2.3969033 -2.8347147 -4.0408313 -0.31516396 -312.95213 0 817900 -312.95214 -312.95214 -1.1909427 -2.0170446 1.4417931 -2.9975765 -312.95214 0 818000 -312.95214 -312.95214 -0.45838129 -0.42731707 -0.30872263 -0.63910417 -312.95214 0 818100 -312.95214 -312.95214 -0.0043674379 -0.023640572 -0.035609523 0.046147782 -312.95214 0 818200 -312.95214 -312.95214 -2.7968104e-05 -3.4999417e-05 1.2315514e-05 -6.1220408e-05 -312.95214 0 818247 -312.95214 -312.95214 -6.750465e-07 -1.1156356e-05 1.107343e-05 -1.9422129e-06 -312.95214 0 Loop time of 11.9743 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.948304172 -312.952135893 -312.952135893 Force two-norm initial, final = 0.937334 2.13732e-08 Force max component initial, final = 0.852009 1.35402e-08 Final line search alpha, max atom move = 1 1.35402e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 89.08 Neigh | 0.53769 | 0.53769 | 0.53769 | 0.0 | 4.49 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 1.68 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.01 Other | | 0.5667 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 95 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 : 818247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818247 -312.82508 -312.82508 182.99655 -68.517162 -210.02524 827.53206 -312.82508 0 818300 -312.82996 -312.82996 9.4438589 -16.959177 48.472238 -3.181484 -312.82996 0 818400 -312.8302 -312.8302 -1.6874239 -0.39833651 -0.061542458 -4.6023929 -312.8302 0 818500 -312.8302 -312.8302 0.07167243 0.30028182 0.31282917 -0.39809371 -312.8302 0 818600 -312.8302 -312.8302 -0.0031638981 0.0723783 -0.12099361 0.039123616 -312.8302 0 818700 -312.8302 -312.8302 0.046725167 0.025535517 0.1075412 0.0070987799 -312.8302 0 818800 -312.8302 -312.8302 0.0058447288 0.023315624 0.031487452 -0.03726889 -312.8302 0 818900 -312.8302 -312.8302 -0.0085387462 0.070869207 -0.014070973 -0.082414473 -312.8302 0 818949 -312.8302 -312.8302 0.0070444764 0.008088534 0.0065456179 0.0064992773 -312.8302 0 Loop time of 12.0092 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.825083923 -312.830201132 -312.830201132 Force two-norm initial, final = 1.07886 2.23402e-05 Force max component initial, final = 1.00435 9.82056e-06 Final line search alpha, max atom move = 1 9.82056e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.742 | 10.742 | 10.742 | 0.0 | 89.45 Neigh | 0.48556 | 0.48556 | 0.48556 | 0.0 | 4.04 Comm | 0.21295 | 0.21295 | 0.21295 | 0.0 | 1.77 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.01 Other | | 0.567 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 Neighbor list builds = 91 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 : 818949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818949 -312.69162 -312.69162 211.97735 -144.85117 -138.10683 918.89004 -312.69162 0 819000 -312.69751 -312.69751 -9.6333871 -11.761766 11.341634 -28.480029 -312.69751 0 819100 -312.69771 -312.69771 -1.6269837 -4.6250359 0.13682192 -0.39273709 -312.69771 0 819200 -312.69771 -312.69771 1.8438212 2.5281233 0.72120486 2.2821354 -312.69771 0 819300 -312.69772 -312.69772 0.37326106 0.26858503 0.43658707 0.41461107 -312.69772 0 819400 -312.69772 -312.69772 -0.0882719 -0.037732268 -0.13134361 -0.095739823 -312.69772 0 819500 -312.69772 -312.69772 0.0020082419 0.0012345959 -0.004236196 0.0090263257 -312.69772 0 819555 -312.69772 -312.69772 0.0047202983 0.019930977 -0.0082314644 0.0024613823 -312.69772 0 Loop time of 10.396 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.691622367 -312.697715565 -312.697715565 Force two-norm initial, final = 1.1851 2.97615e-05 Force max component initial, final = 1.11552 2.4208e-05 Final line search alpha, max atom move = 1 2.4208e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1824 | 9.1824 | 9.1824 | 0.0 | 88.33 Neigh | 0.41597 | 0.41597 | 0.41597 | 0.0 | 4.00 Comm | 0.2279 | 0.2279 | 0.2279 | 0.0 | 2.19 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.01 Other | | 0.5683 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 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 : 819555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819555 -312.55417 -312.55417 193.79421 -239.26987 -112.78019 933.4327 -312.55417 0 819600 -312.56009 -312.56009 -20.920381 -12.551491 -39.216095 -10.993558 -312.56009 0 819700 -312.56041 -312.56041 1.2450417 1.4464578 0.72315053 1.5655167 -312.56041 0 819800 -312.56042 -312.56042 -1.0123314 -1.0480912 -0.18848767 -1.8004153 -312.56042 0 819900 -312.56042 -312.56042 0.27450117 0.79902877 1.525004 -1.5005292 -312.56042 0 820000 -312.56042 -312.56042 -0.0094435222 -0.00043394203 -0.034104677 0.006208052 -312.56042 0 820100 -312.56042 -312.56042 -0.00086330172 -0.00050835961 -0.00087948842 -0.0012020571 -312.56042 0 820200 -312.56042 -312.56042 -0.00084080698 0.0003842844 -0.0017045424 -0.0012021629 -312.56042 0 820250 -312.56042 -312.56042 -4.1894807e-05 -0.00012823035 1.4330395e-05 -1.1784467e-05 -312.56042 0 Loop time of 11.7359 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 = -312.55416922 -312.560416736 -312.560416736 Force two-norm initial, final = 1.22256 1.68369e-07 Force max component initial, final = 1.13353 1.55803e-07 Final line search alpha, max atom move = 1 1.55803e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 89.78 Neigh | 0.30622 | 0.30622 | 0.30622 | 0.0 | 2.61 Comm | 0.2392 | 0.2392 | 0.2392 | 0.0 | 2.04 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.01 Other | | 0.6518 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 68 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 : 820250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820250 -312.4184 -312.4184 181.1516 -272.7174 -115.23036 931.40257 -312.4184 0 820300 -312.42424 -312.42424 -4.1176641 0.47118249 -7.053784 -5.7703909 -312.42424 0 820400 -312.4244 -312.4244 3.0223065 3.5418814 -0.04798354 5.5730218 -312.4244 0 820500 -312.42441 -312.42441 -1.0965746 -2.0357211 -0.96952576 -0.28447688 -312.42441 0 820600 -312.42441 -312.42441 -0.32385927 -0.23140581 -0.29168676 -0.44848523 -312.42441 0 820700 -312.42441 -312.42441 -0.05969682 0.051003365 -0.24352375 0.01342992 -312.42441 0 820800 -312.42441 -312.42441 -0.064076805 -0.066314464 -0.018866403 -0.10704955 -312.42441 0 820900 -312.42441 -312.42441 -0.0062453827 -0.011879808 -0.011218182 0.0043618418 -312.42441 0 821000 -312.42441 -312.42441 0.07446348 0.085391464 0.045984587 0.092014389 -312.42441 0 821100 -312.42441 -312.42441 2.1094847e-05 3.2590734e-05 6.4875901e-06 2.4206217e-05 -312.42441 0 821200 -312.42441 -312.42441 1.3306342e-06 -1.5646939e-06 4.4318991e-06 1.1246975e-06 -312.42441 0 821220 -312.42441 -312.42441 7.5476165e-06 5.7474416e-06 1.0445898e-05 6.4495101e-06 -312.42441 0 Loop time of 16.5201 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.418399723 -312.424409829 -312.424409829 Force two-norm initial, final = 1.22992 1.67174e-08 Force max component initial, final = 1.1314 1.26923e-08 Final line search alpha, max atom move = 1 1.26923e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.809 | 14.809 | 14.809 | 0.0 | 89.64 Neigh | 0.47709 | 0.47709 | 0.47709 | 0.0 | 2.89 Comm | 0.3567 | 0.3567 | 0.3567 | 0.0 | 2.16 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.01 Other | | 0.8748 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821220 -312.41875 -312.41875 7.5364243 -0.87241271 -11.83021 35.311895 -312.41875 0 821300 -312.41876 -312.41876 -0.13070978 -0.89925996 0.50245704 0.0046735915 -312.41876 0 821400 -312.41876 -312.41876 0.0067557178 0.29320235 -0.18988977 -0.083045423 -312.41876 0 821500 -312.41876 -312.41876 0.021569798 0.033616425 -0.024506135 0.055599104 -312.41876 0 821600 -312.41876 -312.41876 0.0099876047 -0.028202497 -0.017605194 0.075770505 -312.41876 0 821700 -312.41876 -312.41876 1.1950065e-05 -5.4297366e-05 -6.2545493e-05 0.00015269305 -312.41876 0 821800 -312.41876 -312.41876 -1.0187548e-06 -3.2625637e-06 -2.9378561e-06 3.1441554e-06 -312.41876 0 821900 -312.41876 -312.41876 -9.9882204e-09 -3.534914e-10 -3.5209295e-08 5.5981257e-09 -312.41876 0 821948 -312.41876 -312.41876 -1.2196978e-09 -1.9472145e-09 1.7454039e-09 -3.4572828e-09 -312.41876 0 Loop time of 12.0363 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.418748666 -312.41875776 -312.41875776 Force two-norm initial, final = 0.0469096 6.01348e-12 Force max component initial, final = 0.0429069 4.20086e-12 Final line search alpha, max atom move = 1 4.20086e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.154 | 11.154 | 11.154 | 0.0 | 92.67 Neigh | 0.027379 | 0.027379 | 0.027379 | 0.0 | 0.23 Comm | 0.17187 | 0.17187 | 0.17187 | 0.0 | 1.43 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.01 Other | | 0.6816 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 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 : 821948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821948 -312.28346 -312.28346 175.3156 -282.35821 -89.988985 898.294 -312.28346 0 822000 -312.28867 -312.28867 19.424818 27.686208 0.35225792 30.235988 -312.28867 0 822100 -312.28887 -312.28887 2.0238792 2.0738313 -0.16284344 4.1606499 -312.28887 0 822200 -312.28888 -312.28888 -0.98637839 -0.12851198 0.84265818 -3.6732814 -312.28888 0 822300 -312.28888 -312.28888 -0.6013624 -0.018352612 -2.0783068 0.29257221 -312.28888 0 822400 -312.28888 -312.28888 -1.0825608 -1.6483475 0.07796663 -1.6773014 -312.28888 0 822500 -312.28888 -312.28888 -0.025530706 -0.0086328802 0.0036816068 -0.071640844 -312.28888 0 822600 -312.28888 -312.28888 -0.040984546 -0.037993584 -0.064277039 -0.020683016 -312.28888 0 822613 -312.28888 -312.28888 0.028516608 0.071974018 0.057621982 -0.044046176 -312.28888 0 Loop time of 11.3118 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.283457459 -312.288877848 -312.288877848 Force two-norm initial, final = 1.18938 0.000129558 Force max component initial, final = 1.09152 8.75034e-05 Final line search alpha, max atom move = 1 8.75034e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.031 | 10.031 | 10.031 | 0.0 | 88.68 Neigh | 0.43922 | 0.43922 | 0.43922 | 0.0 | 3.88 Comm | 0.17738 | 0.17738 | 0.17738 | 0.0 | 1.57 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 0.01 Other | | 0.6627 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 79 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 : 822613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822613 -312.16633 -312.16633 214.4047 -218.314 -33.991189 895.51928 -312.16633 0 822700 -312.17135 -312.17135 29.232213 18.879073 28.21747 40.600096 -312.17135 0 822800 -312.17147 -312.17147 1.2627933 -9.5189867 2.2539518 11.053415 -312.17147 0 822900 -312.1715 -312.1715 -2.1336627 -1.7713245 -3.4085389 -1.2211247 -312.1715 0 823000 -312.1715 -312.1715 -0.44058244 -0.24807448 -0.12907994 -0.9445929 -312.1715 0 823100 -312.1715 -312.1715 -0.10982365 0.0068165495 0.066271024 -0.40255853 -312.1715 0 823200 -312.1715 -312.1715 -0.015823772 -0.04264189 0.013697504 -0.018526929 -312.1715 0 823300 -312.1715 -312.1715 0.021019468 0.0059307664 0.045018263 0.012109375 -312.1715 0 823400 -312.1715 -312.1715 -0.0016750496 -0.0013730104 -0.0018400966 -0.0018120419 -312.1715 0 823500 -312.1715 -312.1715 -9.3883169e-07 -1.0303479e-06 -1.151553e-06 -6.3459411e-07 -312.1715 0 823600 -312.1715 -312.1715 6.0215504e-09 6.9527823e-09 -4.9089163e-09 1.6020785e-08 -312.1715 0 823645 -312.1715 -312.1715 -9.2643321e-09 2.1779521e-09 -2.5285013e-08 -4.685936e-09 -312.1715 0 Loop time of 17.6882 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.166329381 -312.171497791 -312.171497791 Force two-norm initial, final = 1.15607 3.17365e-11 Force max component initial, final = 1.08848 3.07432e-11 Final line search alpha, max atom move = 1 3.07432e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.474 | 15.474 | 15.474 | 0.0 | 87.48 Neigh | 0.77734 | 0.77734 | 0.77734 | 0.0 | 4.39 Comm | 0.46451 | 0.46451 | 0.46451 | 0.0 | 2.63 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0021918 | 0.0021918 | 0.0021918 | 0.0 | 0.01 Other | | 0.9698 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 823645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823645 -312.06619 -312.06619 179.40566 -196.62202 -48.911744 783.75076 -312.06619 0 823700 -312.06981 -312.06981 19.65673 31.195582 2.286412 25.488197 -312.06981 0 823800 -312.06997 -312.06997 2.257324 -0.89825697 0.55803359 7.1121954 -312.06997 0 823900 -312.06998 -312.06998 0.59380381 0.34017516 3.0058339 -1.5645976 -312.06998 0 824000 -312.06999 -312.06999 -0.9471348 -0.87017478 -1.0615504 -0.90967919 -312.06999 0 824100 -312.06999 -312.06999 -0.040474296 -0.026035013 -0.060450933 -0.034936941 -312.06999 0 824200 -312.06999 -312.06999 -0.032627708 0.020908365 -0.07825732 -0.04053417 -312.06999 0 824300 -312.06999 -312.06999 -0.0032729232 -0.0092034367 0.0014119296 -0.0020272627 -312.06999 0 824370 -312.06999 -312.06999 -0.00594382 -0.0056245508 -0.0062422881 -0.005964621 -312.06999 0 Loop time of 12.5823 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.066188788 -312.069989567 -312.069989567 Force two-norm initial, final = 1.01401 1.27384e-05 Force max component initial, final = 0.952996 7.59251e-06 Final line search alpha, max atom move = 1 7.59251e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 88.34 Neigh | 0.64556 | 0.64556 | 0.64556 | 0.0 | 5.13 Comm | 0.25696 | 0.25696 | 0.25696 | 0.0 | 2.04 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.01 Other | | 0.563 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 824370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824370 -311.98351 -311.98351 128.77146 -198.14143 -11.683902 596.1397 -311.98351 0 824400 -311.98569 -311.98569 -7.4353114 22.119637 -21.595476 -22.830095 -311.98569 0 824500 -311.98583 -311.98583 -3.7045934 0.035279391 -8.6696659 -2.4793936 -311.98583 0 824600 -311.98583 -311.98583 -0.30874006 -0.40128687 -0.33857531 -0.18635799 -311.98583 0 824700 -311.98583 -311.98583 0.123814 0.048923827 -0.027939777 0.35045795 -311.98583 0 824800 -311.98583 -311.98583 0.053778083 0.15766401 0.097076837 -0.0934066 -311.98583 0 824872 -311.98583 -311.98583 -0.0070173842 -0.0185336 -0.023805243 0.021286691 -311.98583 0 Loop time of 8.65778 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.983514874 -311.985832089 -311.985832089 Force two-norm initial, final = 0.789802 4.98699e-05 Force max component initial, final = 0.725116 2.89602e-05 Final line search alpha, max atom move = 1 2.89602e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8015 | 7.8015 | 7.8015 | 0.0 | 90.11 Neigh | 0.31379 | 0.31379 | 0.31379 | 0.0 | 3.62 Comm | 0.12782 | 0.12782 | 0.12782 | 0.0 | 1.48 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.4134 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 824872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824872 -311.91878 -311.91878 130.75009 -103.10764 19.700417 475.65749 -311.91878 0 824900 -311.92015 -311.92015 14.046402 30.060641 7.6026444 4.4759208 -311.92015 0 825000 -311.92024 -311.92024 -1.0923661 -3.3919188 -1.3977164 1.5125369 -311.92024 0 825100 -311.92024 -311.92024 -0.4237747 -0.87601954 -0.8103015 0.41499695 -311.92024 0 825200 -311.92024 -311.92024 -0.076260059 -0.08080935 -0.46333475 0.31536392 -311.92024 0 825300 -311.92024 -311.92024 -0.028877767 -0.15877161 0.033659635 0.038478674 -311.92024 0 825400 -311.92024 -311.92024 -0.020867378 -0.016470912 -0.033813595 -0.012317627 -311.92024 0 825500 -311.92024 -311.92024 -0.00050539487 8.7896981e-05 -0.00065358898 -0.0009504926 -311.92024 0 Loop time of 10.5259 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.918779778 -311.920238924 -311.920238924 Force two-norm initial, final = 0.613173 3.40469e-06 Force max component initial, final = 0.578708 1.15643e-06 Final line search alpha, max atom move = 1 1.15643e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5039 | 9.5039 | 9.5039 | 0.0 | 90.29 Neigh | 0.26689 | 0.26689 | 0.26689 | 0.0 | 2.54 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 1.27 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.01 Other | | 0.6204 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 825500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825500 -311.87424 -311.87424 89.184681 -52.175489 -12.011544 331.74108 -311.87424 0 825600 -311.87494 -311.87494 6.7727986 3.8272668 11.710857 4.7802717 -311.87494 0 825700 -311.87494 -311.87494 1.7807935 2.4735629 2.5640145 0.30480312 -311.87494 0 825800 -311.87494 -311.87494 -0.48778096 -1.747658 4.3385275 -4.0542123 -311.87494 0 825900 -311.87495 -311.87495 -0.3854205 -0.047772347 -0.75503919 -0.35344997 -311.87495 0 826000 -311.87495 -311.87495 0.0049122744 0.024930455 -0.007585893 -0.0026077386 -311.87495 0 826100 -311.87495 -311.87495 0.00087065814 -0.0020873401 0.001337395 0.0033619194 -311.87495 0 826200 -311.87495 -311.87495 0.0026993799 0.0094752137 0.016160482 -0.017537556 -311.87495 0 826300 -311.87495 -311.87495 2.6133099e-08 -2.2872333e-07 3.1906035e-07 -1.1937722e-08 -311.87495 0 826317 -311.87495 -311.87495 -1.43834e-06 -1.613276e-06 -1.2767192e-06 -1.4250246e-06 -311.87495 0 Loop time of 13.5307 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.87424009 -311.874945932 -311.874945932 Force two-norm initial, final = 0.423258 3.30265e-09 Force max component initial, final = 0.403708 1.9636e-09 Final line search alpha, max atom move = 1 1.9636e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.333 | 12.333 | 12.333 | 0.0 | 91.15 Neigh | 0.15235 | 0.15235 | 0.15235 | 0.0 | 1.13 Comm | 0.21899 | 0.21899 | 0.21899 | 0.0 | 1.62 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.01 Other | | 0.8247 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 826317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826317 -311.84896 -311.84896 63.233467 -83.968301 61.147063 212.52164 -311.84896 0 826400 -311.84921 -311.84921 0.86522273 1.6756078 1.3324587 -0.41239831 -311.84921 0 826500 -311.84921 -311.84921 -0.22711078 0.59575412 0.65081622 -1.9279027 -311.84921 0 826600 -311.84921 -311.84921 -0.47457793 -0.715724 -0.65808129 -0.049928488 -311.84921 0 826700 -311.84921 -311.84921 -0.0045138663 -0.022560087 -0.030098554 0.039117042 -311.84921 0 826800 -311.84921 -311.84921 -7.7046002e-05 -8.9768359e-05 -7.9251494e-05 -6.2118155e-05 -311.84921 0 826900 -311.84921 -311.84921 -8.5212605e-06 -1.4283148e-06 -1.637347e-05 -7.7619971e-06 -311.84921 0 827000 -311.84921 -311.84921 -2.5353423e-09 9.7529749e-10 -6.0788748e-09 -2.5024496e-09 -311.84921 0 827013 -311.84921 -311.84921 8.812979e-09 5.2374018e-09 1.3775424e-08 7.4261114e-09 -311.84921 0 Loop time of 11.6032 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.84895965 -311.849212915 -311.849212915 Force two-norm initial, final = 0.294261 3.10284e-11 Force max component initial, final = 0.258665 1.67669e-11 Final line search alpha, max atom move = 1 1.67669e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.456 | 10.456 | 10.456 | 0.0 | 90.12 Neigh | 0.25127 | 0.25127 | 0.25127 | 0.0 | 2.17 Comm | 0.25403 | 0.25403 | 0.25403 | 0.0 | 2.19 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.01 Other | | 0.6398 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827013 -311.8455 -311.8455 32.108195 -28.124728 65.8552 58.594114 -311.8455 0 827100 -311.84554 -311.84554 3.4531449 1.6583355 4.8383641 3.8627349 -311.84554 0 827200 -311.84554 -311.84554 0.9597524 0.35233215 -1.0342975 3.5612225 -311.84554 0 827300 -311.84554 -311.84554 1.1767208 1.717144 1.4499383 0.3630802 -311.84554 0 827400 -311.84554 -311.84554 -0.17334512 0.057226781 -0.010340893 -0.56692124 -311.84554 0 827500 -311.84554 -311.84554 0.26242862 0.0025865185 0.0053139521 0.77938538 -311.84554 0 827600 -311.84554 -311.84554 0.18914374 0.072228832 0.063319471 0.43188291 -311.84554 0 827700 -311.84554 -311.84554 0.15182769 0.074809941 0.078170083 0.30250304 -311.84554 0 827800 -311.84554 -311.84554 -0.12709041 -0.13999376 -0.066175765 -0.1751017 -311.84554 0 827893 -311.84554 -311.84554 0.00097613151 0.00070920906 0.0009147519 0.0013044336 -311.84554 0 Loop time of 14.4428 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.845495977 -311.845540155 -311.845540155 Force two-norm initial, final = 0.114496 2.66857e-06 Force max component initial, final = 0.0801621 1.58785e-06 Final line search alpha, max atom move = 1 1.58785e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.068 | 13.068 | 13.068 | 0.0 | 90.48 Neigh | 0.056445 | 0.056445 | 0.056445 | 0.0 | 0.39 Comm | 0.27795 | 0.27795 | 0.27795 | 0.0 | 1.92 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.01 Other | | 1.039 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827893 -311.86425 -311.86425 0.30511462 4.6713584 91.512608 -95.268623 -311.86425 0 827900 -311.86432 -311.86432 7.749535 10.581321 17.71131 -5.0440254 -311.86432 0 828000 -311.86433 -311.86433 0.81140199 -0.16518526 3.0989448 -0.4995536 -311.86433 0 828100 -311.86433 -311.86433 -0.22963406 -0.47673248 -0.29788169 0.085712011 -311.86433 0 828200 -311.86433 -311.86433 -0.057496083 -0.0024673911 0.0286219 -0.19864276 -311.86433 0 828300 -311.86433 -311.86433 0.015274461 0.012237865 0.024678937 0.0089065804 -311.86433 0 828400 -311.86433 -311.86433 0.0010000613 0.00086690297 0.0017425797 0.00039070124 -311.86433 0 828500 -311.86433 -311.86433 1.179979e-05 -3.7295221e-07 -0.0002177196 0.00025349193 -311.86433 0 828546 -311.86433 -311.86433 1.4867635e-06 5.5332273e-06 2.0223853e-06 -3.0953222e-06 -311.86433 0 Loop time of 10.7089 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.864252928 -311.864334738 -311.864334738 Force two-norm initial, final = 0.165584 1.27092e-08 Force max component initial, final = 0.115971 6.73572e-09 Final line search alpha, max atom move = 1 6.73572e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7377 | 9.7377 | 9.7377 | 0.0 | 90.93 Neigh | 0.11131 | 0.11131 | 0.11131 | 0.0 | 1.04 Comm | 0.17278 | 0.17278 | 0.17278 | 0.0 | 1.61 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.01 Other | | 0.6855 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 828546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828546 -311.90273 -311.90273 -52.733393 34.680149 53.0849 -245.96523 -311.90273 0 828600 -311.90318 -311.90318 2.2929521 2.8865165 -2.9487592 6.9410989 -311.90318 0 828700 -311.90319 -311.90319 -2.9195401 -2.3678732 -6.2188718 -0.17187519 -311.90319 0 828800 -311.90319 -311.90319 0.19841751 -0.10526802 0.12526283 0.57525772 -311.90319 0 828900 -311.90319 -311.90319 -0.00053423898 -0.00062917382 2.8090214e-06 -0.00097635214 -311.90319 0 829000 -311.90319 -311.90319 -1.1665406e-05 0.00036373925 1.5342673e-05 -0.00041407814 -311.90319 0 829009 -311.90319 -311.90319 -3.1634934e-05 -0.00010990129 -9.8593085e-05 0.00011358957 -311.90319 0 Loop time of 7.73436 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.902727238 -311.903191317 -311.903191317 Force two-norm initial, final = 0.3217 3.39176e-07 Force max component initial, final = 0.299412 1.38275e-07 Final line search alpha, max atom move = 1 1.38275e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9732 | 6.9732 | 6.9732 | 0.0 | 90.16 Neigh | 0.15685 | 0.15685 | 0.15685 | 0.0 | 2.03 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 1.55 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.021205 | 0.021205 | 0.021205 | 0.0 | 0.27 Other | | 0.4632 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829009 -311.96142 -311.96142 -120.00975 59.155215 -2.0404418 -417.14403 -311.96142 0 829100 -311.96257 -311.96257 -2.2933516 -12.666957 -7.9368524 13.723755 -311.96257 0 829200 -311.96258 -311.96258 0.20356787 0.85215817 -0.18607786 -0.055376699 -311.96258 0 829300 -311.96258 -311.96258 0.61017349 0.48720221 0.72086816 0.62245008 -311.96258 0 829400 -311.96258 -311.96258 -0.57540872 -1.0517816 -0.22107856 -0.45336598 -311.96258 0 829500 -311.96258 -311.96258 0.033563477 0.052164276 -0.033101606 0.081627762 -311.96258 0 829600 -311.96258 -311.96258 0.0040065686 0.0094859744 -0.018117722 0.020651454 -311.96258 0 829700 -311.96258 -311.96258 0.0018729716 -0.00015533678 0.0018793443 0.0038949072 -311.96258 0 829800 -311.96258 -311.96258 3.4635247e-07 -1.8925889e-05 6.6652543e-06 1.3299692e-05 -311.96258 0 829889 -311.96258 -311.96258 -5.3807966e-08 -5.9916993e-08 -5.6052966e-08 -4.5453938e-08 -311.96258 0 Loop time of 14.7184 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.961422242 -311.962575673 -311.962575673 Force two-norm initial, final = 0.530614 1.47728e-10 Force max component initial, final = 0.507736 7.29119e-11 Final line search alpha, max atom move = 1 7.29119e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.253 | 13.253 | 13.253 | 0.0 | 90.04 Neigh | 0.39605 | 0.39605 | 0.39605 | 0.0 | 2.69 Comm | 0.27627 | 0.27627 | 0.27627 | 0.0 | 1.88 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.15 Other | | 0.7705 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 829889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829889 -312.03919 -312.03919 -144.35609 142.00683 -34.617791 -540.4573 -312.03919 0 829900 -312.04076 -312.04076 -67.657892 -107.92122 2.5602948 -97.612755 -312.04076 0 830000 -312.04114 -312.04114 -15.689785 -0.67462734 -39.348429 -7.0462987 -312.04114 0 830100 -312.04117 -312.04117 -0.66677076 -2.6748133 2.0493502 -1.3748492 -312.04117 0 830200 -312.04117 -312.04117 -0.27307916 -0.070685056 0.39428078 -1.1428332 -312.04117 0 830300 -312.04117 -312.04117 -0.047643673 0.064299017 -0.062871301 -0.14435874 -312.04117 0 830400 -312.04117 -312.04117 -0.013595043 0.00074720708 -0.10525042 0.063718085 -312.04117 0 830500 -312.04117 -312.04117 0.0018275635 0.0068894678 -0.00030337631 -0.0011034011 -312.04117 0 830600 -312.04117 -312.04117 -0.00032202707 -0.00018651074 -0.00050083869 -0.00027873177 -312.04117 0 830700 -312.04117 -312.04117 -1.5285979e-08 1.2778148e-07 2.8385474e-07 -4.5749415e-07 -312.04117 0 830793 -312.04117 -312.04117 -7.2479655e-10 -1.8124747e-09 -3.1841251e-09 2.8222102e-09 -312.04117 0 Loop time of 15.3445 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.0391872 -312.041174337 -312.041174337 Force two-norm initial, final = 0.704204 7.24393e-12 Force max component initial, final = 0.657695 3.87421e-12 Final line search alpha, max atom move = 1 3.87421e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.675 | 13.675 | 13.675 | 0.0 | 89.12 Neigh | 0.48667 | 0.48667 | 0.48667 | 0.0 | 3.17 Comm | 0.30105 | 0.30105 | 0.30105 | 0.0 | 1.96 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.14 Other | | 0.859 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 830793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830793 -312.13416 -312.13416 -124.92654 219.60341 42.182858 -636.56589 -312.13416 0 830800 -312.13607 -312.13607 41.537123 -18.497556 66.4727 76.636223 -312.13607 0 830900 -312.13694 -312.13694 4.1292043 -2.0980393 14.911369 -0.42571664 -312.13694 0 831000 -312.13699 -312.13699 2.0598537 2.7352575 -0.026509102 3.4708129 -312.13699 0 831100 -312.13699 -312.13699 -1.035824 -1.6891786 0.077599113 -1.4958925 -312.13699 0 831200 -312.13699 -312.13699 1.3048903 1.9949411 1.1791821 0.74054771 -312.13699 0 831300 -312.13699 -312.13699 0.0032486624 0.011686822 -0.013817395 0.01187656 -312.13699 0 831385 -312.13699 -312.13699 -0.00030606906 -0.0010203274 0.00057969906 -0.00047757889 -312.13699 0 Loop time of 10.2845 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.134159604 -312.136988576 -312.136988576 Force two-norm initial, final = 0.847696 2.62428e-06 Force max component initial, final = 0.774459 1.24086e-06 Final line search alpha, max atom move = 1 1.24086e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.018 | 9.018 | 9.018 | 0.0 | 87.69 Neigh | 0.44685 | 0.44685 | 0.44685 | 0.0 | 4.34 Comm | 0.16045 | 0.16045 | 0.16045 | 0.0 | 1.56 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.21 Other | | 0.6372 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 831385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831385 -312.24359 -312.24359 -141.19634 244.93467 58.924547 -727.44824 -312.24359 0 831400 -312.24665 -312.24665 41.286287 -108.57138 133.59737 98.832873 -312.24665 0 831500 -312.24738 -312.24738 28.384485 59.251628 11.010999 14.890828 -312.24738 0 831600 -312.24741 -312.24741 -0.69186555 0.87997582 -1.4261464 -1.5294261 -312.24741 0 831700 -312.24741 -312.24741 -0.12525922 -0.59074383 0.12139268 0.093573488 -312.24741 0 831800 -312.24741 -312.24741 -0.7718457 -1.0100623 -0.65494727 -0.65052757 -312.24741 0 831900 -312.24741 -312.24741 -0.0057839929 0.052080299 -0.019786828 -0.049645449 -312.24741 0 832000 -312.24741 -312.24741 -0.0076076395 0.039363512 -0.029082379 -0.033104051 -312.24741 0 832100 -312.24741 -312.24741 -0.0017830785 -0.0019278865 -0.0014843636 -0.0019369854 -312.24741 0 832200 -312.24741 -312.24741 -1.9810028e-05 -2.3904713e-05 -1.7646267e-05 -1.7879103e-05 -312.24741 0 832300 -312.24741 -312.24741 4.7855404e-09 4.9083283e-08 4.3839311e-08 -7.8565973e-08 -312.24741 0 832400 -312.24741 -312.24741 1.4610943e-08 2.1286187e-08 1.741118e-08 5.1354625e-09 -312.24741 0 832446 -312.24741 -312.24741 -1.0000082e-09 5.1230937e-10 -1.1613406e-09 -2.3509935e-09 -312.24741 0 Loop time of 17.971 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 = -312.243594627 -312.247412878 -312.247412878 Force two-norm initial, final = 0.967673 4.66338e-12 Force max component initial, final = 0.884824 2.85995e-12 Final line search alpha, max atom move = 1 2.85995e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.049 | 16.049 | 16.049 | 0.0 | 89.30 Neigh | 0.62846 | 0.62846 | 0.62846 | 0.0 | 3.50 Comm | 0.33491 | 0.33491 | 0.33491 | 0.0 | 1.86 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0025842 | 0.0025842 | 0.0025842 | 0.0 | 0.01 Other | | 0.9556 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832446 -312.36517 -312.36517 -167.44806 254.76432 43.830951 -800.93945 -312.36517 0 832500 -312.3696 -312.3696 -26.015922 -5.3607493 -62.729007 -9.958009 -312.3696 0 832600 -312.36991 -312.36991 -7.7260892 -18.516264 -2.5271382 -2.1348654 -312.36991 0 832700 -312.36991 -312.36991 0.36498353 -0.82150225 1.2825419 0.63391094 -312.36991 0 832800 -312.36991 -312.36991 -0.74686878 -0.836714 -0.77508156 -0.62881077 -312.36991 0 832895 -312.36991 -312.36991 0.00074592211 -0.0022270672 0.003097769 0.0013670645 -312.36991 0 Loop time of 7.94645 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.365172523 -312.36991438 -312.36991438 Force two-norm initial, final = 1.05882 1.11465e-05 Force max component initial, final = 0.973944 3.76606e-06 Final line search alpha, max atom move = 1 3.76606e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7228 | 6.7228 | 6.7228 | 0.0 | 84.60 Neigh | 0.60642 | 0.60642 | 0.60642 | 0.0 | 7.63 Comm | 0.22618 | 0.22618 | 0.22618 | 0.0 | 2.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.01 Other | | 0.3898 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 108 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 : 832895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832895 -312.49519 -312.49519 -175.11257 250.82572 66.558999 -842.72243 -312.49519 0 832900 -312.49876 -312.49876 -31.123983 0.15158812 -128.59129 35.067749 -312.49876 0 833000 -312.50062 -312.50062 18.223923 -30.230586 27.146542 57.755813 -312.50062 0 833100 -312.50077 -312.50077 -0.81143654 1.2044348 -3.5031971 -0.13554734 -312.50077 0 833200 -312.50078 -312.50078 -2.5974891 -2.3593526 -6.0679081 0.63479329 -312.50078 0 833300 -312.50078 -312.50078 2.2252367 0.82293162 2.2936963 3.5590822 -312.50078 0 833400 -312.50078 -312.50078 0.34690044 0.69780438 1.495522 -1.1526251 -312.50078 0 833500 -312.50078 -312.50078 0.21738247 0.13549219 0.11166658 0.40498862 -312.50078 0 833600 -312.50078 -312.50078 8.2357088e-05 0.0040058275 -0.0034199137 -0.0003388425 -312.50078 0 833605 -312.50078 -312.50078 -0.04346537 0.0052974084 -0.089688231 -0.046005287 -312.50078 0 Loop time of 12.5166 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.495191559 -312.500782148 -312.500782148 Force two-norm initial, final = 1.11021 0.000123145 Force max component initial, final = 1.02445 0.000108997 Final line search alpha, max atom move = 1 0.000108997 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.7 | 10.7 | 10.7 | 0.0 | 85.49 Neigh | 0.76584 | 0.76584 | 0.76584 | 0.0 | 6.12 Comm | 0.38122 | 0.38122 | 0.38122 | 0.0 | 3.05 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.01 Other | | 0.6674 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 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 : 833605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833605 -312.62993 -312.62993 -204.93645 228.63268 82.479756 -925.92178 -312.62993 0 833700 -312.6365 -312.6365 7.5539325 7.1729633 7.2183899 8.2704441 -312.6365 0 833800 -312.63657 -312.63657 -1.1095032 -1.2216315 -0.62575694 -1.4811212 -312.63657 0 833900 -312.63657 -312.63657 -1.3541699 -2.4537291 -1.7377218 0.12894116 -312.63657 0 834000 -312.63658 -312.63658 -0.14289136 -0.83568656 2.5187259 -2.1117134 -312.63658 0 834100 -312.63658 -312.63658 0.0026539487 0.98070872 -0.51354018 -0.45920669 -312.63658 0 834200 -312.63658 -312.63658 0.015763271 -0.035248795 0.029009067 0.053529543 -312.63658 0 834300 -312.63658 -312.63658 -0.013521275 0.051078756 -0.054410488 -0.037232091 -312.63658 0 834400 -312.63658 -312.63658 -6.9905798e-05 -0.0001113446 -0.0001015805 3.2077138e-06 -312.63658 0 834467 -312.63658 -312.63658 2.3267782e-07 -1.9305286e-07 -7.0731641e-07 1.5984027e-06 -312.63658 0 Loop time of 14.6698 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.629929982 -312.636576588 -312.636576588 Force two-norm initial, final = 1.20174 7.18361e-09 Force max component initial, final = 1.12519 1.94284e-09 Final line search alpha, max atom move = 1 1.94284e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.151 | 13.151 | 13.151 | 0.0 | 89.65 Neigh | 0.54418 | 0.54418 | 0.54418 | 0.0 | 3.71 Comm | 0.39268 | 0.39268 | 0.39268 | 0.0 | 2.68 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.02215 | 0.02215 | 0.02215 | 0.0 | 0.15 Other | | 0.5596 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 102 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 : 834467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834467 -312.76508 -312.76508 -201.81202 183.62931 112.82543 -901.8908 -312.76508 0 834500 -312.77052 -312.77052 -47.884647 -89.425714 34.477466 -88.705692 -312.77052 0 834600 -312.77113 -312.77113 11.864666 24.527759 -7.5922408 18.658479 -312.77113 0 834700 -312.77118 -312.77118 -3.7537883 -4.8941328 -4.8240494 -1.5431828 -312.77118 0 834800 -312.77118 -312.77118 0.6140316 1.1074006 2.6057082 -1.871014 -312.77118 0 834900 -312.77118 -312.77118 -0.073011361 -0.12957275 0.057346473 -0.1468078 -312.77118 0 835000 -312.77118 -312.77118 -0.00078582643 -0.0046896118 0.00061936154 0.001712771 -312.77118 0 835023 -312.77118 -312.77118 0.00088404113 -0.0020336139 0.0053864224 -0.00070068505 -312.77118 0 Loop time of 9.70707 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.765082122 -312.771184607 -312.771184607 Force two-norm initial, final = 1.16472 7.49792e-06 Force max component initial, final = 1.09549 6.54055e-06 Final line search alpha, max atom move = 1 6.54055e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5004 | 8.5004 | 8.5004 | 0.0 | 87.57 Neigh | 0.55242 | 0.55242 | 0.55242 | 0.0 | 5.69 Comm | 0.30395 | 0.30395 | 0.30395 | 0.0 | 3.13 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.22 Other | | 0.3286 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 106 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835023 -312.89188 -312.89188 -203.4275 115.23129 109.45831 -834.9721 -312.89188 0 835100 -312.89728 -312.89728 0.6831305 -0.75223099 14.721316 -11.919694 -312.89728 0 835200 -312.89733 -312.89733 1.83292 -1.4626762 3.3948868 3.5665495 -312.89733 0 835300 -312.89733 -312.89733 -1.7316107 -2.6542636 -0.17236707 -2.3682014 -312.89733 0 835400 -312.89734 -312.89734 -0.40697077 0.75595738 -1.0125251 -0.9643446 -312.89734 0 835500 -312.89734 -312.89734 0.0010608795 0.0011108882 0.011844097 -0.009772347 -312.89734 0 835540 -312.89734 -312.89734 -8.8183047e-06 -0.0037721936 0.00044165682 0.0033040819 -312.89734 0 Loop time of 9.04871 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.891876971 -312.897335488 -312.897335488 Force two-norm initial, final = 1.06966 8.0618e-06 Force max component initial, final = 1.01388 4.5782e-06 Final line search alpha, max atom move = 1 4.5782e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9357 | 7.9357 | 7.9357 | 0.0 | 87.70 Neigh | 0.36587 | 0.36587 | 0.36587 | 0.0 | 4.04 Comm | 0.17125 | 0.17125 | 0.17125 | 0.0 | 1.89 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.24 Other | | 0.5543 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 835540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835540 -313.00416 -313.00416 -238.64396 9.6774604 181.73807 -907.34741 -313.00416 0 835600 -313.0091 -313.0091 -25.160508 -8.5788741 -148.39 81.48735 -313.0091 0 835700 -313.00932 -313.00932 -22.216421 -29.437169 -36.214673 -0.99742013 -313.00932 0 835800 -313.00934 -313.00934 1.1163676 2.7298384 -0.67975134 1.2990158 -313.00934 0 835900 -313.00934 -313.00934 0.63797936 0.36282459 0.87880751 0.67230598 -313.00934 0 836000 -313.00934 -313.00934 -0.1341121 1.1076415 0.34673894 -1.8567168 -313.00934 0 836100 -313.00934 -313.00934 0.03330804 0.17343533 -0.081703265 0.0081920534 -313.00934 0 836200 -313.00934 -313.00934 0.00061803161 -4.9282649e-05 0.0013813877 0.00052198972 -313.00934 0 836247 -313.00934 -313.00934 -3.2656897e-05 0.00067138918 -0.00083485888 6.5499008e-05 -313.00934 0 Loop time of 12.4137 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.004160951 -313.009344593 -313.009344593 Force two-norm initial, final = 1.15178 1.39968e-06 Force max component initial, final = 1.10143 1.01294e-06 Final line search alpha, max atom move = 1 1.01294e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.786 | 10.786 | 10.786 | 0.0 | 86.89 Neigh | 0.69391 | 0.69391 | 0.69391 | 0.0 | 5.59 Comm | 0.22413 | 0.22413 | 0.22413 | 0.0 | 1.81 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.01 Other | | 0.7082 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 133 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 : 836247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836247 -313.09757 -313.09757 -201.9715 -115.19821 219.42107 -710.13736 -313.09757 0 836300 -313.10116 -313.10116 25.294445 56.855777 4.3691986 14.65836 -313.10116 0 836400 -313.10142 -313.10142 -1.6328089 -6.0468942 -2.9020436 4.050511 -313.10142 0 836500 -313.10143 -313.10143 1.6631146 0.90332503 2.6229519 1.4630667 -313.10143 0 836600 -313.10144 -313.10144 -0.39883827 0.78602707 0.62858946 -2.6111313 -313.10144 0 836700 -313.10144 -313.10144 0.12124222 0.14769656 0.095736479 0.12029364 -313.10144 0 836800 -313.10144 -313.10144 0.1095797 0.079907343 0.11305574 0.13577602 -313.10144 0 836900 -313.10144 -313.10144 0.0019159956 0.0018853688 0.00078832909 0.0030742888 -313.10144 0 837000 -313.10144 -313.10144 -2.9369488e-06 -5.647154e-06 -9.450192e-06 6.2864995e-06 -313.10144 0 Loop time of 13.0939 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.097571277 -313.101435842 -313.101435842 Force two-norm initial, final = 0.936215 7.00931e-08 Force max component initial, final = 0.861736 1.43936e-08 Final line search alpha, max atom move = 1 1.43936e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.533 | 11.533 | 11.533 | 0.0 | 88.08 Neigh | 0.54269 | 0.54269 | 0.54269 | 0.0 | 4.14 Comm | 0.34793 | 0.34793 | 0.34793 | 0.0 | 2.66 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.01 Other | | 0.6684 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 837000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837000 -313.16796 -313.16796 -177.09028 -274.70076 218.85379 -475.42387 -313.16796 0 837100 -313.16981 -313.16981 -16.788373 -56.664568 -25.507623 31.807072 -313.16981 0 837200 -313.16983 -313.16983 0.7762067 0.089754227 0.54539938 1.6934665 -313.16983 0 837300 -313.16983 -313.16983 0.40059089 -0.026718048 0.69792918 0.53056153 -313.16983 0 837400 -313.16983 -313.16983 -1.8188232 -0.54669366 -0.40420396 -4.5055718 -313.16983 0 837500 -313.16983 -313.16983 0.97091584 0.86275849 0.23248512 1.8175039 -313.16983 0 837600 -313.16983 -313.16983 -0.27309052 -0.038953571 -0.12716824 -0.65314975 -313.16983 0 837700 -313.16983 -313.16983 0.11836284 0.18505587 0.13903629 0.03099636 -313.16983 0 837800 -313.16983 -313.16983 0.0085065966 0.019005875 -0.032679291 0.039193206 -313.16983 0 837900 -313.16983 -313.16983 -9.1079121e-05 6.0085286e-05 -0.00039858734 6.5264692e-05 -313.16983 0 838000 -313.16983 -313.16983 6.0960369e-07 5.7442288e-07 3.4336675e-07 9.1102146e-07 -313.16983 0 838052 -313.16983 -313.16983 4.4082802e-08 -1.018959e-07 -1.4176754e-07 3.7591185e-07 -313.16983 0 Loop time of 17.8612 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.1679633 -313.169826946 -313.169826946 Force two-norm initial, final = 0.733707 7.96659e-10 Force max component initial, final = 0.576721 4.56025e-10 Final line search alpha, max atom move = 1 4.56025e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.227 | 16.227 | 16.227 | 0.0 | 90.85 Neigh | 0.35056 | 0.35056 | 0.35056 | 0.0 | 1.96 Comm | 0.2861 | 0.2861 | 0.2861 | 0.0 | 1.60 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.022508 | 0.022508 | 0.022508 | 0.0 | 0.13 Other | | 0.9745 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 65 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 : 838052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838052 -313.20973 -313.20973 -50.432677 -244.38554 329.31804 -236.23053 -313.20973 0 838100 -313.21029 -313.21029 -5.7148737 -6.175462 -14.972298 4.0031389 -313.21029 0 838200 -313.21033 -313.21033 0.27651974 0.67032211 0.59164605 -0.43240894 -313.21033 0 838300 -313.21033 -313.21033 -0.20219955 -0.32124225 0.21041759 -0.49577401 -313.21033 0 838400 -313.21033 -313.21033 0.002444618 0.16275834 -0.055756703 -0.099667781 -313.21033 0 838500 -313.21033 -313.21033 0.00063272903 0.00048969202 0.00077610518 0.00063238988 -313.21033 0 838600 -313.21033 -313.21033 1.5508651e-07 1.2946146e-07 1.2381075e-07 2.119873e-07 -313.21033 0 838700 -313.21033 -313.21033 5.344072e-09 -2.928587e-08 1.710764e-08 2.8210446e-08 -313.21033 0 838714 -313.21033 -313.21033 -2.7166953e-08 -2.2438293e-08 -2.5290425e-08 -3.3772141e-08 -313.21033 0 Loop time of 11.2795 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.209731176 -313.210328064 -313.210328064 Force two-norm initial, final = 0.580401 5.89147e-11 Force max component initial, final = 0.399382 4.09612e-11 Final line search alpha, max atom move = 1 4.09612e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.112 | 10.112 | 0.0 | 89.65 Neigh | 0.31891 | 0.31891 | 0.31891 | 0.0 | 2.83 Comm | 0.21238 | 0.21238 | 0.21238 | 0.0 | 1.88 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.01 Other | | 0.6347 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 52 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 : 838714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838714 -313.22266 -313.22266 -15.575066 -318.33172 344.09038 -72.483855 -313.22266 0 838800 -313.22285 -313.22285 1.7218147 0.78126837 3.4274245 0.95675127 -313.22285 0 838900 -313.22285 -313.22285 0.044908047 0.97772277 -0.93802099 0.09502236 -313.22285 0 839000 -313.22285 -313.22285 -0.76449036 -1.4435355 0.46440258 -1.3143382 -313.22285 0 839100 -313.22285 -313.22285 0.12558058 -0.10435582 0.32251682 0.15858072 -313.22285 0 839168 -313.22285 -313.22285 0.0037535903 0.0006309934 0.0029086688 0.0077211087 -313.22285 0 Loop time of 7.57596 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.222657567 -313.222854425 -313.222854425 Force two-norm initial, final = 0.576 1.50654e-05 Force max component initial, final = 0.417269 9.36344e-06 Final line search alpha, max atom move = 1 9.36344e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9685 | 6.9685 | 6.9685 | 0.0 | 91.98 Neigh | 0.050597 | 0.050597 | 0.050597 | 0.0 | 0.67 Comm | 0.13782 | 0.13782 | 0.13782 | 0.0 | 1.82 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.01 Other | | 0.418 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 839168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839168 -313.21144 -313.21144 14.610735 -366.75039 344.1209 66.461687 -313.21144 0 839200 -313.21164 -313.21164 2.8250196 3.5085606 0.844029 4.1224692 -313.21164 0 839300 -313.21165 -313.21165 -0.16894107 0.0047826154 -0.67472125 0.16311542 -313.21165 0 839400 -313.21165 -313.21165 0.10235707 0.15984244 0.067516383 0.079712404 -313.21165 0 839478 -313.21165 -313.21165 -0.0012940923 0.035844693 0.038344415 -0.078071384 -313.21165 0 Loop time of 5.15482 on 1 procs for 310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.211443828 -313.211645941 -313.211645941 Force two-norm initial, final = 0.615746 0.000116095 Force max component initial, final = 0.444738 9.46705e-05 Final line search alpha, max atom move = 1 9.46705e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5633 | 4.5633 | 4.5633 | 0.0 | 88.52 Neigh | 0.069747 | 0.069747 | 0.069747 | 0.0 | 1.35 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 2.61 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.01 Other | | 0.3865 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 839478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839478 -313.18254 -313.18254 77.803268 -306.33309 337.37811 202.36479 -313.18254 0 839500 -313.18289 -313.18289 -3.1346046 30.925754 -8.8110067 -31.518561 -313.18289 0 839600 -313.18297 -313.18297 -8.5938868 -12.587079 -4.5322583 -8.6623226 -313.18297 0 839700 -313.18297 -313.18297 1.7811352 1.7921578 0.85562146 2.6956264 -313.18297 0 839800 -313.18297 -313.18297 -0.096062463 -0.21908994 -0.048110914 -0.020986538 -313.18297 0 839900 -313.18297 -313.18297 -0.0021011632 -0.012627918 0.022856016 -0.016531588 -313.18297 0 840000 -313.18297 -313.18297 -3.073959e-07 -1.5858329e-06 2.3657012e-07 4.2707507e-07 -313.18297 0 840080 -313.18297 -313.18297 -1.1632768e-07 -3.0756477e-07 -4.9927089e-07 4.5785263e-07 -313.18297 0 Loop time of 10.12 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.182536174 -313.182971404 -313.182971404 Force two-norm initial, final = 0.608218 9.99985e-10 Force max component initial, final = 0.409128 6.05328e-10 Final line search alpha, max atom move = 1 6.05328e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.055 | 9.055 | 9.055 | 0.0 | 89.48 Neigh | 0.30085 | 0.30085 | 0.30085 | 0.0 | 2.97 Comm | 0.1844 | 0.1844 | 0.1844 | 0.0 | 1.82 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.017567 | 0.017567 | 0.017567 | 0.0 | 0.17 Other | | 0.5619 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 840080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840080 -313.14615 -313.14615 112.34112 -245.51047 316.34529 266.18854 -313.14615 0 840100 -313.14671 -313.14671 4.1167921 -1.1042731 24.938466 -11.483817 -313.14671 0 840200 -313.14678 -313.14678 -2.1491842 -3.142191 -4.5160932 1.2107318 -313.14678 0 840300 -313.14678 -313.14678 -0.46779876 0.29279053 -2.566013 0.86982616 -313.14678 0 840400 -313.14678 -313.14678 0.69693036 0.72951594 1.2040892 0.15718593 -313.14678 0 840500 -313.14678 -313.14678 -0.056725332 -0.00064722541 -0.065495476 -0.10403329 -313.14678 0 840600 -313.14678 -313.14678 -0.068543784 -0.044574972 -0.058519834 -0.10253655 -313.14678 0 840700 -313.14678 -313.14678 0.0097061515 0.029624227 -0.0016792418 0.0011734691 -313.14678 0 840800 -313.14678 -313.14678 -2.2732102e-05 0.00098850699 -0.0011104311 5.3727816e-05 -313.14678 0 840900 -313.14678 -313.14678 -4.6285226e-08 3.387665e-07 -7.9476956e-07 3.1714738e-07 -313.14678 0 840955 -313.14678 -313.14678 4.6709117e-08 2.3269505e-07 -1.3042103e-07 3.7853332e-08 -313.14678 0 Loop time of 14.7877 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.146151817 -313.146781063 -313.146781063 Force two-norm initial, final = 0.589783 7.38821e-10 Force max component initial, final = 0.383661 2.82329e-10 Final line search alpha, max atom move = 1 2.82329e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.496 | 13.496 | 13.496 | 0.0 | 91.26 Neigh | 0.41143 | 0.41143 | 0.41143 | 0.0 | 2.78 Comm | 0.28877 | 0.28877 | 0.28877 | 0.0 | 1.95 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.022216 | 0.022216 | 0.022216 | 0.0 | 0.15 Other | | 0.5692 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 840955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840955 -313.10846 -313.10846 59.014396 -357.2707 259.37872 274.93516 -313.10846 0 841000 -313.10913 -313.10913 10.812854 5.3596983 11.001073 16.077791 -313.10913 0 841100 -313.10925 -313.10925 -0.81094206 2.4006828 -4.8919087 0.058399727 -313.10925 0 841200 -313.10925 -313.10925 -0.87212582 -1.982378 1.0435843 -1.6775839 -313.10925 0 841300 -313.10925 -313.10925 -1.5108433 1.0508338 -5.539162 -0.044201718 -313.10925 0 841400 -313.10925 -313.10925 -0.0014358409 0.10989208 -0.10073726 -0.013462337 -313.10925 0 841500 -313.10925 -313.10925 0.0040715936 0.0059296845 0.019680966 -0.01339587 -313.10925 0 841534 -313.10925 -313.10925 0.0093969221 0.010559253 0.0039725529 0.01365896 -313.10925 0 Loop time of 9.99054 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.108455693 -313.109254355 -313.109254355 Force two-norm initial, final = 0.636983 2.80828e-05 Force max component initial, final = 0.433375 1.65666e-05 Final line search alpha, max atom move = 1 1.65666e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0583 | 9.0583 | 9.0583 | 0.0 | 90.67 Neigh | 0.34457 | 0.34457 | 0.34457 | 0.0 | 3.45 Comm | 0.22195 | 0.22195 | 0.22195 | 0.0 | 2.22 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.01 Other | | 0.3643 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841534 -313.07467 -313.07467 13.336511 -353.95573 205.621 188.34426 -313.07467 0 841600 -313.0751 -313.0751 -1.1958544 0.80810569 7.3218759 -11.717545 -313.0751 0 841700 -313.07511 -313.07511 -3.7335499 -4.9655268 -5.7657725 -0.46935051 -313.07511 0 841800 -313.07511 -313.07511 -0.32310359 -0.74455797 -0.68741382 0.46266102 -313.07511 0 841900 -313.07511 -313.07511 0.022920392 -0.17162568 0.10027466 0.1401122 -313.07511 0 842000 -313.07511 -313.07511 -2.641094e-06 3.6836427e-05 -6.493433e-05 2.0174621e-05 -313.07511 0 842005 -313.07511 -313.07511 -0.00015908386 -0.00024448616 -1.5723428e-05 -0.00021704199 -313.07511 0 Loop time of 8.07931 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.074673063 -313.075113057 -313.075113057 Force two-norm initial, final = 0.55231 3.98773e-07 Force max component initial, final = 0.429426 2.96714e-07 Final line search alpha, max atom move = 1 2.96714e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1593 | 7.1593 | 7.1593 | 0.0 | 88.61 Neigh | 0.38033 | 0.38033 | 0.38033 | 0.0 | 4.71 Comm | 0.1458 | 0.1458 | 0.1458 | 0.0 | 1.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.01 Other | | 0.3927 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842005 -313.04731 -313.04731 112.88619 -196.05959 160.91155 373.80661 -313.04731 0 842100 -313.04801 -313.04801 6.9199537 17.48237 14.056959 -10.779468 -313.04801 0 842200 -313.04803 -313.04803 -0.48210416 0.066541443 -4.7409949 3.228141 -313.04803 0 842300 -313.04803 -313.04803 1.932907 2.5263462 2.8596205 0.4127543 -313.04803 0 842400 -313.04803 -313.04803 0.16598673 -0.52237321 0.40514428 0.61518913 -313.04803 0 842500 -313.04803 -313.04803 0.015336781 -0.11231536 -0.054354293 0.21268 -313.04803 0 842600 -313.04803 -313.04803 0.0015930876 0.076099138 -0.027089852 -0.044230023 -313.04803 0 842700 -313.04803 -313.04803 0.0052543709 -0.013923436 -0.0034987763 0.033185325 -313.04803 0 842755 -313.04803 -313.04803 0.0013326988 0.0016308914 0.0011610618 0.0012061433 -313.04803 0 Loop time of 12.7515 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.04730626 -313.048033607 -313.048033607 Force two-norm initial, final = 0.553465 5.67577e-06 Force max component initial, final = 0.453519 1.97934e-06 Final line search alpha, max atom move = 1 1.97934e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.6 | 11.6 | 0.0 | 90.97 Neigh | 0.30752 | 0.30752 | 0.30752 | 0.0 | 2.41 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 1.26 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.01 Other | | 0.6817 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842755 -313.02999 -313.02999 20.632001 -144.64928 94.944906 111.60038 -313.02999 0 842800 -313.03012 -313.03012 1.8176456 -2.0289797 5.2416391 2.2402773 -313.03012 0 842900 -313.03012 -313.03012 0.89103769 0.15150683 1.8552874 0.66631884 -313.03012 0 843000 -313.03012 -313.03012 0.74879238 1.6879379 0.083716552 0.47472272 -313.03012 0 843100 -313.03012 -313.03012 0.79222312 0.94807996 0.57258466 0.85600473 -313.03012 0 843200 -313.03012 -313.03012 -0.040348448 -0.065624638 -0.084183176 0.028762469 -313.03012 0 843300 -313.03012 -313.03012 -0.0064858093 0.097750413 -0.066596781 -0.05061106 -313.03012 0 843400 -313.03012 -313.03012 -0.015194108 -0.0042501096 -0.0045792452 -0.03675297 -313.03012 0 843500 -313.03012 -313.03012 1.214008e-05 -5.9348284e-05 8.9434169e-05 6.3343562e-06 -313.03012 0 843577 -313.03012 -313.03012 -2.0380407e-08 -2.9979167e-07 -2.3458513e-07 4.7323558e-07 -313.03012 0 Loop time of 13.6237 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.029990845 -313.030122634 -313.030122634 Force two-norm initial, final = 0.25373 7.40509e-10 Force max component initial, final = 0.175521 5.74213e-10 Final line search alpha, max atom move = 1 5.74213e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.497 | 12.497 | 12.497 | 0.0 | 91.73 Neigh | 0.047711 | 0.047711 | 0.047711 | 0.0 | 0.35 Comm | 0.31191 | 0.31191 | 0.31191 | 0.0 | 2.29 Output | 0.020734 | 0.020734 | 0.020734 | 0.0 | 0.15 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.01 Other | | 0.7445 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 843577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843577 -313.0229 -313.0229 21.67311 -18.79868 36.926841 46.89117 -313.0229 0 843600 -313.02292 -313.02292 1.8540683 1.506226 1.2387831 2.8171959 -313.02292 0 843700 -313.02293 -313.02293 1.1619421 0.77197226 2.3548574 0.35899653 -313.02293 0 843800 -313.02293 -313.02293 -1.0250776 -0.49580065 -1.0181828 -1.5612495 -313.02293 0 843900 -313.02293 -313.02293 -0.16958001 -0.22589823 -0.3637625 0.08092069 -313.02293 0 844000 -313.02293 -313.02293 0.0020430894 -0.010063654 0.012735148 0.0034577749 -313.02293 0 844003 -313.02293 -313.02293 5.636011e-05 -0.0036815207 -0.006933532 0.010784133 -313.02293 0 Loop time of 7.09297 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.022901884 -313.0229264 -313.0229264 Force two-norm initial, final = 0.078575 2.26657e-05 Force max component initial, final = 0.0569007 1.30862e-05 Final line search alpha, max atom move = 1 1.30862e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5309 | 6.5309 | 6.5309 | 0.0 | 92.08 Neigh | 0.051698 | 0.051698 | 0.051698 | 0.0 | 0.73 Comm | 0.15679 | 0.15679 | 0.15679 | 0.0 | 2.21 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.01 Other | | 0.3525 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844003 -313.02858 -313.02858 -21.626567 -8.760201 -21.480537 -34.638962 -313.02858 0 844100 -313.0286 -313.0286 -0.33820733 -0.59611501 0.75550441 -1.1740114 -313.0286 0 844200 -313.0286 -313.0286 -0.23031216 0.57899206 -0.67499605 -0.5949325 -313.0286 0 844300 -313.0286 -313.0286 0.0032795099 0.368479 0.20635633 -0.56499679 -313.0286 0 844400 -313.0286 -313.0286 -0.010145872 -0.029582206 0.090765228 -0.091620636 -313.0286 0 844496 -313.0286 -313.0286 -0.002067976 -0.0017129966 0.00093693366 -0.0054278649 -313.0286 0 Loop time of 8.15458 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.028582251 -313.028595694 -313.028595694 Force two-norm initial, final = 0.0525743 7.07494e-06 Force max component initial, final = 0.0420344 6.58664e-06 Final line search alpha, max atom move = 1 6.58664e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5253 | 7.5253 | 7.5253 | 0.0 | 92.28 Neigh | 0.0068955 | 0.0068955 | 0.0068955 | 0.0 | 0.08 Comm | 0.10305 | 0.10305 | 0.10305 | 0.0 | 1.26 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.01 Other | | 0.5181 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844496 -313.04562 -313.04562 -21.699066 115.0448 -79.078315 -101.06368 -313.04562 0 844500 -313.04568 -313.04568 50.082974 45.919811 -5.1756715 109.50478 -313.04568 0 844600 -313.04572 -313.04572 -0.017145062 -0.12939242 0.032436646 0.045520593 -313.04572 0 844700 -313.04572 -313.04572 -0.23444298 -0.38491665 -0.12247885 -0.19593343 -313.04572 0 844800 -313.04572 -313.04572 0.038795587 -0.0034583109 0.096970803 0.02287427 -313.04572 0 844900 -313.04572 -313.04572 -0.0002670855 0.0010078647 -0.0016337136 -0.00017540765 -313.04572 0 844943 -313.04572 -313.04572 2.6408514e-05 -0.00024468024 -0.00030088795 0.00062479373 -313.04572 0 Loop time of 7.52196 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.045622905 -313.045718857 -313.045718857 Force two-norm initial, final = 0.212354 9.13551e-07 Force max component initial, final = 0.139603 7.5819e-07 Final line search alpha, max atom move = 1 7.5819e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8189 | 6.8189 | 6.8189 | 0.0 | 90.65 Neigh | 0.092954 | 0.092954 | 0.092954 | 0.0 | 1.24 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 1.57 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.4906 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25253 Ave neighs/atom = 217.698 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844943 -313.07262 -313.07262 -87.258901 118.09196 -157.42311 -222.44555 -313.07262 0 845000 -313.07297 -313.07297 -3.1598061 -5.8711798 -0.78473521 -2.8235031 -313.07297 0 845100 -313.07298 -313.07298 1.7663669 5.0115613 1.0970401 -0.80950082 -313.07298 0 845200 -313.07299 -313.07299 0.73680437 0.51259814 1.3666882 0.3311268 -313.07299 0 845300 -313.07299 -313.07299 0.72967051 0.69419114 1.0170938 0.47772664 -313.07299 0 845365 -313.07299 -313.07299 -0.011533222 0.0092469643 -0.095794883 0.051948251 -313.07299 0 Loop time of 7.27339 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.072620463 -313.072985858 -313.072985858 Force two-norm initial, final = 0.366347 0.000135851 Force max component initial, final = 0.269921 0.000116238 Final line search alpha, max atom move = 1 0.000116238 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4295 | 6.4295 | 6.4295 | 0.0 | 88.40 Neigh | 0.29792 | 0.29792 | 0.29792 | 0.0 | 4.10 Comm | 0.062028 | 0.062028 | 0.062028 | 0.0 | 0.85 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.00 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.01 Other | | 0.4829 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 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 : 845365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845365 -313.10809 -313.10809 -97.753617 189.68352 -212.48662 -270.45776 -313.10809 0 845400 -313.10861 -313.10861 -13.229736 -20.834734 2.5532402 -21.407715 -313.10861 0 845500 -313.10864 -313.10864 -1.3732114 0.86487866 -4.0544618 -0.9300512 -313.10864 0 845600 -313.10864 -313.10864 -0.29113284 -0.18330692 1.6890667 -2.3791583 -313.10864 0 845700 -313.10864 -313.10864 0.25136924 0.24789331 0.26814065 0.23807376 -313.10864 0 845800 -313.10864 -313.10864 0.018790842 0.010648673 0.005008697 0.040715155 -313.10864 0 845900 -313.10864 -313.10864 7.5861491e-06 1.8403452e-06 8.7871206e-06 1.2130981e-05 -313.10864 0 846000 -313.10864 -313.10864 4.8034143e-06 -7.1967584e-06 2.8834758e-05 -7.2277564e-06 -313.10864 0 846100 -313.10864 -313.10864 -9.0334796e-09 9.5128577e-09 1.7956326e-08 -5.4569622e-08 -313.10864 0 846200 -313.10864 -313.10864 -2.5482677e-09 -2.0791485e-09 -1.1451298e-09 -4.4205249e-09 -313.10864 0 846201 -313.10864 -313.10864 5.1996116e-10 -2.2144006e-09 -3.1610945e-09 6.9353786e-09 -313.10864 0 Loop time of 14.0359 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.108086521 -313.108638868 -313.108638868 Force two-norm initial, final = 0.48356 1.13918e-11 Force max component initial, final = 0.328142 8.41484e-12 Final line search alpha, max atom move = 1 8.41484e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.71 | 12.71 | 12.71 | 0.0 | 90.55 Neigh | 0.29754 | 0.29754 | 0.29754 | 0.0 | 2.12 Comm | 0.3351 | 0.3351 | 0.3351 | 0.0 | 2.39 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.01 Other | | 0.6911 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 846201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846201 -313.1477 -313.1477 -48.70542 328.48704 -240.60803 -233.99526 -313.1477 0 846300 -313.14825 -313.14825 -0.18380593 2.7037273 -1.4599 -1.795245 -313.14825 0 846400 -313.14826 -313.14826 0.28089105 -0.75807985 0.55179253 1.0489605 -313.14826 0 846500 -313.14826 -313.14826 -0.57359753 0.7864015 -2.454051 -0.053143087 -313.14826 0 846600 -313.14826 -313.14826 -0.019634681 -0.035384644 -0.11938832 0.095868923 -313.14826 0 846700 -313.14826 -313.14826 -0.0061766975 -0.0057882498 -0.035633716 0.022891873 -313.14826 0 846800 -313.14826 -313.14826 -0.0056605418 -0.0031991616 -0.0064343418 -0.007348122 -313.14826 0 846900 -313.14826 -313.14826 -8.4490487e-05 0.0007015012 -0.00026915406 -0.0006858186 -313.14826 0 847000 -313.14826 -313.14826 4.5444802e-08 1.2095455e-07 -6.6935651e-08 8.2315508e-08 -313.14826 0 847100 -313.14826 -313.14826 -5.2086957e-09 -1.1056698e-08 -4.1352214e-09 -4.3416791e-10 -313.14826 0 847146 -313.14826 -313.14826 -6.6845584e-10 -6.3856094e-10 -1.6374852e-09 2.7067866e-10 -313.14826 0 Loop time of 15.869 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.147697597 -313.148256492 -313.148256492 Force two-norm initial, final = 0.575985 3.29194e-12 Force max component initial, final = 0.398494 1.98678e-12 Final line search alpha, max atom move = 1 1.98678e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.41 | 14.41 | 14.41 | 0.0 | 90.81 Neigh | 0.22458 | 0.22458 | 0.22458 | 0.0 | 1.42 Comm | 0.27122 | 0.27122 | 0.27122 | 0.0 | 1.71 Output | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.11 Modify | 0.059066 | 0.059066 | 0.059066 | 0.0 | 0.37 Other | | 0.887 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 847146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847146 -313.18508 -313.18508 -71.791456 307.53077 -293.43525 -229.46989 -313.18508 0 847200 -313.18563 -313.18563 7.0054156 0.97401883 1.8041018 18.238126 -313.18563 0 847300 -313.18565 -313.18565 -0.046267105 1.9759818 -2.2779387 0.16315553 -313.18565 0 847400 -313.18565 -313.18565 -0.14586374 -0.77398503 -0.24231017 0.57870398 -313.18565 0 847500 -313.18565 -313.18565 -0.24113001 -0.29783268 -0.20169513 -0.22386222 -313.18565 0 847600 -313.18565 -313.18565 -0.0014768713 -0.00083850979 -0.0071642604 0.0035721564 -313.18565 0 847700 -313.18565 -313.18565 -0.00035108344 0.00038132787 -0.00084329568 -0.00059128249 -313.18565 0 847800 -313.18565 -313.18565 -5.5276e-07 -3.2084343e-06 1.2676352e-06 2.8251916e-07 -313.18565 0 847900 -313.18565 -313.18565 -6.0393738e-09 -7.1958859e-08 3.2200615e-08 2.1640123e-08 -313.18565 0 847918 -313.18565 -313.18565 3.5592953e-08 2.3528547e-08 -1.9545753e-07 2.7870784e-07 -313.18565 0 Loop time of 12.9847 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.185081858 -313.185646543 -313.185646543 Force two-norm initial, final = 0.59199 4.18492e-10 Force max component initial, final = 0.373047 3.381e-10 Final line search alpha, max atom move = 1 3.381e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 91.09 Neigh | 0.19732 | 0.19732 | 0.19732 | 0.0 | 1.52 Comm | 0.25397 | 0.25397 | 0.25397 | 0.0 | 1.96 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.022001 | 0.022001 | 0.022001 | 0.0 | 0.17 Other | | 0.6834 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 44 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 : 847918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847918 -313.21554 -313.21554 -63.54436 319.70052 -328.27305 -182.06055 -313.21554 0 848000 -313.21596 -313.21596 -0.63184152 -1.0214759 -1.0034739 0.12942525 -313.21596 0 848100 -313.21597 -313.21597 0.17296107 0.39571761 -0.2735546 0.39672021 -313.21597 0 848200 -313.21597 -313.21597 -0.099219447 0.081254624 -0.10951233 -0.26940064 -313.21597 0 848273 -313.21597 -313.21597 0.027331696 0.027180698 0.028240316 0.026574075 -313.21597 0 Loop time of 6.02441 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.215535729 -313.215967053 -313.215967053 Force two-norm initial, final = 0.602006 5.82317e-05 Force max component initial, final = 0.398169 3.42609e-05 Final line search alpha, max atom move = 1 3.42609e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4754 | 5.4754 | 5.4754 | 0.0 | 90.89 Neigh | 0.12204 | 0.12204 | 0.12204 | 0.0 | 2.03 Comm | 0.072951 | 0.072951 | 0.072951 | 0.0 | 1.21 Output | 0.020393 | 0.020393 | 0.020393 | 0.0 | 0.34 Modify | 0.021135 | 0.021135 | 0.021135 | 0.0 | 0.35 Other | | 0.3124 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848273 -313.23194 -313.23194 -19.57523 357.1757 -323.22146 -92.679925 -313.23194 0 848300 -313.23216 -313.23216 -0.23935306 0.26931955 0.025405441 -1.0127842 -313.23216 0 848400 -313.23217 -313.23217 0.55326629 0.7290598 1.0482275 -0.11748845 -313.23217 0 848500 -313.23217 -313.23217 0.29464915 -0.29823247 0.44902444 0.73315547 -313.23217 0 848600 -313.23217 -313.23217 0.0018829459 -0.0052575896 0.016523251 -0.0056168239 -313.23217 0 848700 -313.23217 -313.23217 -1.6685435e-05 -2.0278253e-05 -1.5425721e-05 -1.4352332e-05 -313.23217 0 848800 -313.23217 -313.23217 1.022272e-06 7.9863825e-07 1.3734395e-06 8.9473808e-07 -313.23217 0 848900 -313.23217 -313.23217 9.5141227e-09 8.2575145e-09 7.7743611e-09 1.2510493e-08 -313.23217 0 848946 -313.23217 -313.23217 -7.4897691e-09 -6.7529838e-09 -1.2771462e-08 -2.9448618e-09 -313.23217 0 Loop time of 11.1956 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.231941926 -313.232170729 -313.232170729 Force two-norm initial, final = 0.596057 1.85465e-11 Force max component initial, final = 0.433189 1.54941e-11 Final line search alpha, max atom move = 1 1.54941e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.225 | 10.225 | 10.225 | 0.0 | 91.33 Neigh | 0.076682 | 0.076682 | 0.076682 | 0.0 | 0.68 Comm | 0.21064 | 0.21064 | 0.21064 | 0.0 | 1.88 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.042138 | 0.042138 | 0.042138 | 0.0 | 0.38 Other | | 0.6406 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848946 -313.22726 -313.22726 6.2374598 323.1431 -333.25909 28.828372 -313.22726 0 849000 -313.22752 -313.22752 0.80505533 0.87156631 0.45729797 1.0863017 -313.22752 0 849100 -313.22755 -313.22755 3.5594924 13.916563 2.2368745 -5.4749606 -313.22755 0 849200 -313.22755 -313.22755 1.3099091 1.6022184 0.87938247 1.4481264 -313.22755 0 849300 -313.22755 -313.22755 0.0082570197 0.058081526 -0.046987772 0.013677305 -313.22755 0 849400 -313.22755 -313.22755 0.057228457 0.91064523 -1.0830584 0.34409858 -313.22755 0 849500 -313.22755 -313.22755 0.18928853 0.44132181 -0.10131506 0.22785886 -313.22755 0 849600 -313.22755 -313.22755 0.0057054711 0.050511227 -0.10947347 0.076078654 -313.22755 0 849700 -313.22755 -313.22755 0.092134694 0.055185783 0.10436153 0.11685677 -313.22755 0 849800 -313.22755 -313.22755 -3.6526693e-05 4.4568915e-07 -7.6802041e-05 -3.3223728e-05 -313.22755 0 849839 -313.22755 -313.22755 -0.00029184766 -0.00068806979 9.5110718e-05 -0.00028258391 -313.22755 0 Loop time of 15.0519 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.227263421 -313.227554917 -313.227554917 Force two-norm initial, final = 0.5647 9.12844e-07 Force max component initial, final = 0.404172 8.34212e-07 Final line search alpha, max atom move = 1 8.34212e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.79 | 13.79 | 13.79 | 0.0 | 91.62 Neigh | 0.22953 | 0.22953 | 0.22953 | 0.0 | 1.52 Comm | 0.22829 | 0.22829 | 0.22829 | 0.0 | 1.52 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 0.01 Other | | 0.8018 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 59 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 : 849839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849839 -313.19702 -313.19702 77.703093 283.47041 -328.12622 277.76509 -313.19702 0 849900 -313.19756 -313.19756 -1.7119743 0.82446833 -3.1004766 -2.8599147 -313.19756 0 850000 -313.19757 -313.19757 0.57467089 2.2373976 -0.37359585 -0.13978906 -313.19757 0 850100 -313.19757 -313.19757 -0.48298368 0.85593811 -0.87346258 -1.4314266 -313.19757 0 850200 -313.19757 -313.19757 0.05232285 0.085573385 -0.015504765 0.086899929 -313.19757 0 850300 -313.19757 -313.19757 -0.043091796 -0.050062222 -0.037453637 -0.041759528 -313.19757 0 850400 -313.19757 -313.19757 -0.034855879 -0.041637313 -0.032195457 -0.030734868 -313.19757 0 850415 -313.19757 -313.19757 0.025398043 0.048273539 0.021232822 0.0066877686 -313.19757 0 Loop time of 9.74751 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.197023971 -313.197568315 -313.197568315 Force two-norm initial, final = 0.628703 7.77841e-05 Force max component initial, final = 0.39795 5.85366e-05 Final line search alpha, max atom move = 1 5.85366e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6734 | 8.6734 | 8.6734 | 0.0 | 88.98 Neigh | 0.294 | 0.294 | 0.294 | 0.0 | 3.02 Comm | 0.23585 | 0.23585 | 0.23585 | 0.0 | 2.42 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.01 Other | | 0.5428 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850415 -313.13872 -313.13872 152.46528 270.80714 -274.0518 460.64049 -313.13872 0 850500 -313.14017 -313.14017 -14.503448 -28.965504 6.7851491 -21.32999 -313.14017 0 850600 -313.14018 -313.14018 0.10416464 0.89816113 -1.0126516 0.42698442 -313.14018 0 850700 -313.14018 -313.14018 0.17882213 0.75053684 -0.68363682 0.46956638 -313.14018 0 850800 -313.14018 -313.14018 0.013104799 -0.0089519812 -0.010299275 0.058565655 -313.14018 0 850900 -313.14018 -313.14018 0.009450811 0.027276539 -0.024257147 0.025333041 -313.14018 0 851000 -313.14018 -313.14018 0.00018660119 0.0034110062 -0.0059022843 0.0030510816 -313.14018 0 851089 -313.14018 -313.14018 0.00029891049 0.00026506429 0.00030946307 0.00032220411 -313.14018 0 Loop time of 11.4354 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.138719258 -313.14018156 -313.14018156 Force two-norm initial, final = 0.741479 7.94225e-07 Force max component initial, final = 0.55872 3.90774e-07 Final line search alpha, max atom move = 1 3.90774e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 90.31 Neigh | 0.34678 | 0.34678 | 0.34678 | 0.0 | 3.03 Comm | 0.15586 | 0.15586 | 0.15586 | 0.0 | 1.36 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.021779 | 0.021779 | 0.021779 | 0.0 | 0.19 Other | | 0.5836 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 53 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 : 851089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851089 -313.05382 -313.05382 118.54077 113.27807 -287.59207 529.93632 -313.05382 0 851100 -313.05566 -313.05566 35.256805 139.65883 -104.20004 70.311619 -313.05566 0 851200 -313.05617 -313.05617 22.967189 43.969229 18.44528 6.4870594 -313.05617 0 851300 -313.05619 -313.05619 0.56714291 1.0379615 0.57684489 0.086622289 -313.05619 0 851400 -313.05619 -313.05619 0.1067415 0.77473639 -0.73279496 0.27828307 -313.05619 0 851500 -313.05619 -313.05619 0.13809264 0.17469939 0.24188112 -0.0023025805 -313.05619 0 851600 -313.05619 -313.05619 0.39722045 0.35159992 0.4855596 0.35450184 -313.05619 0 851700 -313.05619 -313.05619 0.0020088403 0.0024472446 0.0023180004 0.0012612759 -313.05619 0 851800 -313.05619 -313.05619 -2.3922853e-06 -5.1990982e-07 -3.7795004e-06 -2.8774458e-06 -313.05619 0 851900 -313.05619 -313.05619 2.6457444e-09 -7.5048318e-09 5.5858133e-08 -4.0416068e-08 -313.05619 0 851983 -313.05619 -313.05619 -4.0381039e-09 1.26788e-09 -6.3783277e-09 -7.003864e-09 -313.05619 0 Loop time of 15.2585 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.053818567 -313.056193527 -313.056193527 Force two-norm initial, final = 0.769095 1.45761e-11 Force max component initial, final = 0.642899 8.49533e-12 Final line search alpha, max atom move = 1 8.49533e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.703 | 13.703 | 13.703 | 0.0 | 89.81 Neigh | 0.47271 | 0.47271 | 0.47271 | 0.0 | 3.10 Comm | 0.3608 | 0.3608 | 0.3608 | 0.0 | 2.36 Output | 0.020744 | 0.020744 | 0.020744 | 0.0 | 0.14 Modify | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.15 Other | | 0.6789 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 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 : 851983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851983 -312.94472 -312.94472 190.61245 66.938154 -241.71186 746.61104 -312.94472 0 852000 -312.9483 -312.9483 114.0367 47.044236 259.75875 35.307119 -312.9483 0 852100 -312.94889 -312.94889 -1.9695398 -2.5274499 -1.3531582 -2.0280114 -312.94889 0 852200 -312.9489 -312.9489 0.15950136 1.821656 2.0713704 -3.4145223 -312.9489 0 852300 -312.9489 -312.9489 -0.4624344 1.501056 -2.4923325 -0.39602671 -312.9489 0 852400 -312.9489 -312.9489 -0.62568175 -1.1231442 -0.34367833 -0.41022269 -312.9489 0 852500 -312.9489 -312.9489 -0.028403165 -0.011594965 -0.035007774 -0.038606755 -312.9489 0 852542 -312.9489 -312.9489 0.0012457627 -0.012965443 -0.030836297 0.047539028 -312.9489 0 Loop time of 9.59227 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.944722975 -312.948900385 -312.948900385 Force two-norm initial, final = 0.988869 7.16397e-05 Force max component initial, final = 0.905906 5.76708e-05 Final line search alpha, max atom move = 1 5.76708e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3067 | 8.3067 | 8.3067 | 0.0 | 86.60 Neigh | 0.42195 | 0.42195 | 0.42195 | 0.0 | 4.40 Comm | 0.21222 | 0.21222 | 0.21222 | 0.0 | 2.21 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.22 Other | | 0.6297 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852542 -312.81981 -312.81981 212.6483 -29.467184 -202.73869 870.15079 -312.81981 0 852600 -312.82514 -312.82514 -4.1623476 -61.460522 48.322579 0.65089986 -312.82514 0 852700 -312.82528 -312.82528 -0.76273288 -1.1767278 0.61259832 -1.7240691 -312.82528 0 852800 -312.82528 -312.82528 2.6344437 0.95622042 4.088353 2.8587577 -312.82528 0 852900 -312.82529 -312.82529 -0.12260944 -0.11532767 -0.12342476 -0.12907588 -312.82529 0 853000 -312.82529 -312.82529 0.072377025 0.1435615 -0.070989079 0.14455866 -312.82529 0 853100 -312.82529 -312.82529 -0.014521801 0.055266576 -0.084536589 -0.014295391 -312.82529 0 853200 -312.82529 -312.82529 -0.050820188 -0.056223585 -0.035668968 -0.060568011 -312.82529 0 853300 -312.82529 -312.82529 -0.00088093969 -0.022339603 0.020958861 -0.0012620772 -312.82529 0 853322 -312.82529 -312.82529 -0.013081596 -0.015852745 -0.019883598 -0.0035084449 -312.82529 0 Loop time of 13.2365 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.819810541 -312.825285414 -312.825285414 Force two-norm initial, final = 1.12451 3.12759e-05 Force max component initial, final = 1.05608 2.41423e-05 Final line search alpha, max atom move = 1 2.41423e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.653 | 11.653 | 11.653 | 0.0 | 88.03 Neigh | 0.50135 | 0.50135 | 0.50135 | 0.0 | 3.79 Comm | 0.37952 | 0.37952 | 0.37952 | 0.0 | 2.87 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.01 Other | | 0.7011 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 Neighbor list builds = 87 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 : 853322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853322 -312.68546 -312.68546 173.32113 -187.57824 -185.4585 893.00012 -312.68546 0 853400 -312.69134 -312.69134 -3.5805159 2.4473816 -6.0203181 -7.1686113 -312.69134 0 853500 -312.69139 -312.69139 3.4911331 6.421184 1.4437758 2.6084395 -312.69139 0 853600 -312.69139 -312.69139 1.1900126 1.5985493 0.53294086 1.4385476 -312.69139 0 853700 -312.69139 -312.69139 -0.33377802 -0.24323226 -1.0877738 0.32967195 -312.69139 0 853800 -312.69139 -312.69139 -0.062150194 -0.36654696 -0.22835118 0.40844756 -312.69139 0 853900 -312.69139 -312.69139 -0.016260701 0.15408259 0.13866033 -0.34152502 -312.69139 0 854000 -312.69139 -312.69139 -0.17331236 -0.10217856 -0.033553338 -0.38420518 -312.69139 0 854100 -312.69139 -312.69139 -0.0012664364 -0.0083018482 -0.011863303 0.016365842 -312.69139 0 854200 -312.69139 -312.69139 -0.0033835901 -0.0010564079 0.0012048947 -0.010299257 -312.69139 0 854215 -312.69139 -312.69139 0.0003783852 0.0044288314 0.0010770552 -0.004370731 -312.69139 0 Loop time of 14.8495 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.685460646 -312.691391436 -312.691391436 Force two-norm initial, final = 1.17393 7.72427e-06 Force max component initial, final = 1.08414 5.3793e-06 Final line search alpha, max atom move = 1 5.3793e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.406 | 13.406 | 13.406 | 0.0 | 90.28 Neigh | 0.38626 | 0.38626 | 0.38626 | 0.0 | 2.60 Comm | 0.3506 | 0.3506 | 0.3506 | 0.0 | 2.36 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.01 Other | | 0.7041 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854215 -312.54653 -312.54653 182.32526 -241.82869 -148.3777 937.18217 -312.54653 0 854300 -312.55276 -312.55276 -3.4422656 2.2117165 -6.5469079 -5.9916054 -312.55276 0 854400 -312.55281 -312.55281 -0.17561644 0.24752588 -0.56004498 -0.21433024 -312.55281 0 854500 -312.55281 -312.55281 -0.24742518 -0.27964544 -0.37120093 -0.091429172 -312.55281 0 854600 -312.55281 -312.55281 -0.093041663 0.88210315 -0.27855705 -0.88267109 -312.55281 0 854700 -312.55281 -312.55281 -0.054349707 -0.090020047 -0.014745437 -0.058283638 -312.55281 0 854800 -312.55281 -312.55281 0.0025083247 0.010707973 -0.0083773178 0.0051943194 -312.55281 0 854900 -312.55281 -312.55281 0.0017220318 0.0033700338 0.0012743954 0.00052166615 -312.55281 0 855000 -312.55281 -312.55281 -2.7399553e-08 -6.8340419e-08 -1.6355549e-07 1.4969725e-07 -312.55281 0 855016 -312.55281 -312.55281 4.3243965e-08 4.6313406e-08 3.6564698e-08 4.685379e-08 -312.55281 0 Loop time of 13.5275 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.546531994 -312.552813823 -312.552813823 Force two-norm initial, final = 1.23339 1.084e-10 Force max component initial, final = 1.13807 5.68835e-11 Final line search alpha, max atom move = 1 5.68835e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.222 | 12.222 | 12.222 | 0.0 | 90.35 Neigh | 0.34143 | 0.34143 | 0.34143 | 0.0 | 2.52 Comm | 0.22472 | 0.22472 | 0.22472 | 0.0 | 1.66 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.017961 | 0.017961 | 0.017961 | 0.0 | 0.13 Other | | 0.7209 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855016 -312.40986 -312.40986 196.05349 -271.34654 -81.804962 941.31198 -312.40986 0 855100 -312.41596 -312.41596 5.1376561 0.02301199 7.7479323 7.6420242 -312.41596 0 855200 -312.41601 -312.41601 -0.096824783 0.31586121 0.042047035 -0.6483826 -312.41601 0 855300 -312.41601 -312.41601 0.27730719 0.60420021 -0.2582122 0.48593358 -312.41601 0 855400 -312.41601 -312.41601 -0.45368705 -0.40665599 -0.57763321 -0.37677196 -312.41601 0 855500 -312.41601 -312.41601 1.5355822e-05 -0.00028884627 -0.00098473296 0.0013196467 -312.41601 0 855600 -312.41601 -312.41601 -4.4384734e-08 1.0630967e-05 -1.3015142e-05 2.2510214e-06 -312.41601 0 855700 -312.41601 -312.41601 2.2532807e-09 1.4884983e-08 -9.5666541e-08 8.7541401e-08 -312.41601 0 855799 -312.41601 -312.41601 1.6882996e-09 4.4533695e-09 -5.5828705e-09 6.1943997e-09 -312.41601 0 Loop time of 13.2469 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 = -312.409862434 -312.416009914 -312.416009914 Force two-norm initial, final = 1.23746 2.81038e-11 Force max component initial, final = 1.14341 7.52303e-12 Final line search alpha, max atom move = 1 7.52303e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 90.03 Neigh | 0.40952 | 0.40952 | 0.40952 | 0.0 | 3.09 Comm | 0.30137 | 0.30137 | 0.30137 | 0.0 | 2.28 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 0.6074 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855799 -312.41615 -312.41615 -0.19547113 0.013415307 0.18141761 -0.78124631 -312.41615 0 855800 -312.41615 -312.41615 0.12019736 0.10995346 0.15217485 0.098463767 -312.41615 0 855900 -312.41615 -312.41615 -0.0054790232 -0.0055501054 -0.006651255 -0.0042357092 -312.41615 0 856000 -312.41615 -312.41615 -5.2963666e-08 -2.0766339e-07 -3.1453984e-08 8.0226375e-08 -312.41615 0 856004 -312.41615 -312.41615 -1.4038577e-07 -4.3313617e-07 -5.08139e-07 5.2011787e-07 -312.41615 0 Loop time of 3.38766 on 1 procs for 205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.416147347 -312.416147352 -312.416147352 Force two-norm initial, final = 0.001012 1.21977e-09 Force max component initial, final = 0.000949296 6.31998e-10 Final line search alpha, max atom move = 1 6.31998e-10 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1158 | 3.1158 | 3.1158 | 0.0 | 91.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10425 | 0.10425 | 0.10425 | 0.0 | 3.08 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.01 Other | | 0.1671 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856004 -312.28106 -312.28106 175.09379 -282.36171 -89.406404 897.04949 -312.28106 0 856100 -312.28645 -312.28645 6.2656191 6.4948861 -4.7500298 17.052001 -312.28645 0 856200 -312.28646 -312.28646 0.53118156 0.28985674 1.4988634 -0.19517544 -312.28646 0 856300 -312.28646 -312.28646 0.72175106 0.42056523 0.47667917 1.2680088 -312.28646 0 856400 -312.28646 -312.28646 -0.075622209 -0.21916245 -0.041472413 0.033768231 -312.28646 0 856500 -312.28646 -312.28646 -0.093243623 -0.029214474 -0.09044752 -0.16006887 -312.28646 0 856600 -312.28646 -312.28646 -0.1015799 -0.10426335 -0.089341603 -0.11113475 -312.28646 0 856700 -312.28646 -312.28646 -0.034279083 -0.036367794 -0.081838189 0.015368736 -312.28646 0 856800 -312.28646 -312.28646 -0.12191805 -0.13626288 -0.13502908 -0.094462183 -312.28646 0 856900 -312.28646 -312.28646 -0.0074444135 -0.04455056 -0.019492917 0.041710237 -312.28646 0 857000 -312.28646 -312.28646 0.002401717 -0.011407619 -0.0036897193 0.022302489 -312.28646 0 857035 -312.28646 -312.28646 -0.010584896 -0.0084681323 -0.0020027913 -0.021283764 -312.28646 0 Loop time of 17.3992 on 1 procs for 1031 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.281061128 -312.286461133 -312.286461133 Force two-norm initial, final = 1.18781 3.81292e-05 Force max component initial, final = 1.09001 2.58573e-05 Final line search alpha, max atom move = 1 2.58573e-05 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.717 | 15.717 | 15.717 | 0.0 | 90.33 Neigh | 0.51026 | 0.51026 | 0.51026 | 0.0 | 2.93 Comm | 0.27321 | 0.27321 | 0.27321 | 0.0 | 1.57 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.022459 | 0.022459 | 0.022459 | 0.0 | 0.13 Other | | 0.8763 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 857035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857035 -312.16416 -312.16416 227.51094 -215.96423 0.26875117 898.2283 -312.16416 0 857100 -312.16923 -312.16923 -20.256334 -3.636011 44.969676 -102.10267 -312.16923 0 857200 -312.16937 -312.16937 0.017816471 -0.010390941 1.1123005 -1.0484601 -312.16937 0 857300 -312.16937 -312.16937 -0.12966574 -0.11308006 -0.074305539 -0.20161163 -312.16937 0 857400 -312.16937 -312.16937 0.005144078 0.0058962806 0.0040491393 0.005486814 -312.16937 0 857500 -312.16937 -312.16937 5.3504065e-06 -1.7756563e-05 0.00010138109 -6.7573306e-05 -312.16937 0 857513 -312.16937 -312.16937 -3.5282829e-05 0.00018369109 -0.00020040399 -8.9135593e-05 -312.16937 0 Loop time of 8.27034 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.164161594 -312.169374798 -312.169374798 Force two-norm initial, final = 1.15798 3.95054e-07 Force max component initial, final = 1.09176 2.43659e-07 Final line search alpha, max atom move = 1 2.43659e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2689 | 7.2689 | 7.2689 | 0.0 | 87.89 Neigh | 0.32093 | 0.32093 | 0.32093 | 0.0 | 3.88 Comm | 0.24476 | 0.24476 | 0.24476 | 0.0 | 2.96 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.4346 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 857513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857513 -312.06443 -312.06443 178.93997 -196.04933 -48.518266 781.38752 -312.06443 0 857600 -312.06818 -312.06818 7.7328704 3.1475059 8.7390566 11.312049 -312.06818 0 857700 -312.06822 -312.06822 3.0287996 -2.9465172 4.6259208 7.4069951 -312.06822 0 857800 -312.06822 -312.06822 0.49133584 0.0097932454 1.1908042 0.27341004 -312.06822 0 857900 -312.06822 -312.06822 -0.043276432 -0.071043194 0.0065395766 -0.065325678 -312.06822 0 858000 -312.06822 -312.06822 -0.0010470906 0.00096539123 0.00071918969 -0.0048258527 -312.06822 0 858055 -312.06822 -312.06822 0.0020751248 0.0051438682 0.0026715652 -0.0015900589 -312.06822 0 Loop time of 9.40975 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.064433408 -312.068224315 -312.068224315 Force two-norm initial, final = 1.01092 7.34255e-06 Force max component initial, final = 0.950127 6.25766e-06 Final line search alpha, max atom move = 1 6.25766e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1702 | 8.1702 | 8.1702 | 0.0 | 86.83 Neigh | 0.47926 | 0.47926 | 0.47926 | 0.0 | 5.09 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 1.57 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.01 Other | | 0.6113 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858055 -311.98214 -311.98214 128.29037 -197.29354 -11.419549 593.58419 -311.98214 0 858100 -311.98433 -311.98433 -20.509907 -44.741048 -33.356761 16.568088 -311.98433 0 858200 -311.98445 -311.98445 -0.67534131 -4.7044097 3.1187299 -0.44034413 -311.98445 0 858300 -311.98445 -311.98445 -0.3434049 0.56509228 -1.3362994 -0.25900755 -311.98445 0 858400 -311.98445 -311.98445 -0.51344124 -1.7724358 -0.24597713 0.47808923 -311.98445 0 858500 -311.98445 -311.98445 0.039295988 0.09673787 0.069689143 -0.048539049 -311.98445 0 858600 -311.98445 -311.98445 -0.00060113744 -0.0017493086 -0.00099331172 0.00093920797 -311.98445 0 858700 -311.98445 -311.98445 4.3354881e-06 -3.216311e-07 2.238502e-06 1.1089593e-05 -311.98445 0 858800 -311.98445 -311.98445 7.0759684e-07 -3.2375715e-07 1.3147525e-06 1.1317951e-06 -311.98445 0 858872 -311.98445 -311.98445 -1.3116801e-09 -2.5522827e-09 2.1958244e-09 -3.5785822e-09 -311.98445 0 Loop time of 13.9621 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.982136193 -311.98445279 -311.98445279 Force two-norm initial, final = 0.786405 7.21349e-12 Force max component initial, final = 0.722011 4.35262e-12 Final line search alpha, max atom move = 1 4.35262e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.492 | 12.492 | 12.492 | 0.0 | 89.47 Neigh | 0.607 | 0.607 | 0.607 | 0.0 | 4.35 Comm | 0.28846 | 0.28846 | 0.28846 | 0.0 | 2.07 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.01 Other | | 0.5725 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 858872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858872 -311.9178 -311.9178 130.25743 -102.09 19.993663 472.86862 -311.9178 0 858900 -311.91912 -311.91912 7.7061247 2.6597648 3.0745742 17.384035 -311.91912 0 859000 -311.91925 -311.91925 0.98223315 0.69880311 -0.28993973 2.5378361 -311.91925 0 859100 -311.91925 -311.91925 0.6761007 0.88551889 0.31465805 0.82812516 -311.91925 0 859200 -311.91925 -311.91925 -0.67559777 -0.81314935 -0.60731223 -0.60633173 -311.91925 0 859300 -311.91925 -311.91925 -0.17844462 -0.23086841 -0.17326665 -0.13119879 -311.91925 0 859400 -311.91925 -311.91925 0.14429092 -0.014787176 0.21225242 0.23540751 -311.91925 0 859500 -311.91925 -311.91925 -0.011175681 0.054360732 -0.012676789 -0.075210985 -311.91925 0 859600 -311.91925 -311.91925 -0.0016313837 0.002230022 0.00090135556 -0.0080255287 -311.91925 0 859700 -311.91925 -311.91925 1.9584498e-05 6.6421869e-05 0.00011589927 -0.00012356764 -311.91925 0 859800 -311.91925 -311.91925 4.3652075e-06 3.137333e-06 5.7571092e-06 4.2011804e-06 -311.91925 0 859803 -311.91925 -311.91925 -1.7520548e-07 2.0257094e-07 -4.692717e-07 -2.589157e-07 -311.91925 0 Loop time of 15.5123 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.917796128 -311.91924766 -311.91924766 Force two-norm initial, final = 0.609491 1.54184e-09 Force max component initial, final = 0.575316 5.71043e-10 Final line search alpha, max atom move = 1 5.71043e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.914 | 13.914 | 13.914 | 0.0 | 89.70 Neigh | 0.33996 | 0.33996 | 0.33996 | 0.0 | 2.19 Comm | 0.20944 | 0.20944 | 0.20944 | 0.0 | 1.35 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.022363 | 0.022363 | 0.022363 | 0.0 | 0.14 Other | | 1.026 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 859803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859803 -311.87367 -311.87367 88.635966 -51.145189 -11.778328 328.83141 -311.87367 0 859900 -311.87436 -311.87436 0.81006311 1.6607996 -1.4229147 2.1923044 -311.87436 0 860000 -311.87436 -311.87436 1.3556292 1.5714951 0.78779924 1.7075932 -311.87436 0 860100 -311.87436 -311.87436 -0.0054748402 0.052878891 0.012855166 -0.082158577 -311.87436 0 860200 -311.87436 -311.87436 0.13952174 0.18102611 0.20561771 0.031921401 -311.87436 0 860300 -311.87436 -311.87436 0.0029269848 0.0088017469 -0.0017821274 0.0017613348 -311.87436 0 860400 -311.87436 -311.87436 9.5064637e-05 0.00034207508 8.9419423e-05 -0.00014630059 -311.87436 0 860500 -311.87436 -311.87436 1.7383025e-07 2.4474955e-07 4.4799972e-07 -1.7125852e-07 -311.87436 0 860600 -311.87436 -311.87436 1.6614152e-09 3.088738e-09 3.1839686e-09 -1.2884611e-09 -311.87436 0 860615 -311.87436 -311.87436 -3.8752158e-08 -1.2048988e-07 1.0930838e-07 -1.0507497e-07 -311.87436 0 Loop time of 13.5528 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.873667414 -311.874360981 -311.874360981 Force two-norm initial, final = 0.419433 2.38605e-10 Force max component initial, final = 0.400168 1.46655e-10 Final line search alpha, max atom move = 1 1.46655e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.211 | 12.211 | 12.211 | 0.0 | 90.10 Neigh | 0.16871 | 0.16871 | 0.16871 | 0.0 | 1.24 Comm | 0.28476 | 0.28476 | 0.28476 | 0.0 | 2.10 Output | 0.020713 | 0.020713 | 0.020713 | 0.0 | 0.15 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.01 Other | | 0.8654 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 860615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860615 -311.84886 -311.84886 62.543822 -82.871164 61.216183 209.28645 -311.84886 0 860700 -311.8491 -311.8491 -4.9529084 -10.572485 -1.3717046 -2.9145359 -311.8491 0 860800 -311.8491 -311.8491 0.04548138 -0.01119509 0.073133856 0.074505374 -311.8491 0 860900 -311.8491 -311.8491 0.11177566 0.13299954 0.06345524 0.13887221 -311.8491 0 861000 -311.8491 -311.8491 -0.011770725 -0.011633817 -0.0097886479 -0.013889712 -311.8491 0 861100 -311.8491 -311.8491 -3.4539958e-05 -2.2791732e-05 -5.9134717e-05 -2.1693423e-05 -311.8491 0 861118 -311.8491 -311.8491 -1.5427242e-07 -1.6303734e-06 1.2106076e-06 -4.3051556e-08 -311.8491 0 Loop time of 8.37967 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.848855775 -311.849101253 -311.849101253 Force two-norm initial, final = 0.290155 6.5347e-09 Force max component initial, final = 0.254727 1.98471e-09 Final line search alpha, max atom move = 1 1.98471e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6222 | 7.6222 | 7.6222 | 0.0 | 90.96 Neigh | 0.095529 | 0.095529 | 0.095529 | 0.0 | 1.14 Comm | 0.16575 | 0.16575 | 0.16575 | 0.0 | 1.98 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.01 Other | | 0.4949 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861118 -311.84582 -311.84582 31.520837 -26.889681 65.930418 55.521773 -311.84582 0 861200 -311.84589 -311.84589 -2.2514124 -1.5314785 -3.2687922 -1.9539664 -311.84589 0 861300 -311.84589 -311.84589 -0.34804742 0.60191666 0.012167917 -1.6582268 -311.84589 0 861400 -311.84589 -311.84589 -1.4614213 -2.3832385 -2.37252 0.37149459 -311.84589 0 861500 -311.84589 -311.84589 1.9969738 1.8793302 0.59413574 3.5174554 -311.84589 0 861600 -311.84589 -311.84589 0.11174923 0.1936773 0.37620307 -0.23463267 -311.84589 0 861700 -311.84589 -311.84589 -0.11591915 -0.0416238 -0.04075481 -0.26537885 -311.84589 0 861800 -311.84589 -311.84589 -0.03152828 0.020063074 -0.2339509 0.11930299 -311.84589 0 861839 -311.84589 -311.84589 -0.0043292614 -0.0052540498 -0.0044116236 -0.0033221107 -311.84589 0 Loop time of 12.0729 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.845816284 -311.845892971 -311.845892971 Force two-norm initial, final = 0.111727 1.80682e-05 Force max component initial, final = 0.0802537 6.39619e-06 Final line search alpha, max atom move = 1 6.39619e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.048 | 11.048 | 11.048 | 0.0 | 91.51 Neigh | 0.2858 | 0.2858 | 0.2858 | 0.0 | 2.37 Comm | 0.28041 | 0.28041 | 0.28041 | 0.0 | 2.32 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 0.4567 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 52 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 : 861839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861839 -311.86498 -311.86498 -27.013931 -16.612869 66.862207 -131.29113 -311.86498 0 861900 -311.86508 -311.86508 -7.8920085 -8.7715535 -13.044444 -1.860028 -311.86508 0 862000 -311.86509 -311.86509 -0.37695059 -0.44341533 -0.0044861825 -0.68295025 -311.86509 0 862100 -311.86509 -311.86509 -0.53834399 -0.11088538 -1.0140564 -0.49009016 -311.86509 0 862200 -311.86509 -311.86509 0.035693769 0.029368826 0.0092480909 0.068464391 -311.86509 0 862300 -311.86509 -311.86509 0.005555595 0.0065636931 0.0043292795 0.0057738123 -311.86509 0 862400 -311.86509 -311.86509 5.9686074e-05 -3.1929298e-05 8.2952605e-05 0.00012803492 -311.86509 0 862468 -311.86509 -311.86509 2.27147e-05 -5.1760878e-06 3.2749989e-05 4.0570199e-05 -311.86509 0 Loop time of 10.54 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.864978613 -311.865091842 -311.865091842 Force two-norm initial, final = 0.185397 1.7298e-07 Force max component initial, final = 0.159827 4.9389e-08 Final line search alpha, max atom move = 1 4.9389e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.383 | 9.383 | 9.383 | 0.0 | 89.02 Neigh | 0.26379 | 0.26379 | 0.26379 | 0.0 | 2.50 Comm | 0.19793 | 0.19793 | 0.19793 | 0.0 | 1.88 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.01 Other | | 0.6937 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 862468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862468 -311.90386 -311.90386 -53.223663 35.695167 53.322968 -248.68913 -311.90386 0 862500 -311.90431 -311.90431 3.5565508 22.004565 -11.378562 0.043648978 -311.90431 0 862600 -311.90434 -311.90434 -0.70141485 2.8380807 -3.4453813 -1.4969439 -311.90434 0 862700 -311.90434 -311.90434 -1.8201049 -1.1974116 -2.2250689 -2.0378343 -311.90434 0 862800 -311.90434 -311.90434 -0.034067323 -0.049525943 -0.09356696 0.040890935 -311.90434 0 862900 -311.90434 -311.90434 0.094585645 -0.012504081 0.16710333 0.12915769 -311.90434 0 862964 -311.90434 -311.90434 -0.00049110459 -0.00092377395 -0.00054219045 -7.3493554e-06 -311.90434 0 Loop time of 8.29868 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.903864445 -311.904338106 -311.904338106 Force two-norm initial, final = 0.325257 1.41452e-06 Force max component initial, final = 0.302727 1.12438e-06 Final line search alpha, max atom move = 1 1.12438e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4333 | 7.4333 | 7.4333 | 0.0 | 89.57 Neigh | 0.22127 | 0.22127 | 0.22127 | 0.0 | 2.67 Comm | 0.19427 | 0.19427 | 0.19427 | 0.0 | 2.34 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.01 Other | | 0.4486 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862964 -311.96297 -311.96297 -120.56146 59.980529 -1.8983804 -419.76654 -311.96297 0 863000 -311.96404 -311.96404 -9.0021763 -22.255296 10.031818 -14.783051 -311.96404 0 863100 -311.96414 -311.96414 -2.9587728 2.0196265 -2.0010971 -8.8948477 -311.96414 0 863200 -311.96414 -311.96414 -0.11917035 -0.16073846 -0.16895315 -0.027819442 -311.96414 0 863300 -311.96414 -311.96414 -0.078586618 -0.1149727 -0.027187441 -0.093599709 -311.96414 0 863400 -311.96414 -311.96414 0.0098653274 0.0098367165 0.0060380135 0.013721252 -311.96414 0 863500 -311.96414 -311.96414 0.00087054975 -0.0010174197 0.0025264827 0.0011025862 -311.96414 0 863600 -311.96414 -311.96414 -3.6086467e-07 1.9374619e-05 -2.1990804e-05 1.5335909e-06 -311.96414 0 863619 -311.96414 -311.96414 -3.2742173e-06 6.7898809e-07 -7.5761141e-06 -2.925526e-06 -311.96414 0 Loop time of 11.0036 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.962971465 -311.964139995 -311.964139995 Force two-norm initial, final = 0.53403 2.20865e-08 Force max component initial, final = 0.510927 9.21984e-09 Final line search alpha, max atom move = 1 9.21984e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8107 | 9.8107 | 9.8107 | 0.0 | 89.16 Neigh | 0.43591 | 0.43591 | 0.43591 | 0.0 | 3.96 Comm | 0.11424 | 0.11424 | 0.11424 | 0.0 | 1.04 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.01 Other | | 0.6411 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 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 : 863619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863619 -312.0411 -312.0411 -131.38928 156.57513 -12.457467 -538.28551 -312.0411 0 863700 -312.04305 -312.04305 12.116015 22.966142 40.139323 -26.757419 -312.04305 0 863800 -312.04309 -312.04309 1.8803765 -4.1545936 4.9243803 4.8713429 -312.04309 0 863900 -312.0431 -312.0431 4.4838072 7.5353477 3.4224436 2.4936303 -312.0431 0 864000 -312.0431 -312.0431 0.080348865 -0.080071085 -0.40392082 0.7250385 -312.0431 0 864100 -312.0431 -312.0431 -0.097039081 -0.70351433 0.015580959 0.39681613 -312.0431 0 864200 -312.0431 -312.0431 -0.010167866 -0.0010042783 -0.036013956 0.0065146362 -312.0431 0 864265 -312.0431 -312.0431 -0.0057724014 -0.0016155716 -0.00023460358 -0.015467029 -312.0431 0 Loop time of 11.1256 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.041101269 -312.043104236 -312.043104236 Force two-norm initial, final = 0.705065 2.61988e-05 Force max component initial, final = 0.65505 1.88226e-05 Final line search alpha, max atom move = 1 1.88226e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8688 | 9.8688 | 9.8688 | 0.0 | 88.70 Neigh | 0.53029 | 0.53029 | 0.53029 | 0.0 | 4.77 Comm | 0.13769 | 0.13769 | 0.13769 | 0.0 | 1.24 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.01 Other | | 0.5873 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 108 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 : 864265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864265 -312.13639 -312.13639 -125.29151 220.25053 42.465458 -638.59052 -312.13639 0 864300 -312.1389 -312.1389 -33.742512 -93.586963 -5.5066934 -2.1338784 -312.1389 0 864400 -312.13922 -312.13922 -10.769502 -12.985396 -11.918237 -7.4048726 -312.13922 0 864500 -312.13923 -312.13923 0.066645311 0.71804553 0.086857217 -0.60496682 -312.13923 0 864600 -312.13923 -312.13923 0.37303219 0.23384029 0.056677165 0.82857911 -312.13923 0 864700 -312.13923 -312.13923 -0.029494026 -0.055328676 -0.015920382 -0.017233021 -312.13923 0 864782 -312.13923 -312.13923 -0.0038266304 -0.0019123586 -0.0029276982 -0.0066398344 -312.13923 0 Loop time of 9.01781 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.136386131 -312.13923494 -312.13923494 Force two-norm initial, final = 0.850388 1.00174e-05 Force max component initial, final = 0.776919 8.07901e-06 Final line search alpha, max atom move = 1 8.07901e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8005 | 7.8005 | 7.8005 | 0.0 | 86.50 Neigh | 0.41639 | 0.41639 | 0.41639 | 0.0 | 4.62 Comm | 0.16348 | 0.16348 | 0.16348 | 0.0 | 1.81 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.01 Other | | 0.6362 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 864782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864782 -312.24609 -312.24609 -141.48487 245.32922 59.259913 -729.04376 -312.24609 0 864800 -312.2492 -312.2492 132.11759 232.52697 29.841365 133.98442 -312.2492 0 864900 -312.24991 -312.24991 -9.5923371 -35.571742 6.4495752 0.34515524 -312.24991 0 865000 -312.24994 -312.24994 1.9640473 1.0878666 -3.2483703 8.0526456 -312.24994 0 865100 -312.24994 -312.24994 -0.98554052 -2.1048041 0.96954466 -1.8213621 -312.24994 0 865200 -312.24994 -312.24994 0.089532507 0.059756073 0.14985225 0.058989201 -312.24994 0 865300 -312.24994 -312.24994 0.0055968494 0.013987744 -0.014029191 0.016831995 -312.24994 0 865391 -312.24994 -312.24994 -0.019827963 -0.015328798 -0.021471401 -0.02268369 -312.24994 0 Loop time of 10.4978 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.246087496 -312.249943246 -312.249943246 Force two-norm initial, final = 0.969769 4.24046e-05 Force max component initial, final = 0.88676 2.75943e-05 Final line search alpha, max atom move = 1 2.75943e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0907 | 9.0907 | 9.0907 | 0.0 | 86.60 Neigh | 0.55596 | 0.55596 | 0.55596 | 0.0 | 5.30 Comm | 0.30624 | 0.30624 | 0.30624 | 0.0 | 2.92 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.01 Other | | 0.5434 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 865391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865391 -312.3679 -312.3679 -167.70003 254.83416 44.109719 -802.04398 -312.3679 0 865400 -312.37118 -312.37118 -153.29414 -23.784505 -276.68572 -159.41218 -312.37118 0 865500 -312.37256 -312.37256 19.793459 6.8702082 15.226633 37.283537 -312.37256 0 865600 -312.37266 -312.37266 -2.2918948 3.8405279 -7.0313692 -3.6848431 -312.37266 0 865700 -312.37266 -312.37266 -0.74759548 1.223432 -1.8705404 -1.5956781 -312.37266 0 865800 -312.37266 -312.37266 0.35625468 0.20381291 0.10746474 0.75748639 -312.37266 0 865900 -312.37266 -312.37266 0.057325982 0.28678541 -0.10183481 -0.012972657 -312.37266 0 866000 -312.37266 -312.37266 0.0060986129 0.0033348419 0.0036633342 0.011297663 -312.37266 0 866100 -312.37266 -312.37266 1.9614e-05 7.8069032e-05 0.00033220734 -0.00035143438 -312.37266 0 866200 -312.37266 -312.37266 8.0964025e-07 7.5410466e-07 9.0590739e-07 7.6890871e-07 -312.37266 0 866227 -312.37266 -312.37266 -7.4027407e-10 -1.6868407e-07 1.6670102e-07 -2.3776815e-10 -312.37266 0 Loop time of 14.4028 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.367901924 -312.372659885 -312.372659885 Force two-norm initial, final = 1.0602 3.40798e-10 Force max component initial, final = 0.975282 2.05012e-10 Final line search alpha, max atom move = 1 2.05012e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.814 | 12.814 | 12.814 | 0.0 | 88.97 Neigh | 0.71477 | 0.71477 | 0.71477 | 0.0 | 4.96 Comm | 0.28756 | 0.28756 | 0.28756 | 0.0 | 2.00 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.01 Other | | 0.5843 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 866227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866227 -312.49802 -312.49802 -175.16514 250.56596 67.088721 -843.15008 -312.49802 0 866300 -312.50338 -312.50338 15.508351 15.057994 15.539558 15.9275 -312.50338 0 866400 -312.50363 -312.50363 1.2109419 10.833213 -2.738643 -4.4617444 -312.50363 0 866500 -312.50365 -312.50365 2.1758201 2.3167298 -1.2628581 5.4735886 -312.50365 0 866600 -312.50365 -312.50365 -0.28951848 -1.0850515 -1.0071641 1.2236601 -312.50365 0 866700 -312.50365 -312.50365 -0.028647596 -0.044802841 -0.028134137 -0.01300581 -312.50365 0 866800 -312.50365 -312.50365 -0.00019366188 -0.014121947 0.018902254 -0.0053612932 -312.50365 0 866887 -312.50365 -312.50365 8.6197207e-07 -3.8298795e-06 7.1330362e-06 -7.172405e-07 -312.50365 0 Loop time of 11.4406 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.498021913 -312.503654369 -312.503654369 Force two-norm initial, final = 1.1107 3.11161e-08 Force max component initial, final = 1.02496 8.66861e-09 Final line search alpha, max atom move = 1 8.66861e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8809 | 9.8809 | 9.8809 | 0.0 | 86.37 Neigh | 0.67163 | 0.67163 | 0.67163 | 0.0 | 5.87 Comm | 0.33508 | 0.33508 | 0.33508 | 0.0 | 2.93 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.01 Other | | 0.5515 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 866887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866887 -312.63278 -312.63278 -204.80042 227.96817 83.177323 -925.54676 -312.63278 0 866900 -312.63753 -312.63753 -86.719666 -62.865712 -108.77638 -88.516904 -312.63753 0 867000 -312.63937 -312.63937 -13.870899 10.686489 -7.3069116 -44.992276 -312.63937 0 867100 -312.63945 -312.63945 0.38226073 0.19168919 0.59634816 0.35874484 -312.63945 0 867200 -312.63946 -312.63946 -0.22917026 0.34981876 -0.92568492 -0.11164461 -312.63946 0 867300 -312.63946 -312.63946 -0.0013373524 0.0019768808 -0.0012794319 -0.0047095061 -312.63946 0 867400 -312.63946 -312.63946 -0.00036534684 0.0033755072 -0.0050031237 0.00053157599 -312.63946 0 867467 -312.63946 -312.63946 -3.8817079e-06 4.7391546e-06 -2.0465649e-05 4.0813708e-06 -312.63946 0 Loop time of 10.0793 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.632779456 -312.63945646 -312.63945646 Force two-norm initial, final = 1.20119 3.27623e-07 Force max component initial, final = 1.12473 6.90058e-08 Final line search alpha, max atom move = 1 6.90058e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8748 | 8.8748 | 8.8748 | 0.0 | 88.05 Neigh | 0.4402 | 0.4402 | 0.4402 | 0.0 | 4.37 Comm | 0.23113 | 0.23113 | 0.23113 | 0.0 | 2.29 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.21 Other | | 0.5114 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 867467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867467 -312.76786 -312.76786 -201.66165 182.52134 113.35978 -900.86607 -312.76786 0 867500 -312.77335 -312.77335 19.215279 -94.061648 109.85608 41.851409 -312.77335 0 867600 -312.77394 -312.77394 -1.5004784 2.5406232 5.8430387 -12.885097 -312.77394 0 867700 -312.77395 -312.77395 0.21376017 0.31486733 0.18998018 0.13643299 -312.77395 0 867800 -312.77395 -312.77395 -0.53522026 0.34697977 -0.39810315 -1.5545374 -312.77395 0 867900 -312.77395 -312.77395 -0.0018527133 0.00024254795 -0.029355053 0.023554365 -312.77395 0 868000 -312.77395 -312.77395 2.1504601e-07 3.8521364e-05 4.089692e-05 -7.8773146e-05 -312.77395 0 868071 -312.77395 -312.77395 7.0861522e-06 7.9401097e-07 1.3591294e-05 6.8731515e-06 -312.77395 0 Loop time of 10.3841 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.767859817 -312.773951916 -312.773951916 Force two-norm initial, final = 1.16329 1.87823e-08 Force max component initial, final = 1.09424 1.65033e-08 Final line search alpha, max atom move = 1 1.65033e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1459 | 9.1459 | 9.1459 | 0.0 | 88.08 Neigh | 0.56032 | 0.56032 | 0.56032 | 0.0 | 5.40 Comm | 0.23143 | 0.23143 | 0.23143 | 0.0 | 2.23 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.021536 | 0.021536 | 0.021536 | 0.0 | 0.21 Other | | 0.4247 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 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 : 868071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868071 -312.89439 -312.89439 -203.08471 113.74543 110.06786 -833.06742 -312.89439 0 868100 -312.89931 -312.89931 -39.468138 -119.02692 106.23058 -105.60808 -312.89931 0 868200 -312.89982 -312.89982 0.83277801 -3.416916 2.3513051 3.563945 -312.89982 0 868300 -312.89983 -312.89983 -0.1600392 -1.443326 -0.7505327 1.7137411 -312.89983 0 868400 -312.89983 -312.89983 0.96719715 0.54170189 -0.065782542 2.4256721 -312.89983 0 868500 -312.89983 -312.89983 -0.13563413 -0.10048394 0.059166712 -0.36558517 -312.89983 0 868600 -312.89983 -312.89983 -0.023851076 -0.018234773 -0.034622477 -0.01869598 -312.89983 0 868700 -312.89983 -312.89983 -0.0078541689 -0.010731136 -0.0042903518 -0.0085410186 -312.89983 0 868800 -312.89983 -312.89983 4.5964821e-05 0.0011101679 -0.00090619502 -6.6078405e-05 -312.89983 0 868900 -312.89983 -312.89983 1.5634972e-08 1.1568667e-06 3.3846103e-07 -1.4484228e-06 -312.89983 0 868916 -312.89983 -312.89983 2.3354902e-07 -6.5974281e-07 1.1424836e-06 2.1790627e-07 -312.89983 0 Loop time of 14.4255 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.894392645 -312.89982905 -312.89982905 Force two-norm initial, final = 1.06716 1.63129e-09 Force max component initial, final = 1.01157 1.38681e-09 Final line search alpha, max atom move = 1 1.38681e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.884 | 12.884 | 12.884 | 0.0 | 89.31 Neigh | 0.53876 | 0.53876 | 0.53876 | 0.0 | 3.73 Comm | 0.22001 | 0.22001 | 0.22001 | 0.0 | 1.53 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.022252 | 0.022252 | 0.022252 | 0.0 | 0.15 Other | | 0.7602 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 97 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 : 868916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868916 -313.00627 -313.00627 -238.16057 7.8859693 182.47641 -904.84409 -313.00627 0 869000 -313.0112 -313.0112 -15.289175 41.871253 -61.156132 -26.582647 -313.0112 0 869100 -313.0114 -313.0114 -6.5876355 2.8424009 -19.402331 -3.2029766 -313.0114 0 869200 -313.01142 -313.01142 2.813499 -2.9439692 7.4419373 3.9425289 -313.01142 0 869300 -313.01143 -313.01143 0.39694361 3.1506364 2.6165856 -4.5763912 -313.01143 0 869400 -313.01143 -313.01143 0.19608729 0.15936562 0.12503973 0.30385651 -313.01143 0 869500 -313.01143 -313.01143 0.053447423 0.10059394 0.048093137 0.011655191 -313.01143 0 869600 -313.01143 -313.01143 0.010323843 0.018939741 -0.038168223 0.050200009 -313.01143 0 869700 -313.01143 -313.01143 0.0051259839 -0.023491346 0.046887749 -0.0080184512 -313.01143 0 869800 -313.01143 -313.01143 -0.00035567711 -0.00023182367 -0.00060446073 -0.00023074691 -313.01143 0 869900 -313.01143 -313.01143 2.8840239e-07 -6.3504624e-07 1.5720715e-06 -7.1818061e-08 -313.01143 0 869904 -313.01143 -313.01143 -5.6242483e-06 -6.7951673e-06 -5.9068725e-06 -4.1707051e-06 -313.01143 0 Loop time of 17.2391 on 1 procs for 988 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.00627489 -313.011426969 -313.011426969 Force two-norm initial, final = 1.14882 1.21237e-08 Force max component initial, final = 1.09838 8.24491e-09 Final line search alpha, max atom move = 1 8.24491e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.884 | 14.884 | 14.884 | 0.0 | 86.34 Neigh | 0.99582 | 0.99582 | 0.99582 | 0.0 | 5.78 Comm | 0.37591 | 0.37591 | 0.37591 | 0.0 | 2.18 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0021689 | 0.0021689 | 0.0021689 | 0.0 | 0.01 Other | | 0.9808 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 172 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 : 869904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869904 -313.09919 -313.09919 -201.42291 -117.24994 220.02797 -707.04677 -313.09919 0 870000 -313.10298 -313.10298 -1.7940357 -1.8971026 8.158696 -11.6437 -313.10298 0 870100 -313.10303 -313.10303 -0.2845752 -0.53584618 0.90544928 -1.2233287 -313.10303 0 870200 -313.10304 -313.10304 0.5786471 -1.1672136 -1.6645852 4.5677401 -313.10304 0 870300 -313.10304 -313.10304 -0.68318651 -0.56663468 -1.1570739 -0.32585098 -313.10304 0 870400 -313.10304 -313.10304 -0.5017388 -0.92497842 -0.43643634 -0.14380163 -313.10304 0 870500 -313.10304 -313.10304 0.08366867 -0.00029128268 0.22663998 0.024657308 -313.10304 0 870600 -313.10304 -313.10304 0.016942281 0.0024190757 0.025865684 0.022542084 -313.10304 0 870608 -313.10304 -313.10304 0.00017449856 0.0090961971 0.0010805849 -0.0096532863 -313.10304 0 Loop time of 12.2341 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.099186097 -313.10303793 -313.10303793 Force two-norm initial, final = 0.933094 1.62893e-05 Force max component initial, final = 0.857982 1.1716e-05 Final line search alpha, max atom move = 1 1.1716e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.64 | 10.64 | 10.64 | 0.0 | 86.97 Neigh | 0.59014 | 0.59014 | 0.59014 | 0.0 | 4.82 Comm | 0.39325 | 0.39325 | 0.39325 | 0.0 | 3.21 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.017827 | 0.017827 | 0.017827 | 0.0 | 0.15 Other | | 0.5925 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 870608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870608 -313.16905 -313.16905 -163.03747 -252.35627 231.46215 -468.21827 -313.16905 0 870700 -313.17085 -313.17085 -10.261792 -19.573947 -17.840001 6.6285725 -313.17085 0 870800 -313.17086 -313.17086 -1.0021247 2.7597297 -1.7816814 -3.9844224 -313.17086 0 870900 -313.17086 -313.17086 0.13263293 0.68971065 -0.70479269 0.41298082 -313.17086 0 871000 -313.17086 -313.17086 0.0025724684 0.011561196 -0.017664951 0.01382116 -313.17086 0 871061 -313.17086 -313.17086 0.0026802956 -0.0037987346 0.0064535616 0.0053860596 -313.17086 0 Loop time of 7.84892 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.169049005 -313.170863328 -313.170863328 Force two-norm initial, final = 0.720129 3.57621e-05 Force max component initial, final = 0.567969 7.82458e-06 Final line search alpha, max atom move = 1 7.82458e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9257 | 6.9257 | 6.9257 | 0.0 | 88.24 Neigh | 0.25187 | 0.25187 | 0.25187 | 0.0 | 3.21 Comm | 0.14542 | 0.14542 | 0.14542 | 0.0 | 1.85 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.01 Other | | 0.5247 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 871061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871061 -313.21014 -313.21014 -49.639608 -246.10715 329.65249 -232.46417 -313.21014 0 871100 -313.21069 -313.21069 -1.0036339 0.018382841 2.8777359 -5.9070203 -313.21069 0 871200 -313.21072 -313.21072 0.20423782 -0.13507399 0.30425931 0.44352814 -313.21072 0 871300 -313.21072 -313.21072 -0.28110693 0.30756872 -0.88008029 -0.27080922 -313.21072 0 871400 -313.21072 -313.21072 -0.037538426 -0.03277422 -0.0067194584 -0.0731216 -313.21072 0 871436 -313.21072 -313.21072 -0.00814012 -0.020216743 -0.0073743619 0.0031707443 -313.21072 0 Loop time of 6.42015 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.210140374 -313.21072283 -313.21072283 Force two-norm initial, final = 0.579317 2.86247e-05 Force max component initial, final = 0.399787 2.45221e-05 Final line search alpha, max atom move = 1 2.45221e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6544 | 5.6544 | 5.6544 | 0.0 | 88.07 Neigh | 0.23563 | 0.23563 | 0.23563 | 0.0 | 3.67 Comm | 0.14 | 0.14 | 0.14 | 0.0 | 2.18 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.3892 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 871436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871436 -313.22248 -313.22248 -14.858956 -319.60488 344.11975 -69.091737 -313.22248 0 871500 -313.22267 -313.22267 -1.5560216 -3.0172527 1.940143 -3.5909552 -313.22267 0 871600 -313.22267 -313.22267 -0.75882037 -0.42368397 0.33104667 -2.1838238 -313.22267 0 871700 -313.22267 -313.22267 0.3001833 0.21807606 1.1720346 -0.4895608 -313.22267 0 871800 -313.22267 -313.22267 -0.39795083 -0.52439679 -0.42402283 -0.24543287 -313.22267 0 871900 -313.22267 -313.22267 -0.0053073712 0.0056681957 -0.013065065 -0.0085252443 -313.22267 0 872000 -313.22267 -313.22267 0.00038623282 0.00051426965 0.00034126845 0.00030316034 -313.22267 0 872095 -313.22267 -313.22267 2.3949421e-06 -3.8252965e-06 3.9318962e-06 7.0782266e-06 -313.22267 0 Loop time of 10.986 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.22247778 -313.22267095 -313.22267095 Force two-norm initial, final = 0.576394 2.62778e-08 Force max component initial, final = 0.417304 8.58379e-09 Final line search alpha, max atom move = 1 8.58379e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.094 | 10.094 | 10.094 | 0.0 | 91.88 Neigh | 0.076075 | 0.076075 | 0.076075 | 0.0 | 0.69 Comm | 0.29531 | 0.29531 | 0.29531 | 0.0 | 2.69 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.01 Other | | 0.519 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872095 -313.21079 -313.21079 15.200786 -367.41555 343.83856 69.17935 -313.21079 0 872100 -313.21098 -313.21098 -53.555567 -16.077673 -47.081597 -97.507432 -313.21098 0 872200 -313.211 -313.211 -2.1702946 2.3190186 -4.5281096 -4.3017927 -313.211 0 872300 -313.211 -313.211 -1.2027938 -1.1708445 -1.2963425 -1.1411945 -313.211 0 872400 -313.211 -313.211 -0.00013991331 0.014386529 -0.0013745207 -0.013431748 -313.211 0 872500 -313.211 -313.211 -0.033665028 -0.013722946 -0.026485516 -0.060786621 -313.211 0 872600 -313.211 -313.211 -6.4020401e-06 -6.7809232e-06 -5.513901e-06 -6.911296e-06 -313.211 0 872700 -313.211 -313.211 5.8363406e-11 -7.6719772e-10 -2.554671e-09 3.4969589e-09 -313.211 0 872722 -313.211 -313.211 3.0343466e-08 8.7481338e-09 5.1400827e-08 3.0881438e-08 -313.211 0 Loop time of 10.3715 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 = -313.210794057 -313.210999232 -313.210999232 Force two-norm initial, final = 0.616574 7.40635e-11 Force max component initial, final = 0.445545 6.23106e-11 Final line search alpha, max atom move = 1 6.23106e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6102 | 9.6102 | 9.6102 | 0.0 | 92.66 Neigh | 0.047751 | 0.047751 | 0.047751 | 0.0 | 0.46 Comm | 0.19884 | 0.19884 | 0.19884 | 0.0 | 1.92 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.01 Other | | 0.5132 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872722 -313.18161 -313.18161 78.132374 -306.60333 336.75313 204.24732 -313.18161 0 872800 -313.18204 -313.18204 11.281879 -2.4482519 19.211577 17.082313 -313.18204 0 872900 -313.18205 -313.18205 -0.30074363 -0.383904 -1.1192287 0.60090179 -313.18205 0 873000 -313.18205 -313.18205 -0.32625313 -0.77602954 -0.23060542 0.027875578 -313.18205 0 873100 -313.18205 -313.18205 -0.037532459 0.13617679 0.071456873 -0.32023104 -313.18205 0 873200 -313.18205 -313.18205 0.0049469222 0.0060895012 0.0043216752 0.0044295903 -313.18205 0 873289 -313.18205 -313.18205 7.1604303e-06 -0.00013870781 0.00019734643 -3.7157324e-05 -313.18205 0 Loop time of 9.57264 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.181607685 -313.182047967 -313.182047967 Force two-norm initial, final = 0.608902 2.97828e-07 Force max component initial, final = 0.40837 2.39268e-07 Final line search alpha, max atom move = 1 2.39268e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6745 | 8.6745 | 8.6745 | 0.0 | 90.62 Neigh | 0.18559 | 0.18559 | 0.18559 | 0.0 | 1.94 Comm | 0.17805 | 0.17805 | 0.17805 | 0.0 | 1.86 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.01 Other | | 0.5331 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 873289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873289 -313.14509 -313.14509 112.50118 -245.13174 315.46966 267.16561 -313.14509 0 873300 -313.14558 -313.14558 -29.708358 39.79175 -107.50997 -21.40686 -313.14558 0 873400 -313.14574 -313.14574 -0.25563448 0.65914179 0.19507783 -1.6211231 -313.14574 0 873500 -313.14575 -313.14575 0.57728824 0.41991931 0.8776237 0.43432171 -313.14575 0 873600 -313.14575 -313.14575 -0.01673177 0.12593305 0.018565547 -0.1946939 -313.14575 0 873700 -313.14575 -313.14575 -0.001022691 0.00051465199 0.0032649789 -0.0068477038 -313.14575 0 873736 -313.14575 -313.14575 -0.00096481496 -0.001092821 -0.00095071818 -0.00085090568 -313.14575 0 Loop time of 7.7373 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 = -313.145088523 -313.145748487 -313.145748487 Force two-norm initial, final = 0.589562 2.99098e-06 Force max component initial, final = 0.3826 1.32592e-06 Final line search alpha, max atom move = 1 1.32592e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9029 | 6.9029 | 6.9029 | 0.0 | 89.22 Neigh | 0.33525 | 0.33525 | 0.33525 | 0.0 | 4.33 Comm | 0.14549 | 0.14549 | 0.14549 | 0.0 | 1.88 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.01 Other | | 0.3524 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 67 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 : 873736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873736 -313.10742 -313.10742 85.930806 -344.56764 261.22363 341.13643 -313.10742 0 873800 -313.10816 -313.10816 -1.8126696 7.1122887 -16.445647 3.8953495 -313.10816 0 873900 -313.10823 -313.10823 1.2216973 0.76706344 4.1174219 -1.2193933 -313.10823 0 874000 -313.10824 -313.10824 -1.2135297 -2.577394 -4.222546 3.1593508 -313.10824 0 874100 -313.10824 -313.10824 0.36312601 1.1147638 1.1642583 -1.189644 -313.10824 0 874200 -313.10824 -313.10824 0.0016173278 0.11875438 0.15830661 -0.27220901 -313.10824 0 874300 -313.10824 -313.10824 0.22518398 0.10780347 0.33627648 0.23147199 -313.10824 0 874400 -313.10824 -313.10824 0.022503685 0.10230862 -0.013938205 -0.020859359 -313.10824 0 874500 -313.10824 -313.10824 -0.00020427014 -0.00044625505 7.7977515e-05 -0.00024453288 -313.10824 0 874600 -313.10824 -313.10824 -8.1968471e-06 -1.2751906e-05 -1.1884265e-06 -1.0650209e-05 -313.10824 0 874679 -313.10824 -313.10824 7.0207539e-07 -1.081029e-06 1.3472411e-06 1.8400141e-06 -313.10824 0 Loop time of 16.095 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.107417828 -313.108241876 -313.108241876 Force two-norm initial, final = 0.674383 3.12029e-09 Force max component initial, final = 0.417967 2.23171e-09 Final line search alpha, max atom move = 1 2.23171e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.442 | 14.442 | 14.442 | 0.0 | 89.73 Neigh | 0.45647 | 0.45647 | 0.45647 | 0.0 | 2.84 Comm | 0.24635 | 0.24635 | 0.24635 | 0.0 | 1.53 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.018307 | 0.018307 | 0.018307 | 0.0 | 0.11 Other | | 0.9311 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 874679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874679 -313.07374 -313.07374 13.2442 -352.62341 204.50083 187.85518 -313.07374 0 874700 -313.07414 -313.07414 18.596285 3.8458265 -11.166415 63.109443 -313.07414 0 874800 -313.07417 -313.07417 -0.85265554 -2.3067485 1.2912149 -1.5424331 -313.07417 0 874900 -313.07418 -313.07418 0.013040083 0.013686232 -0.0087914056 0.034225423 -313.07418 0 875000 -313.07418 -313.07418 0.00069241507 -0.0055030163 0.0094279485 -0.001847687 -313.07418 0 875100 -313.07418 -313.07418 -3.7799039e-07 2.3665659e-06 -5.1062239e-06 1.6056868e-06 -313.07418 0 875200 -313.07418 -313.07418 6.4110868e-09 1.4490867e-08 2.2112929e-08 -1.7370536e-08 -313.07418 0 875261 -313.07418 -313.07418 5.5266499e-09 -1.3689399e-08 7.3861046e-09 2.2883244e-08 -313.07418 0 Loop time of 9.84471 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.073738606 -313.074175977 -313.074175977 Force two-norm initial, final = 0.550169 3.42362e-11 Force max component initial, final = 0.427811 2.77594e-11 Final line search alpha, max atom move = 1 2.77594e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8065 | 8.8065 | 8.8065 | 0.0 | 89.45 Neigh | 0.24793 | 0.24793 | 0.24793 | 0.0 | 2.52 Comm | 0.17517 | 0.17517 | 0.17517 | 0.0 | 1.78 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.041915 | 0.041915 | 0.041915 | 0.0 | 0.43 Other | | 0.573 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 42 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 : 875261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875261 -313.04655 -313.04655 112.65405 -194.38113 159.70929 372.63399 -313.04655 0 875300 -313.0472 -313.0472 -5.3194913 24.3148 -2.3050887 -37.968185 -313.0472 0 875400 -313.04726 -313.04726 -1.0834944 -2.0993283 -1.2694173 0.11826222 -313.04726 0 875500 -313.04727 -313.04727 -2.6985435 0.89846007 -6.1157077 -2.8783829 -313.04727 0 875600 -313.04727 -313.04727 -0.040006595 -0.1208764 -0.11295928 0.11381589 -313.04727 0 875700 -313.04727 -313.04727 -0.00016985261 0.0012943704 -0.0008122604 -0.00099166778 -313.04727 0 875800 -313.04727 -313.04727 -3.0861976e-08 -6.3137368e-07 -3.2999635e-07 8.6878411e-07 -313.04727 0 875900 -313.04727 -313.04727 1.4222433e-08 1.3950567e-08 2.3508902e-08 5.2078312e-09 -313.04727 0 875958 -313.04727 -313.04727 -2.3252528e-09 -3.8058508e-09 2.0980152e-10 -3.3797091e-09 -313.04727 0 Loop time of 11.7498 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.046550409 -313.047272476 -313.047272476 Force two-norm initial, final = 0.550862 1.10277e-11 Force max component initial, final = 0.452097 4.61899e-12 Final line search alpha, max atom move = 1 4.61899e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 89.42 Neigh | 0.34322 | 0.34322 | 0.34322 | 0.0 | 2.92 Comm | 0.17708 | 0.17708 | 0.17708 | 0.0 | 1.51 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.01 Other | | 0.7215 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 48 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 : 875958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875958 -313.02943 -313.02943 20.411844 -142.82579 93.729974 110.33135 -313.02943 0 876000 -313.02955 -313.02955 -9.7035621 -7.9846183 -7.8206908 -13.305377 -313.02955 0 876100 -313.02956 -313.02956 0.17403732 0.15394486 0.47153651 -0.10336943 -313.02956 0 876200 -313.02956 -313.02956 0.062210567 -0.089911886 -0.21018437 0.48672796 -313.02956 0 876300 -313.02956 -313.02956 0.033161008 0.12749627 0.045243125 -0.073256365 -313.02956 0 876390 -313.02956 -313.02956 -0.00034679226 -0.00025947213 -0.00016967642 -0.00061122823 -313.02956 0 Loop time of 7.21929 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.029427133 -313.029555999 -313.029555999 Force two-norm initial, final = 0.250626 1.85475e-06 Force max component initial, final = 0.173309 7.41651e-07 Final line search alpha, max atom move = 1 7.41651e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5839 | 6.5839 | 6.5839 | 0.0 | 91.20 Neigh | 0.057902 | 0.057902 | 0.057902 | 0.0 | 0.80 Comm | 0.10496 | 0.10496 | 0.10496 | 0.0 | 1.45 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.01 Other | | 0.4715 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 876390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876390 -313.02257 -313.02257 21.388241 -16.972753 35.71385 45.423626 -313.02257 0 876400 -313.02259 -313.02259 -3.6562297 -5.3861062 -3.9380306 -1.6445523 -313.02259 0 876500 -313.0226 -313.0226 -0.086992426 -0.33481111 0.097915471 -0.024081643 -313.0226 0 876600 -313.0226 -313.0226 -0.019867035 -0.041453158 -0.002796246 -0.015351701 -313.0226 0 876700 -313.0226 -313.0226 -0.0035972402 -0.0051855081 -0.0015512162 -0.0040549962 -313.0226 0 876800 -313.0226 -313.0226 0.00062735725 0.00060750622 0.00065115572 0.00062340981 -313.0226 0 876900 -313.0226 -313.0226 -4.9733451e-08 -1.3500496e-09 -1.4248409e-07 -5.3662147e-09 -313.0226 0 876907 -313.0226 -313.0226 4.3850782e-08 8.9281364e-08 4.0825054e-08 1.445929e-09 -313.0226 0 Loop time of 8.5595 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.022574181 -313.022597382 -313.022597382 Force two-norm initial, final = 0.0756823 1.25828e-10 Force max component initial, final = 0.05512 1.08345e-10 Final line search alpha, max atom move = 1 1.08345e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8523 | 7.8523 | 7.8523 | 0.0 | 91.74 Neigh | 0.087943 | 0.087943 | 0.087943 | 0.0 | 1.03 Comm | 0.084047 | 0.084047 | 0.084047 | 0.0 | 0.98 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.01 Other | | 0.5339 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 876907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876907 -313.02852 -313.02852 -21.971412 -7.0834629 -22.658478 -36.172295 -313.02852 0 877000 -313.02854 -313.02854 -0.1726606 0.87196885 -0.71842778 -0.67152287 -313.02854 0 877100 -313.02854 -313.02854 -0.20737912 0.21069479 -0.14206929 -0.69076285 -313.02854 0 877200 -313.02854 -313.02854 -0.013269532 -0.098545702 0.06814748 -0.0094103735 -313.02854 0 877300 -313.02854 -313.02854 0.0010770206 0.0015466795 0.0028715828 -0.0011872004 -313.02854 0 877323 -313.02854 -313.02854 -4.9149324e-05 0.00013209654 -0.00031415652 3.4612004e-05 -313.02854 0 Loop time of 6.84242 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.028521067 -313.028535345 -313.028535345 Force two-norm initial, final = 0.0545383 4.40764e-06 Force max component initial, final = 0.0438951 8.58045e-07 Final line search alpha, max atom move = 1 8.58045e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1829 | 6.1829 | 6.1829 | 0.0 | 90.36 Neigh | 0.086233 | 0.086233 | 0.086233 | 0.0 | 1.26 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 1.51 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.01 Other | | 0.4693 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 877323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877323 -313.04578 -313.04578 -21.937122 116.8419 -80.213399 -102.43987 -313.04578 0 877400 -313.04587 -313.04587 -0.60848653 -3.6150874 0.5708564 1.2187715 -313.04587 0 877500 -313.04587 -313.04587 0.22159137 0.084074608 1.0764357 -0.49573616 -313.04587 0 877600 -313.04587 -313.04587 0.023890692 -0.24681784 -0.15723057 0.47572048 -313.04587 0 877700 -313.04587 -313.04587 0.0096730426 0.011445679 0.01009936 0.0074740889 -313.04587 0 877780 -313.04587 -313.04587 -5.0988451e-05 -0.00082161643 0.00068955581 -2.0904738e-05 -313.04587 0 Loop time of 7.59295 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.045775161 -313.045873796 -313.045873796 Force two-norm initial, final = 0.215463 1.31262e-06 Force max component initial, final = 0.141783 9.96869e-07 Final line search alpha, max atom move = 1 9.96869e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9411 | 6.9411 | 6.9411 | 0.0 | 91.41 Neigh | 0.15542 | 0.15542 | 0.15542 | 0.0 | 2.05 Comm | 0.097511 | 0.097511 | 0.097511 | 0.0 | 1.28 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.01 Other | | 0.3979 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877780 -313.07298 -313.07298 -87.528817 119.62204 -158.52296 -223.68553 -313.07298 0 877800 -313.07329 -313.07329 0.088133089 2.5313887 2.7488598 -5.0158492 -313.07329 0 877900 -313.07335 -313.07335 0.17519622 0.46068387 0.9538168 -0.888912 -313.07335 0 878000 -313.07335 -313.07335 0.18867478 0.46597091 -1.0953971 1.1954505 -313.07335 0 878100 -313.07335 -313.07335 -0.097544809 -0.23943423 0.0048149023 -0.058015098 -313.07335 0 878200 -313.07335 -313.07335 0.085303451 0.10381021 0.15101241 0.0010877247 -313.07335 0 878219 -313.07335 -313.07335 -0.00041895161 0.0016118664 0.00070052517 -0.0035692464 -313.07335 0 Loop time of 7.50387 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.072984056 -313.073353895 -313.073353895 Force two-norm initial, final = 0.368955 1.03437e-05 Force max component initial, final = 0.271426 4.33108e-06 Final line search alpha, max atom move = 1 4.33108e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.654 | 6.654 | 6.654 | 0.0 | 88.67 Neigh | 0.23628 | 0.23628 | 0.23628 | 0.0 | 3.15 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 1.64 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.017204 | 0.017204 | 0.017204 | 0.0 | 0.23 Other | | 0.4733 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 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 : 878219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878219 -313.1086 -313.1086 -97.933829 190.95622 -213.39642 -271.3613 -313.1086 0 878300 -313.10915 -313.10915 1.2670693 1.3768871 4.8005521 -2.3762313 -313.10915 0 878400 -313.10916 -313.10916 1.1393168 0.22681274 0.94261514 2.2485225 -313.10916 0 878500 -313.10916 -313.10916 -0.38149327 0.21400691 -0.71705815 -0.64142858 -313.10916 0 878600 -313.10916 -313.10916 0.07532 0.17982453 0.10263006 -0.056494592 -313.10916 0 878700 -313.10916 -313.10916 0.0013743114 0.0034649888 0.0017173381 -0.0010593926 -313.10916 0 878800 -313.10916 -313.10916 0.0015819313 -0.0033201201 0.011164555 -0.0030986407 -313.10916 0 878900 -313.10916 -313.10916 0.0001122956 0.00010698042 7.6973715e-05 0.00015293267 -313.10916 0 878909 -313.10916 -313.10916 -0.00028119074 -0.00027771222 5.8219043e-05 -0.00062407904 -313.10916 0 Loop time of 11.6198 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.108600637 -313.109156891 -313.109156891 Force two-norm initial, final = 0.485677 8.46542e-07 Force max component initial, final = 0.329238 7.57208e-07 Final line search alpha, max atom move = 1 7.57208e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 89.65 Neigh | 0.23833 | 0.23833 | 0.23833 | 0.0 | 2.05 Comm | 0.20106 | 0.20106 | 0.20106 | 0.0 | 1.73 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 0.01 Other | | 0.7611 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 878909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878909 -313.14824 -313.14824 -48.704519 329.52532 -241.44347 -234.19541 -313.14824 0 879000 -313.14878 -313.14878 3.7732328 8.7133165 2.4562006 0.15018146 -313.14878 0 879100 -313.1488 -313.1488 -0.69087268 -0.1043937 -0.18669446 -1.7815299 -313.1488 0 879200 -313.1488 -313.1488 0.0068122402 0.012314061 -0.035275987 0.043398647 -313.1488 0 879300 -313.1488 -313.1488 0.00085491342 -0.013735276 0.00082308963 0.015476927 -313.1488 0 879399 -313.1488 -313.1488 -3.7947682e-06 -3.2040935e-06 -3.1838781e-06 -4.9963331e-06 -313.1488 0 Loop time of 8.44724 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.148236577 -313.148797177 -313.148797177 Force two-norm initial, final = 0.577503 9.73496e-09 Force max component initial, final = 0.399754 6.06168e-09 Final line search alpha, max atom move = 1 6.06168e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4276 | 7.4276 | 7.4276 | 0.0 | 87.93 Neigh | 0.35704 | 0.35704 | 0.35704 | 0.0 | 4.23 Comm | 0.22075 | 0.22075 | 0.22075 | 0.0 | 2.61 Output | 0.020547 | 0.020547 | 0.020547 | 0.0 | 0.24 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.01 Other | | 0.4203 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 879399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879399 -313.18556 -313.18556 -71.703165 308.03079 -294.12223 -229.01806 -313.18556 0 879400 -313.18569 -313.18569 73.369184 98.554154 19.250718 102.30268 -313.18569 0 879500 -313.18611 -313.18611 -6.4285798 -7.2333639 -12.523539 0.4711632 -313.18611 0 879600 -313.18612 -313.18612 -0.55512851 -0.74263647 0.13956397 -1.062313 -313.18612 0 879700 -313.18612 -313.18612 0.38045935 0.25643483 0.4505118 0.43443142 -313.18612 0 879800 -313.18612 -313.18612 -0.13691191 -0.048526331 -0.38134177 0.019132356 -313.18612 0 879900 -313.18612 -313.18612 -2.9123254e-05 0.00030844138 0.00013433366 -0.0005301448 -313.18612 0 879903 -313.18612 -313.18612 0.00069086337 -0.0026698299 0.0060890431 -0.0013466231 -313.18612 0 Loop time of 8.61841 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.18555531 -313.186118924 -313.186118924 Force two-norm initial, final = 0.592596 8.74886e-06 Force max component initial, final = 0.373653 7.38749e-06 Final line search alpha, max atom move = 1 7.38749e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5726 | 7.5726 | 7.5726 | 0.0 | 87.87 Neigh | 0.32958 | 0.32958 | 0.32958 | 0.0 | 3.82 Comm | 0.20042 | 0.20042 | 0.20042 | 0.0 | 2.33 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.01 Other | | 0.5146 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879903 -313.21582 -313.21582 -63.305271 319.67942 -328.74135 -180.85388 -313.21582 0 880000 -313.21624 -313.21624 -2.3424364 4.3019286 -15.234997 3.905759 -313.21624 0 880100 -313.21624 -313.21624 -0.10740185 0.41329213 -0.15115966 -0.58433801 -313.21624 0 880200 -313.21624 -313.21624 0.13978087 0.40032955 0.20372967 -0.18471662 -313.21624 0 880300 -313.21624 -313.21624 -2.3512808e-05 -0.0012406656 0.0038667135 -0.0026965863 -313.21624 0 880400 -313.21624 -313.21624 -1.8373511e-07 1.4861007e-06 -1.8359553e-06 -2.0135075e-07 -313.21624 0 880494 -313.21624 -313.21624 1.9963706e-09 7.7364218e-09 -3.8889763e-09 2.1416663e-09 -313.21624 0 Loop time of 9.93878 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.215816288 -313.216244255 -313.216244255 Force two-norm initial, final = 0.601784 1.39527e-11 Force max component initial, final = 0.398737 9.37968e-12 Final line search alpha, max atom move = 1 9.37968e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0585 | 9.0585 | 9.0585 | 0.0 | 91.14 Neigh | 0.27334 | 0.27334 | 0.27334 | 0.0 | 2.75 Comm | 0.13875 | 0.13875 | 0.13875 | 0.0 | 1.40 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.01 Other | | 0.4668 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 Neighbor list builds = 53 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 : 880494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880494 -313.23192 -313.23192 -19.249498 356.68166 -323.44444 -90.985709 -313.23192 0 880500 -313.23211 -313.23211 -14.169251 6.8148565 -28.570319 -20.752292 -313.23211 0 880600 -313.23214 -313.23214 -1.1295061 -2.7343509 -1.1786246 0.52445701 -313.23214 0 880700 -313.23214 -313.23214 0.57600209 1.0757228 0.62545827 0.026825229 -313.23214 0 880800 -313.23214 -313.23214 0.001662818 0.2228536 -0.083506559 -0.13435859 -313.23214 0 880900 -313.23214 -313.23214 0.00089020556 0.00056560705 0.0041377461 -0.0020327365 -313.23214 0 880939 -313.23214 -313.23214 -0.00021067672 -0.00022296093 -0.0002251204 -0.00018394882 -313.23214 0 Loop time of 7.45304 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.231915456 -313.232141124 -313.232141124 Force two-norm initial, final = 0.595376 5.47998e-07 Force max component initial, final = 0.43259 2.73113e-07 Final line search alpha, max atom move = 1 2.73113e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7783 | 6.7783 | 6.7783 | 0.0 | 90.95 Neigh | 0.14391 | 0.14391 | 0.14391 | 0.0 | 1.93 Comm | 0.064888 | 0.064888 | 0.064888 | 0.0 | 0.87 Output | 0.020546 | 0.020546 | 0.020546 | 0.0 | 0.28 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.01 Other | | 0.4445 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880939 -313.22678 -313.22678 6.8047656 322.12181 -333.19359 31.486072 -313.22678 0 881000 -313.22704 -313.22704 -6.9864576 -16.534759 2.8559339 -7.2805479 -313.22704 0 881100 -313.22706 -313.22706 -3.1617147 -1.7278403 -2.7510316 -5.0062721 -313.22706 0 881200 -313.22707 -313.22707 -1.9345643 -2.4233937 -1.1634204 -2.2168786 -313.22707 0 881300 -313.22707 -313.22707 0.27024464 -0.55152619 0.11386773 1.2483924 -313.22707 0 881400 -313.22707 -313.22707 -0.06731444 -0.28708995 0.65563628 -0.57048965 -313.22707 0 881500 -313.22707 -313.22707 0.30466191 0.74718152 -0.14929362 0.31609783 -313.22707 0 881600 -313.22707 -313.22707 0.01528192 -0.0022924063 0.046743026 0.0013951403 -313.22707 0 881700 -313.22707 -313.22707 0.00014452292 0.00016298615 8.5782662e-05 0.00018479994 -313.22707 0 881748 -313.22707 -313.22707 9.0399355e-07 2.0037822e-05 -3.8737242e-05 2.1411401e-05 -313.22707 0 Loop time of 13.5813 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.226778621 -313.227071467 -313.227071467 Force two-norm initial, final = 0.564015 8.26368e-08 Force max component initial, final = 0.404093 4.69964e-08 Final line search alpha, max atom move = 1 4.69964e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.285 | 12.285 | 12.285 | 0.0 | 90.45 Neigh | 0.40248 | 0.40248 | 0.40248 | 0.0 | 2.96 Comm | 0.31718 | 0.31718 | 0.31718 | 0.0 | 2.34 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.01 Other | | 0.575 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881748 -313.19602 -313.19602 78.327236 281.92491 -327.76055 280.81735 -313.19602 0 881800 -313.19655 -313.19655 4.4343597 1.6598968 4.8309403 6.812242 -313.19655 0 881900 -313.19658 -313.19658 0.68065021 4.4665458 1.1615447 -3.5861399 -313.19658 0 882000 -313.19658 -313.19658 0.20005993 0.36822889 0.23446975 -0.0025188484 -313.19658 0 882100 -313.19658 -313.19658 -0.079252261 -0.38510987 -0.20073086 0.34808395 -313.19658 0 882200 -313.19658 -313.19658 -0.14632509 0.047206349 0.044124491 -0.53030611 -313.19658 0 882300 -313.19658 -313.19658 0.11725246 0.25102667 0.085581049 0.015149643 -313.19658 0 882400 -313.19658 -313.19658 -5.7591225e-06 0.00065461387 -0.00079239307 0.00012050183 -313.19658 0 882416 -313.19658 -313.19658 -1.7437065e-06 0.00017832335 0.00011929255 -0.00030284702 -313.19658 0 Loop time of 11.3179 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 = -313.196022285 -313.196577478 -313.196577478 Force two-norm initial, final = 0.629526 5.04526e-07 Force max component initial, final = 0.397507 3.67262e-07 Final line search alpha, max atom move = 1 3.67262e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 90.25 Neigh | 0.31172 | 0.31172 | 0.31172 | 0.0 | 2.75 Comm | 0.23352 | 0.23352 | 0.23352 | 0.0 | 2.06 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.01 Other | | 0.5568 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 882416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882416 -313.13719 -313.13719 153.07838 268.71466 -273.56718 464.08765 -313.13719 0 882500 -313.13865 -313.13865 8.0468489 33.709155 3.7797019 -13.348311 -313.13865 0 882600 -313.13868 -313.13868 -0.0083778021 0.99676039 0.10553727 -1.1274311 -313.13868 0 882700 -313.13868 -313.13868 -0.15383686 -0.25628367 -0.19773299 -0.0074939078 -313.13868 0 882800 -313.13868 -313.13868 -0.00048299248 -0.0068848993 0.0062923842 -0.0008564623 -313.13868 0 882900 -313.13868 -313.13868 -9.7756756e-06 -5.7092525e-05 2.5507e-05 2.2584985e-06 -313.13868 0 882941 -313.13868 -313.13868 1.1064026e-06 2.0675379e-05 2.990111e-05 -4.7257281e-05 -313.13868 0 Loop time of 8.96676 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.137193588 -313.138677122 -313.138677122 Force two-norm initial, final = 0.743483 7.27819e-08 Force max component initial, final = 0.562902 5.73144e-08 Final line search alpha, max atom move = 1 5.73144e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9017 | 7.9017 | 7.9017 | 0.0 | 88.12 Neigh | 0.38868 | 0.38868 | 0.38868 | 0.0 | 4.33 Comm | 0.24728 | 0.24728 | 0.24728 | 0.0 | 2.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.4279 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 882941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882941 -313.05179 -313.05179 119.21256 111.22076 -286.8095 533.22642 -313.05179 0 883000 -313.05409 -313.05409 -19.876423 -31.861328 -21.934506 -5.8334347 -313.05409 0 883100 -313.05418 -313.05418 0.73534726 0.97602136 -0.27523817 1.5052586 -313.05418 0 883200 -313.05419 -313.05419 -0.076437052 1.2449674 -0.43341666 -1.0408619 -313.05419 0 883300 -313.05419 -313.05419 -0.078279818 -0.044899577 0.06876525 -0.25870513 -313.05419 0 883400 -313.05419 -313.05419 -0.098782274 0.46890179 -0.15631111 -0.6089375 -313.05419 0 883488 -313.05419 -313.05419 0.0084247825 0.0063964505 0.01307912 0.005798777 -313.05419 0 Loop time of 9.44009 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.051785651 -313.054186914 -313.054186914 Force two-norm initial, final = 0.771856 2.42753e-05 Force max component initial, final = 0.646892 1.58735e-05 Final line search alpha, max atom move = 1 1.58735e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2829 | 8.2829 | 8.2829 | 0.0 | 87.74 Neigh | 0.45015 | 0.45015 | 0.45015 | 0.0 | 4.77 Comm | 0.17145 | 0.17145 | 0.17145 | 0.0 | 1.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.041891 | 0.041891 | 0.041891 | 0.0 | 0.44 Other | | 0.4936 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 883488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883488 -312.94233 -312.94233 191.0918 64.822656 -240.84676 749.29951 -312.94233 0 883500 -312.94561 -312.94561 270.4857 183.02489 247.32705 381.10515 -312.94561 0 883600 -312.94652 -312.94652 -2.7813801 -3.5638995 -4.3269432 -0.45329761 -312.94652 0 883700 -312.94653 -312.94653 0.40751522 0.99535136 -0.9568598 1.1840541 -312.94653 0 883800 -312.94653 -312.94653 -0.45150131 -0.81917805 -0.2366921 -0.29863378 -312.94653 0 883900 -312.94653 -312.94653 -0.0035825926 -0.0021262981 -0.00085669753 -0.0077647823 -312.94653 0 884000 -312.94653 -312.94653 9.9558403e-06 4.9354016e-05 7.3743024e-05 -9.3229519e-05 -312.94653 0 884086 -312.94653 -312.94653 2.0996331e-07 3.8722953e-07 2.6839107e-07 -2.5730671e-08 -312.94653 0 Loop time of 10.3105 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.942326902 -312.946531754 -312.946531754 Force two-norm initial, final = 0.991584 1.49839e-09 Force max component initial, final = 0.909171 4.69977e-10 Final line search alpha, max atom move = 1 4.69977e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1915 | 9.1915 | 9.1915 | 0.0 | 89.15 Neigh | 0.38853 | 0.38853 | 0.38853 | 0.0 | 3.77 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 1.30 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.21 Other | | 0.5751 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 884086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884086 -312.81719 -312.81719 212.96444 -31.311591 -201.83871 872.04362 -312.81719 0 884100 -312.82161 -312.82161 -53.264981 -29.506744 -23.987652 -106.30054 -312.82161 0 884200 -312.8226 -312.8226 0.13858371 8.861222 -11.181604 2.736133 -312.8226 0 884300 -312.82268 -312.82268 -1.6651619 -2.9108064 -2.3360011 0.25132174 -312.82268 0 884400 -312.82268 -312.82268 1.461785 2.5158175 1.7100935 0.15944404 -312.82268 0 884500 -312.82268 -312.82268 -0.11328374 0.10780304 -0.16834234 -0.27931192 -312.82268 0 884600 -312.82268 -312.82268 0.00049122547 -0.00047280717 0.0043625046 -0.0024160211 -312.82268 0 884700 -312.82268 -312.82268 -0.00022870473 -0.00036194143 4.0955054e-05 -0.0003651278 -312.82268 0 884774 -312.82268 -312.82268 -2.3459703e-06 -1.1561049e-06 -3.771567e-06 -2.110239e-06 -312.82268 0 Loop time of 12.0261 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.81718693 -312.82268288 -312.82268288 Force two-norm initial, final = 1.12668 5.44552e-09 Force max component initial, final = 1.05838 4.57938e-09 Final line search alpha, max atom move = 1 4.57938e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 86.92 Neigh | 0.53132 | 0.53132 | 0.53132 | 0.0 | 4.42 Comm | 0.27569 | 0.27569 | 0.27569 | 0.0 | 2.29 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.01 Other | | 0.7641 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 Neighbor list builds = 125 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 : 884774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884774 -312.68271 -312.68271 173.57482 -188.89988 -184.56671 894.19105 -312.68271 0 884800 -312.68798 -312.68798 -18.94082 -11.397217 -21.567887 -23.857357 -312.68798 0 884900 -312.68864 -312.68864 -0.3868303 -0.66678717 -0.32399133 -0.16971241 -312.68864 0 885000 -312.68865 -312.68865 -0.60276763 0.95244043 -0.69903421 -2.0617091 -312.68865 0 885100 -312.68865 -312.68865 -1.3554134 -0.88779942 -0.99293333 -2.1855076 -312.68865 0 885200 -312.68865 -312.68865 -0.099566785 -0.098017587 -0.071707385 -0.12897538 -312.68865 0 885300 -312.68865 -312.68865 -0.0334258 -0.067978964 -0.033222902 0.00092446509 -312.68865 0 885400 -312.68865 -312.68865 -0.00042244174 0.00045055972 -0.00058684642 -0.0011310385 -312.68865 0 885418 -312.68865 -312.68865 -0.0011376581 -0.0030804521 -0.0041668373 0.0038343151 -312.68865 0 Loop time of 10.9839 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.682707259 -312.688648902 -312.688648902 Force two-norm initial, final = 1.17547 8.14427e-06 Force max component initial, final = 1.08559 5.06031e-06 Final line search alpha, max atom move = 1 5.06031e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8763 | 9.8763 | 9.8763 | 0.0 | 89.92 Neigh | 0.36814 | 0.36814 | 0.36814 | 0.0 | 3.35 Comm | 0.25331 | 0.25331 | 0.25331 | 0.0 | 2.31 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.01 Other | | 0.4845 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 73 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 : 885418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885418 -312.54378 -312.54378 182.38775 -242.71627 -147.59708 937.4766 -312.54378 0 885500 -312.55002 -312.55002 2.3734365 3.8417896 1.1551677 2.1233521 -312.55002 0 885600 -312.55006 -312.55006 0.62238242 1.4255059 -0.11689185 0.55853319 -312.55006 0 885700 -312.55006 -312.55006 -1.0610217 -1.5227085 -1.1386696 -0.52168705 -312.55006 0 885800 -312.55006 -312.55006 -0.056089086 0.20632879 -0.35985684 -0.0147392 -312.55006 0 885900 -312.55006 -312.55006 0.0070375659 0.054251176 0.0072666171 -0.040405095 -312.55006 0 886000 -312.55006 -312.55006 0.052405486 0.088406804 0.038458343 0.030351309 -312.55006 0 886100 -312.55006 -312.55006 -0.00047846791 0.0022197948 -0.0038746235 0.00021942497 -312.55006 0 886200 -312.55006 -312.55006 -1.0900229e-06 -1.4395795e-06 -3.0293671e-07 -1.5275526e-06 -312.55006 0 886226 -312.55006 -312.55006 6.334263e-07 6.5654287e-07 6.3647808e-07 6.0725797e-07 -312.55006 0 Loop time of 13.5499 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 = -312.543782684 -312.550063845 -312.550063845 Force two-norm initial, final = 1.23385 2.13276e-09 Force max component initial, final = 1.13844 7.97699e-10 Final line search alpha, max atom move = 1 7.97699e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.082 | 12.082 | 12.082 | 0.0 | 89.17 Neigh | 0.32686 | 0.32686 | 0.32686 | 0.0 | 2.41 Comm | 0.18313 | 0.18313 | 0.18313 | 0.0 | 1.35 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.042426 | 0.042426 | 0.042426 | 0.0 | 0.31 Other | | 0.9153 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 63 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 : 886226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886226 -312.40725 -312.40725 195.91912 -271.7672 -81.226924 940.75147 -312.40725 0 886300 -312.41333 -312.41333 4.6262092 24.103461 -10.6984 0.47356683 -312.41333 0 886400 -312.4134 -312.4134 -0.74460209 -2.019293 0.53673363 -0.75124687 -312.4134 0 886500 -312.4134 -312.4134 0.028702491 -1.471821 1.3985106 0.15941787 -312.4134 0 886600 -312.4134 -312.4134 0.12972198 -0.15918342 0.37170391 0.17664544 -312.4134 0 886700 -312.4134 -312.4134 0.18015479 0.10667397 -0.096821912 0.53061231 -312.4134 0 886800 -312.4134 -312.4134 -0.08888953 -0.046974842 -0.10883509 -0.11085866 -312.4134 0 886900 -312.4134 -312.4134 0.037696968 0.02028215 0.10936292 -0.016554163 -312.4134 0 887000 -312.4134 -312.4134 -0.0015689426 -0.0014151414 -0.0016155696 -0.0016761168 -312.4134 0 887072 -312.4134 -312.4134 -1.2853725e-06 5.5150744e-06 -7.1194764e-06 -2.2517153e-06 -312.4134 0 Loop time of 14.3341 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.407248304 -312.413402888 -312.413402888 Force two-norm initial, final = 1.23684 1.45701e-08 Force max component initial, final = 1.14274 8.65026e-09 Final line search alpha, max atom move = 1 8.65026e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.979 | 12.979 | 12.979 | 0.0 | 90.55 Neigh | 0.34778 | 0.34778 | 0.34778 | 0.0 | 2.43 Comm | 0.3133 | 0.3133 | 0.3133 | 0.0 | 2.19 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.022265 | 0.022265 | 0.022265 | 0.0 | 0.16 Other | | 0.6714 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 887072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887072 -312.41928 -312.41928 -7.8094934 0.9374599 12.525232 -36.891172 -312.41928 0 887100 -312.41929 -312.41929 1.6138152 3.1899987 -1.1114119 2.7628589 -312.41929 0 887200 -312.41929 -312.41929 -0.50303738 -0.55654913 0.96035556 -1.9129186 -312.41929 0 887300 -312.41929 -312.41929 0.044402963 0.16471573 0.03057559 -0.062082432 -312.41929 0 887400 -312.41929 -312.41929 0.043105499 0.014660333 0.055692983 0.058963183 -312.41929 0 887500 -312.41929 -312.41929 0.00074547424 0.0085819027 0.010707615 -0.017053095 -312.41929 0 887600 -312.41929 -312.41929 0.00022822664 0.00014145061 0.00024615774 0.00029707156 -312.41929 0 887700 -312.41929 -312.41929 5.3594486e-08 -1.0186066e-06 -1.2009061e-06 2.3802961e-06 -312.41929 0 887800 -312.41929 -312.41929 -2.4241547e-08 -4.840103e-08 2.2510816e-09 -2.6574693e-08 -312.41929 0 887900 -312.41929 -312.41929 -4.3504577e-09 -1.0702824e-08 -1.4374286e-08 1.2025737e-08 -312.41929 0 887913 -312.41929 -312.41929 3.1658048e-09 2.4798346e-09 3.7722736e-09 3.2453063e-09 -312.41929 0 Loop time of 13.8363 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.419284054 -312.419294005 -312.419294005 Force two-norm initial, final = 0.0490686 7.85567e-12 Force max component initial, final = 0.0448269 4.58364e-12 Final line search alpha, max atom move = 1 4.58364e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 91.75 Neigh | 0.047571 | 0.047571 | 0.047571 | 0.0 | 0.34 Comm | 0.25504 | 0.25504 | 0.25504 | 0.0 | 1.84 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.15 Modify | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 0.01 Other | | 0.8163 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887913 -312.28495 -312.28495 174.13874 -282.85235 -86.325228 891.5938 -312.28495 0 888000 -312.29016 -312.29016 -9.1377931 7.9908639 -12.523081 -22.881162 -312.29016 0 888100 -312.29028 -312.29028 -1.3095417 -1.7668011 -5.0823898 2.9205659 -312.29028 0 888200 -312.29029 -312.29029 1.8984973 3.6493611 1.2768317 0.76929913 -312.29029 0 888300 -312.29029 -312.29029 -0.24452032 -0.92115737 -1.519932 1.7075284 -312.29029 0 888400 -312.29029 -312.29029 -0.058715178 0.1007205 0.034394756 -0.31126079 -312.29029 0 888500 -312.29029 -312.29029 0.30286787 0.34474278 0.42343466 0.14042617 -312.29029 0 888600 -312.29029 -312.29029 0.00099144863 0.019444194 0.02376105 -0.040230898 -312.29029 0 888700 -312.29029 -312.29029 -0.019321403 -0.053965927 0.0087722015 -0.012770483 -312.29029 0 888800 -312.29029 -312.29029 -4.6876914e-07 -9.5564706e-07 -5.9777979e-07 1.4711943e-07 -312.29029 0 888846 -312.29029 -312.29029 -2.4033909e-06 -2.5781317e-06 -2.5628819e-06 -2.0691592e-06 -312.29029 0 Loop time of 16.013 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.284951233 -312.290290781 -312.290290781 Force two-norm initial, final = 1.18108 5.32794e-09 Force max component initial, final = 1.08337 3.13431e-09 Final line search alpha, max atom move = 1 3.13431e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.2 | 14.2 | 14.2 | 0.0 | 88.68 Neigh | 0.61151 | 0.61151 | 0.61151 | 0.0 | 3.82 Comm | 0.28454 | 0.28454 | 0.28454 | 0.0 | 1.78 Output | 0.016643 | 0.016643 | 0.016643 | 0.0 | 0.10 Modify | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.01 Other | | 0.8979 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888846 -312.1685 -312.1685 200.13829 -220.94554 -63.369213 884.72961 -312.1685 0 888900 -312.17335 -312.17335 -9.2092449 -11.663122 -32.452282 16.487669 -312.17335 0 889000 -312.17354 -312.17354 12.826846 16.983473 -4.491658 25.988722 -312.17354 0 889100 -312.17356 -312.17356 0.3196084 -0.098613847 0.38703478 0.67040427 -312.17356 0 889200 -312.17356 -312.17356 0.11857478 0.030233479 -0.058443415 0.38393428 -312.17356 0 889300 -312.17356 -312.17356 0.46305932 1.0061841 0.47814908 -0.095155214 -312.17356 0 889400 -312.17356 -312.17356 0.071101758 0.14911 0.11138849 -0.047193206 -312.17356 0 889500 -312.17356 -312.17356 0.048303718 0.054520436 0.11878345 -0.028392729 -312.17356 0 889600 -312.17356 -312.17356 0.004823748 0.004968002 0.0055126369 0.0039906052 -312.17356 0 889612 -312.17356 -312.17356 0.00093451314 -0.011538452 0.011108369 0.0032336222 -312.17356 0 Loop time of 13.2879 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.168495932 -312.173558661 -312.173558661 Force two-norm initial, final = 1.14541 2.04553e-05 Force max component initial, final = 1.07534 1.40319e-05 Final line search alpha, max atom move = 1 1.40319e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.897 | 11.897 | 11.897 | 0.0 | 89.53 Neigh | 0.48332 | 0.48332 | 0.48332 | 0.0 | 3.64 Comm | 0.24645 | 0.24645 | 0.24645 | 0.0 | 1.85 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.17 Other | | 0.6391 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889612 -312.06894 -312.06894 205.5184 -180.42617 10.808399 786.17297 -312.06894 0 889700 -312.0727 -312.0727 -0.14126111 -2.4825375 -12.157434 14.216188 -312.0727 0 889800 -312.07277 -312.07277 1.701812 2.1456643 3.9887775 -1.0290059 -312.07277 0 889900 -312.07278 -312.07278 2.1065769 0.46841758 2.0620353 3.7892777 -312.07278 0 890000 -312.07278 -312.07278 -1.2897759 -1.7278715 -0.9018854 -1.2395708 -312.07278 0 890100 -312.07278 -312.07278 0.10455022 0.068950607 0.4507586 -0.20605855 -312.07278 0 890200 -312.07278 -312.07278 0.015779431 0.074503518 -0.095521856 0.068356632 -312.07278 0 890300 -312.07278 -312.07278 -0.092469706 0.050449216 -0.19582529 -0.13203304 -312.07278 0 890400 -312.07278 -312.07278 0.0038440112 0.00022122011 0.007815734 0.0034950795 -312.07278 0 890444 -312.07278 -312.07278 0.00029393511 0.00013862567 0.00039439608 0.00034878359 -312.07278 0 Loop time of 14.2053 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 = -312.068944881 -312.072779268 -312.072779268 Force two-norm initial, final = 1.01079 7.12202e-07 Force max component initial, final = 0.955902 4.79682e-07 Final line search alpha, max atom move = 1 4.79682e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.77 | 12.77 | 12.77 | 0.0 | 89.89 Neigh | 0.30338 | 0.30338 | 0.30338 | 0.0 | 2.14 Comm | 0.37038 | 0.37038 | 0.37038 | 0.0 | 2.61 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.01 Other | | 0.7598 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 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 : 890444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890444 -311.98759 -311.98759 140.19033 -195.10147 22.268721 593.40375 -311.98759 0 890500 -311.98984 -311.98984 -1.8203183 38.204287 -17.986601 -25.678641 -311.98984 0 890600 -311.98989 -311.98989 1.2501691 1.7525495 1.6535076 0.34445022 -311.98989 0 890700 -311.98989 -311.98989 -0.12792836 1.1784316 -0.25471986 -1.3074969 -311.98989 0 890800 -311.98989 -311.98989 -0.42423066 1.0959111 0.908856 -3.2774591 -311.98989 0 890900 -311.98989 -311.98989 0.014589534 0.028369918 0.0010337687 0.014364915 -311.98989 0 890923 -311.98989 -311.98989 -0.0046092511 -0.0077979137 0.0021211 -0.0081509395 -311.98989 0 Loop time of 8.34153 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.987594007 -311.98989212 -311.98989212 Force two-norm initial, final = 0.785801 2.40247e-05 Force max component initial, final = 0.721783 9.91384e-06 Final line search alpha, max atom move = 1 9.91384e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2974 | 7.2974 | 7.2974 | 0.0 | 87.48 Neigh | 0.4154 | 0.4154 | 0.4154 | 0.0 | 4.98 Comm | 0.1765 | 0.1765 | 0.1765 | 0.0 | 2.12 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.01 Other | | 0.451 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 890923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890923 -311.92341 -311.92341 143.72318 -112.4446 46.019007 497.59513 -311.92341 0 891000 -311.92488 -311.92488 0.52806022 -5.3360881 3.3341576 3.5861112 -311.92488 0 891100 -311.9249 -311.9249 2.331097 2.3525027 1.7328591 2.9079293 -311.9249 0 891200 -311.92491 -311.92491 -0.66204015 0.12049361 0.05942403 -2.1660381 -311.92491 0 891300 -311.92491 -311.92491 0.11548604 0.16453066 0.058566016 0.12336143 -311.92491 0 891400 -311.92491 -311.92491 0.083787981 0.042507414 0.092448414 0.11640811 -311.92491 0 891500 -311.92491 -311.92491 0.008210979 -0.01206369 0.0084240044 0.028272623 -311.92491 0 891600 -311.92491 -311.92491 0.0060119342 0.008700834 0.0051269819 0.0042079867 -311.92491 0 891700 -311.92491 -311.92491 1.0132433e-05 5.9131423e-05 -0.00023479132 0.00020605719 -311.92491 0 891800 -311.92491 -311.92491 5.8979942e-08 9.3236544e-08 5.8352486e-08 2.5350796e-08 -311.92491 0 891875 -311.92491 -311.92491 5.0853834e-08 1.9204393e-08 5.5561379e-08 7.779573e-08 -311.92491 0 Loop time of 15.9814 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.923409154 -311.924905449 -311.924905449 Force two-norm initial, final = 0.642511 1.18858e-10 Force max component initial, final = 0.605392 9.4649e-11 Final line search alpha, max atom move = 1 9.4649e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.323 | 14.323 | 14.323 | 0.0 | 89.63 Neigh | 0.37742 | 0.37742 | 0.37742 | 0.0 | 2.36 Comm | 0.38258 | 0.38258 | 0.38258 | 0.0 | 2.39 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0020094 | 0.0020094 | 0.0020094 | 0.0 | 0.01 Other | | 0.8956 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891875 -311.87997 -311.87997 141.33539 2.280417 55.540758 366.18501 -311.87997 0 891900 -311.88069 -311.88069 0.15362558 -0.36160663 -23.086248 23.908731 -311.88069 0 892000 -311.88078 -311.88078 1.7829456 0.6736075 2.698872 1.9763574 -311.88078 0 892100 -311.88078 -311.88078 -0.87199528 -0.25563934 -1.4665898 -0.89375673 -311.88078 0 892200 -311.88078 -311.88078 0.29390751 0.28241819 0.29187611 0.30742824 -311.88078 0 892300 -311.88078 -311.88078 0.017362089 -0.012969545 0.058606543 0.0064492688 -311.88078 0 892400 -311.88078 -311.88078 0.00021535143 -0.00056835676 -0.0023345077 0.0035489188 -311.88078 0 892479 -311.88078 -311.88078 8.1122376e-06 -2.30771e-05 5.2087667e-05 -4.673854e-06 -311.88078 0 Loop time of 10.1662 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.879966855 -311.880780853 -311.880780853 Force two-norm initial, final = 0.464736 9.21817e-08 Force max component initial, final = 0.445619 6.33972e-08 Final line search alpha, max atom move = 1 6.33972e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.142 | 9.142 | 9.142 | 0.0 | 89.93 Neigh | 0.26611 | 0.26611 | 0.26611 | 0.0 | 2.62 Comm | 0.2095 | 0.2095 | 0.2095 | 0.0 | 2.06 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.21 Other | | 0.5267 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 58 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 : 892479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892479 -311.85669 -311.85669 33.051472 -86.075409 15.987939 169.24189 -311.85669 0 892500 -311.85687 -311.85687 -3.0046053 -3.5942061 -2.5043271 -2.9152826 -311.85687 0 892600 -311.85689 -311.85689 -0.10258053 -0.33368172 -0.33100691 0.35694705 -311.85689 0 892700 -311.85689 -311.85689 -0.1598096 0.099118962 0.10606603 -0.68461379 -311.85689 0 892800 -311.85689 -311.85689 0.10239784 0.16254325 0.19013487 -0.045484595 -311.85689 0 892900 -311.85689 -311.85689 0.0030714948 0.08711368 -0.081042196 0.0031430003 -311.85689 0 892944 -311.85689 -311.85689 0.000225349 -0.0035700275 0.0081678184 -0.0039217439 -311.85689 0 Loop time of 7.70908 on 1 procs for 465 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 = -311.856694598 -311.856887011 -311.856887011 Force two-norm initial, final = 0.238585 1.19238e-05 Force max component initial, final = 0.206 9.94203e-06 Final line search alpha, max atom move = 1 9.94203e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.028 | 7.028 | 7.028 | 0.0 | 91.16 Neigh | 0.12979 | 0.12979 | 0.12979 | 0.0 | 1.68 Comm | 0.065449 | 0.065449 | 0.065449 | 0.0 | 0.85 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.017263 | 0.017263 | 0.017263 | 0.0 | 0.22 Other | | 0.4684 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 892944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892944 -311.85416 -311.85416 -22.984728 -74.868383 20.293526 -14.379326 -311.85416 0 893000 -311.85418 -311.85418 -1.6510258 -0.19426586 0.85874825 -5.6175597 -311.85418 0 893100 -311.85418 -311.85418 1.7709009 -1.5075876 7.1861844 -0.36589413 -311.85418 0 893200 -311.85418 -311.85418 0.094831865 -0.27636695 0.37362559 0.18723696 -311.85418 0 893300 -311.85419 -311.85419 -0.12862374 0.60442165 -0.7562869 -0.23400598 -311.85419 0 893400 -311.85419 -311.85419 0.0014883409 0.0022858984 0.0024979038 -0.00031877963 -311.85419 0 893401 -311.85419 -311.85419 -0.0039043675 -0.0064055393 -0.0028460477 -0.0024615155 -311.85419 0 Loop time of 7.57684 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.854155086 -311.8541851 -311.8541851 Force two-norm initial, final = 0.0975781 1.06103e-05 Force max component initial, final = 0.091135 7.79751e-06 Final line search alpha, max atom move = 1 7.79751e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9814 | 6.9814 | 6.9814 | 0.0 | 92.14 Neigh | 0.074307 | 0.074307 | 0.074307 | 0.0 | 0.98 Comm | 0.065299 | 0.065299 | 0.065299 | 0.0 | 0.86 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.01 Other | | 0.4547 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 893401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893401 -311.87307 -311.87307 -26.178129 26.266818 27.363655 -132.16486 -311.87307 0 893500 -311.87319 -311.87319 0.69660506 2.6955603 -2.031707 1.4259619 -311.87319 0 893600 -311.87319 -311.87319 -0.00050718379 -0.23681155 0.74276914 -0.50747914 -311.87319 0 893700 -311.87319 -311.87319 -0.15212945 0.018222389 -0.27601211 -0.19859862 -311.87319 0 893800 -311.87319 -311.87319 -0.0046925595 0.074962318 -0.11274228 0.023702283 -311.87319 0 893900 -311.87319 -311.87319 0.0020752829 0.0016498214 0.0022796091 0.0022964182 -311.87319 0 894000 -311.87319 -311.87319 7.3725827e-06 2.2360044e-05 -1.0888394e-05 1.0646098e-05 -311.87319 0 894020 -311.87319 -311.87319 9.6188027e-06 1.0762547e-05 1.2064706e-05 6.0291558e-06 -311.87319 0 Loop time of 10.2214 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.87307484 -311.873188877 -311.873188877 Force two-norm initial, final = 0.172848 2.16649e-08 Force max component initial, final = 0.160875 1.46847e-08 Final line search alpha, max atom move = 1 1.46847e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4071 | 9.4071 | 9.4071 | 0.0 | 92.03 Neigh | 0.075826 | 0.075826 | 0.075826 | 0.0 | 0.74 Comm | 0.20757 | 0.20757 | 0.20757 | 0.0 | 2.03 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.01 Other | | 0.5294 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 17 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 : 894020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894020 -311.91181 -311.91181 -52.429755 56.404173 35.885953 -249.57939 -311.91181 0 894100 -311.91228 -311.91228 -1.7934093 -3.7335323 -0.78677257 -0.85992314 -311.91228 0 894200 -311.91229 -311.91229 -0.31444837 0.24083052 -3.2244927 2.0403171 -311.91229 0 894300 -311.91229 -311.91229 1.4644023 1.8048142 0.18987531 2.3985173 -311.91229 0 894400 -311.91229 -311.91229 0.031479365 -0.033280048 0.017378376 0.11033977 -311.91229 0 894500 -311.91229 -311.91229 -0.12702023 -0.18200978 -0.20101876 0.0019678528 -311.91229 0 894600 -311.91229 -311.91229 0.0012382771 0.0050549773 0.0062048453 -0.0075449914 -311.91229 0 894615 -311.91229 -311.91229 -0.012046823 -0.012797092 -0.012252013 -0.011091363 -311.91229 0 Loop time of 10.0075 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.911810314 -311.912294798 -311.912294798 Force two-norm initial, final = 0.327278 3.08526e-05 Force max component initial, final = 0.303781 1.55742e-05 Final line search alpha, max atom move = 1 1.55742e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.963 | 8.963 | 8.963 | 0.0 | 89.56 Neigh | 0.21482 | 0.21482 | 0.21482 | 0.0 | 2.15 Comm | 0.17209 | 0.17209 | 0.17209 | 0.0 | 1.72 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.22 Other | | 0.6356 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894615 -311.97143 -311.97143 -94.316832 65.428205 40.252285 -388.63099 -311.97143 0 894700 -311.97249 -311.97249 1.8885038 23.241637 -3.3748678 -14.201257 -311.97249 0 894800 -311.9725 -311.9725 -0.053089388 1.2989596 -2.8321298 1.373902 -311.9725 0 894900 -311.9725 -311.9725 -1.0101533 -1.7036809 -0.58550366 -0.74127525 -311.9725 0 895000 -311.9725 -311.9725 0.01568514 0.045503443 -0.012669462 0.01422144 -311.9725 0 895100 -311.9725 -311.9725 0.00031070085 -0.0026444447 0.00048457178 0.0030919755 -311.9725 0 895200 -311.9725 -311.9725 0.00015814271 0.00032450321 0.0010223492 -0.00087242427 -311.9725 0 895300 -311.9725 -311.9725 7.7632789e-05 -6.6180355e-05 2.6526243e-05 0.00027255248 -311.9725 0 895400 -311.9725 -311.9725 -2.8224497e-09 -3.272014e-09 -5.1827612e-09 -1.2573915e-11 -311.9725 0 895474 -311.9725 -311.9725 -4.3415452e-09 -7.5266766e-09 -1.3335507e-09 -4.1644084e-09 -311.9725 0 Loop time of 14.3899 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.971428383 -311.972503486 -311.972503486 Force two-norm initial, final = 0.500714 1.16059e-11 Force max component initial, final = 0.472976 9.15839e-12 Final line search alpha, max atom move = 1 9.15839e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.132 | 13.132 | 13.132 | 0.0 | 91.26 Neigh | 0.17622 | 0.17622 | 0.17622 | 0.0 | 1.22 Comm | 0.31235 | 0.31235 | 0.31235 | 0.0 | 2.17 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.034318 | 0.034318 | 0.034318 | 0.0 | 0.24 Other | | 0.7343 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 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 : 895474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895474 -312.04948 -312.04948 -77.33436 191.36627 73.938521 -497.30787 -312.04948 0 895500 -312.05104 -312.05104 -13.740669 38.679797 -23.996738 -55.905066 -312.05104 0 895600 -312.05131 -312.05131 1.6211043 1.2996633 2.8842831 0.67936652 -312.05131 0 895700 -312.05131 -312.05131 1.5110492 1.3085611 1.3538459 1.8707406 -312.05131 0 895800 -312.05131 -312.05131 -0.77217336 -0.79973998 -0.67573513 -0.84104496 -312.05131 0 895900 -312.05131 -312.05131 -0.55272964 -0.57153747 -0.34417863 -0.74247281 -312.05131 0 896000 -312.05131 -312.05131 0.042922762 0.087448803 0.048863833 -0.0075443491 -312.05131 0 896097 -312.05131 -312.05131 -0.023554454 -0.01644254 0.0039061423 -0.058126964 -312.05131 0 Loop time of 10.5486 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.04947653 -312.051307318 -312.051307318 Force two-norm initial, final = 0.676961 8.5359e-05 Force max component initial, final = 0.605137 7.07363e-05 Final line search alpha, max atom move = 1 7.07363e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4136 | 9.4136 | 9.4136 | 0.0 | 89.24 Neigh | 0.38393 | 0.38393 | 0.38393 | 0.0 | 3.64 Comm | 0.15016 | 0.15016 | 0.15016 | 0.0 | 1.42 Output | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.20 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 0.579 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 896097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896097 -312.14464 -312.14464 -152.02795 195.59395 -27.681943 -623.99584 -312.14464 0 896100 -312.14545 -312.14545 -45.353503 -587.89236 496.46228 -44.630427 -312.14545 0 896200 -312.14746 -312.14746 -1.0252571 2.9258398 -1.5862438 -4.4153674 -312.14746 0 896300 -312.1475 -312.1475 -2.6866806 -3.2341601 -0.56535485 -4.2605268 -312.1475 0 896400 -312.1475 -312.1475 0.59960687 0.073243183 0.054153835 1.6714236 -312.1475 0 896500 -312.14751 -312.14751 0.0032307468 0.0037137649 -0.0009990597 0.0069775352 -312.14751 0 896600 -312.14751 -312.14751 0.0011542051 0.0027514729 0.0023600319 -0.0016488895 -312.14751 0 896696 -312.14751 -312.14751 1.041789e-05 1.7009082e-05 1.7659429e-05 -3.4148427e-06 -312.14751 0 Loop time of 10.3843 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.144642581 -312.147505051 -312.147505051 Force two-norm initial, final = 0.825018 3.17751e-08 Force max component initial, final = 0.759147 2.14807e-08 Final line search alpha, max atom move = 1 2.14807e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9976 | 8.9976 | 8.9976 | 0.0 | 86.65 Neigh | 0.54014 | 0.54014 | 0.54014 | 0.0 | 5.20 Comm | 0.31852 | 0.31852 | 0.31852 | 0.0 | 3.07 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.01 Other | | 0.5266 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896696 -312.2547 -312.2547 -142.09219 246.81656 55.688846 -728.78196 -312.2547 0 896700 -312.25708 -312.25708 371.81028 363.02827 439.90037 312.5022 -312.25708 0 896800 -312.25844 -312.25844 -3.8027273 16.189502 -24.481265 -3.1164184 -312.25844 0 896900 -312.25851 -312.25851 -1.5858489 1.713149 -2.3950843 -4.0756113 -312.25851 0 897000 -312.25852 -312.25852 0.0036123869 -0.51359136 0.74463694 -0.22020842 -312.25852 0 897100 -312.25852 -312.25852 0.28574003 0.70118221 0.33254931 -0.17651144 -312.25852 0 897200 -312.25852 -312.25852 -0.0069830781 -0.019889762 -0.042307598 0.041248126 -312.25852 0 897300 -312.25852 -312.25852 1.1614594e-05 0.0090741492 0.0030015627 -0.012040868 -312.25852 0 897380 -312.25852 -312.25852 -0.00062270409 0.0033376088 0.0010197035 -0.0062254246 -312.25852 0 Loop time of 11.7926 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.254699146 -312.258517497 -312.258517497 Force two-norm initial, final = 0.969697 1.08599e-05 Force max component initial, final = 0.886392 7.57283e-06 Final line search alpha, max atom move = 1 7.57283e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.162 | 10.162 | 10.162 | 0.0 | 86.17 Neigh | 0.69992 | 0.69992 | 0.69992 | 0.0 | 5.94 Comm | 0.21066 | 0.21066 | 0.21066 | 0.0 | 1.79 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.01 Other | | 0.7188 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 143 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897380 -312.37636 -312.37636 -154.05108 257.84492 75.645634 -795.6438 -312.37636 0 897400 -312.38012 -312.38012 -91.398814 -139.66715 65.410945 -199.94024 -312.38012 0 897500 -312.38101 -312.38101 3.5978566 3.7862067 4.0978233 2.9095398 -312.38101 0 897600 -312.38105 -312.38105 1.4564 2.3763619 -0.29588402 2.2887222 -312.38105 0 897700 -312.38105 -312.38105 -0.25473456 -1.3220315 0.98392697 -0.42609921 -312.38105 0 897800 -312.38105 -312.38105 -0.02757102 -0.29342745 0.4199855 -0.20927111 -312.38105 0 897832 -312.38105 -312.38105 -0.010991978 -0.037017725 -0.0025852004 0.0066269906 -312.38105 0 Loop time of 7.94084 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.376359455 -312.381049914 -312.381049914 Force two-norm initial, final = 1.05625 5.58687e-05 Force max component initial, final = 0.967463 4.49894e-05 Final line search alpha, max atom move = 1 4.49894e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8603 | 6.8603 | 6.8603 | 0.0 | 86.39 Neigh | 0.54525 | 0.54525 | 0.54525 | 0.0 | 6.87 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 2.13 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.01 Other | | 0.3654 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 897832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897832 -312.50603 -312.50603 -188.08565 251.73284 89.20381 -905.1936 -312.50603 0 897900 -312.51163 -312.51163 -17.096137 -15.338555 -27.91781 -8.0320461 -312.51163 0 898000 -312.51195 -312.51195 10.613632 5.9302209 19.002994 6.9076818 -312.51195 0 898100 -312.51196 -312.51196 2.0005575 0.8137993 1.9599824 3.2278908 -312.51196 0 898200 -312.51196 -312.51196 0.49911057 1.1282864 -1.2341256 1.6031709 -312.51196 0 898300 -312.51196 -312.51196 0.10034876 0.17489867 0.057057199 0.069090419 -312.51196 0 898314 -312.51196 -312.51196 0.0077059923 -0.00034557652 0.01435827 0.0091052829 -312.51196 0 Loop time of 8.34535 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.506028199 -312.511958752 -312.511958752 Force two-norm initial, final = 1.18357 4.61725e-05 Force max component initial, final = 1.10037 1.74482e-05 Final line search alpha, max atom move = 1 1.74482e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2215 | 7.2215 | 7.2215 | 0.0 | 86.53 Neigh | 0.52773 | 0.52773 | 0.52773 | 0.0 | 6.32 Comm | 0.20199 | 0.20199 | 0.20199 | 0.0 | 2.42 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.01 Other | | 0.393 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 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 : 898314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898314 -312.6405 -312.6405 -203.79963 222.84895 80.705243 -914.95309 -312.6405 0 898400 -312.64662 -312.64662 -20.492517 -38.508616 -10.272382 -12.696554 -312.64662 0 898500 -312.64682 -312.64682 -1.0023911 1.0132764 -2.3095526 -1.7108972 -312.64682 0 898600 -312.64683 -312.64683 0.36419591 0.32434328 0.23802119 0.53022326 -312.64683 0 898700 -312.64683 -312.64683 -0.16043594 0.40651053 -0.017577003 -0.87024135 -312.64683 0 898800 -312.64683 -312.64683 0.035543331 -0.00091856318 0.064855241 0.042693316 -312.64683 0 898900 -312.64683 -312.64683 -0.0037944829 -0.0021639936 -0.0074539046 -0.0017655504 -312.64683 0 899000 -312.64683 -312.64683 -2.7275128e-05 0.00012730879 -0.00015633149 -5.2802689e-05 -312.64683 0 899100 -312.64683 -312.64683 -5.041133e-09 -8.3399922e-10 -5.650934e-09 -8.6384656e-09 -312.64683 0 899126 -312.64683 -312.64683 -3.0395789e-08 -1.5809385e-08 -4.4853527e-08 -3.0524455e-08 -312.64683 0 Loop time of 13.8314 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.64050499 -312.646827711 -312.646827711 Force two-norm initial, final = 1.18641 6.90701e-11 Force max component initial, final = 1.11181 5.4485e-11 Final line search alpha, max atom move = 1 5.4485e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.119 | 12.119 | 12.119 | 0.0 | 87.62 Neigh | 0.57314 | 0.57314 | 0.57314 | 0.0 | 4.14 Comm | 0.26823 | 0.26823 | 0.26823 | 0.0 | 1.94 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.01 Other | | 0.8693 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 113 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 : 899126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899126 -312.77394 -312.77394 -199.99722 179.49426 82.158227 -861.64416 -312.77394 0 899200 -312.77992 -312.77992 -44.525995 8.1753989 -76.726982 -65.026403 -312.77992 0 899300 -312.78014 -312.78014 -0.60796366 -0.45914471 1.7659526 -3.1306989 -312.78014 0 899400 -312.78015 -312.78015 -2.9930384 -1.225178 -4.1106916 -3.6432458 -312.78015 0 899500 -312.78015 -312.78015 -0.38153481 -0.5246956 -0.34579127 -0.27411757 -312.78015 0 899600 -312.78015 -312.78015 -0.23475657 0.11211236 -0.90918324 0.092801162 -312.78015 0 899700 -312.78015 -312.78015 0.00064149783 0.0015426521 -0.0056695816 0.0060514231 -312.78015 0 899742 -312.78015 -312.78015 0.0004726463 0.00023715303 0.00011832998 0.0010624559 -312.78015 0 Loop time of 10.767 on 1 procs for 616 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 = -312.773941154 -312.780150143 -312.780150143 Force two-norm initial, final = 1.11341 1.82836e-06 Force max component initial, final = 1.04662 1.2908e-06 Final line search alpha, max atom move = 1 1.2908e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3368 | 9.3368 | 9.3368 | 0.0 | 86.72 Neigh | 0.59908 | 0.59908 | 0.59908 | 0.0 | 5.56 Comm | 0.26748 | 0.26748 | 0.26748 | 0.0 | 2.48 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.20 Other | | 0.5418 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 113 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 : 899742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899742 -312.89936 -312.89936 -147.6948 125.51333 194.4608 -763.05853 -312.89936 0 899800 -312.90406 -312.90406 -40.098859 -56.628328 -57.782399 -5.88585 -312.90406 0 899900 -312.90424 -312.90424 6.3877488 0.30998888 10.858732 7.9945252 -312.90424 0 900000 -312.90425 -312.90425 0.072490181 0.30511468 0.30129809 -0.38894222 -312.90425 0 900100 -312.90425 -312.90425 -0.010256489 -0.030539421 -0.025592438 0.025362393 -312.90425 0 900164 -312.90425 -312.90425 0.0011687769 0.0043347036 -0.00023631672 -0.00059205622 -312.90425 0 Loop time of 7.50842 on 1 procs for 422 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.899357139 -312.90424601 -312.90424601 Force two-norm initial, final = 1.00566 1.40064e-05 Force max component initial, final = 0.926511 5.26113e-06 Final line search alpha, max atom move = 1 5.26113e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.369 | 6.369 | 6.369 | 0.0 | 84.83 Neigh | 0.57394 | 0.57394 | 0.57394 | 0.0 | 7.64 Comm | 0.18343 | 0.18343 | 0.18343 | 0.0 | 2.44 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.01 Other | | 0.3809 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 105 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 : 900164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900164 -313.0084 -313.0084 -248.52752 -15.571507 157.41484 -887.42589 -313.0084 0 900200 -313.01307 -313.01307 -31.616317 -60.634855 -45.933892 11.719796 -313.01307 0 900300 -313.01363 -313.01363 -13.004485 -11.39654 -9.6049303 -18.011984 -313.01363 0 900400 -313.01365 -313.01365 -3.765238 -0.013228862 -7.7661812 -3.5163039 -313.01365 0 900500 -313.01365 -313.01365 -1.9595884 -1.9010331 -1.5104021 -2.4673298 -313.01365 0 900600 -313.01366 -313.01366 1.1269555 0.75947512 0.88735013 1.7340412 -313.01366 0 900700 -313.01366 -313.01366 0.077894305 0.62243157 0.65339475 -1.0421434 -313.01366 0 900800 -313.01366 -313.01366 0.30579599 0.3358703 0.37823378 0.20328389 -313.01366 0 900900 -313.01366 -313.01366 0.0094576456 -0.036331276 0.090214232 -0.025510019 -313.01366 0 901000 -313.01366 -313.01366 0.0002330087 0.00067733093 0.00088308571 -0.00086139056 -313.01366 0 901071 -313.01366 -313.01366 -9.653553e-05 -0.00012350518 7.0378627e-05 -0.00023648004 -313.01366 0 Loop time of 15.6038 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.008403112 -313.01365696 -313.01365696 Force two-norm initial, final = 1.12275 3.75166e-07 Force max component initial, final = 1.07727 2.87131e-07 Final line search alpha, max atom move = 1 2.87131e-07 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.842 | 13.842 | 13.842 | 0.0 | 88.71 Neigh | 0.64002 | 0.64002 | 0.64002 | 0.0 | 4.10 Comm | 0.29063 | 0.29063 | 0.29063 | 0.0 | 1.86 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 0.01 Other | | 0.8284 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 901071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901071 -313.09925 -313.09925 -212.30915 -125.09543 186.01819 -697.8502 -313.09925 0 901100 -313.10216 -313.10216 -102.40801 -48.049551 -217.7012 -41.473279 -313.10216 0 901200 -313.10294 -313.10294 -3.3966644 -3.5931596 -6.9664636 0.36962986 -313.10294 0 901300 -313.10296 -313.10296 1.9238265 -0.033230443 3.2271554 2.5775546 -313.10296 0 901400 -313.10297 -313.10297 1.6633204 2.8534537 1.3547012 0.78180625 -313.10297 0 901500 -313.10297 -313.10297 -0.029189899 -0.045616958 -0.019880216 -0.022072523 -313.10297 0 901600 -313.10297 -313.10297 0.0038821893 0.0079570856 0.0031118195 0.0005776627 -313.10297 0 901700 -313.10297 -313.10297 -8.8883558e-05 -0.00025704662 -7.6391896e-05 6.6787845e-05 -313.10297 0 901800 -313.10297 -313.10297 -7.7975264e-08 2.0125516e-05 -3.5696494e-06 -1.6789793e-05 -313.10297 0 901900 -313.10297 -313.10297 -4.1451787e-09 -1.514635e-09 -1.3027391e-08 2.1064901e-09 -313.10297 0 902000 -313.10297 -313.10297 5.1748212e-09 7.2687093e-09 7.9732375e-09 2.8251681e-10 -313.10297 0 902047 -313.10297 -313.10297 3.4597674e-09 2.3003943e-09 1.2377178e-08 -4.2982705e-09 -313.10297 0 Loop time of 16.6477 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.099254446 -313.102966319 -313.102966319 Force two-norm initial, final = 0.912671 1.6931e-11 Force max component initial, final = 0.846819 1.50108e-11 Final line search alpha, max atom move = 1 1.50108e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 89.67 Neigh | 0.55892 | 0.55892 | 0.55892 | 0.0 | 3.36 Comm | 0.26381 | 0.26381 | 0.26381 | 0.0 | 1.58 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.14 Other | | 0.8748 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902047 -313.16639 -313.16639 -105.81308 -201.32172 277.37984 -393.49737 -313.16639 0 902100 -313.16773 -313.16773 -17.734411 -14.027344 -38.772828 -0.40306148 -313.16773 0 902200 -313.1678 -313.1678 1.5059727 4.5628688 0.40926982 -0.45422063 -313.1678 0 902300 -313.1678 -313.1678 0.10604293 1.1260881 -1.1584707 0.35051138 -313.1678 0 902400 -313.1678 -313.1678 0.94419485 5.7468525 -1.1146703 -1.7995976 -313.1678 0 902500 -313.1678 -313.1678 -0.13548602 -0.51043989 0.5024565 -0.39847466 -313.1678 0 902600 -313.1678 -313.1678 -0.037233069 -0.046127668 -0.030750281 -0.034821257 -313.1678 0 902700 -313.1678 -313.1678 0.005882731 -0.00060775926 -0.0093873611 0.027643313 -313.1678 0 902800 -313.1678 -313.1678 -0.00046798102 -0.00064889502 -0.00029076404 -0.000464284 -313.1678 0 902874 -313.1678 -313.1678 5.8259509e-07 7.6322225e-07 7.1734034e-07 2.6722266e-07 -313.1678 0 Loop time of 14.0559 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.16638577 -313.167804592 -313.167804592 Force two-norm initial, final = 0.648639 1.5453e-09 Force max component initial, final = 0.477312 9.25779e-10 Final line search alpha, max atom move = 1 9.25779e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.592 | 12.592 | 12.592 | 0.0 | 89.59 Neigh | 0.37589 | 0.37589 | 0.37589 | 0.0 | 2.67 Comm | 0.29932 | 0.29932 | 0.29932 | 0.0 | 2.13 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.042649 | 0.042649 | 0.042649 | 0.0 | 0.30 Other | | 0.7456 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 902874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902874 -313.2043 -313.2043 -59.571937 -270.67928 312.27633 -220.31286 -313.2043 0 902900 -313.2048 -313.2048 26.115157 29.843787 21.667929 26.833755 -313.2048 0 903000 -313.20484 -313.20484 -0.27184962 -1.4126724 -0.50488551 1.102009 -313.20484 0 903100 -313.20484 -313.20484 1.1092264 1.4395265 2.1250296 -0.2368769 -313.20484 0 903200 -313.20484 -313.20484 -0.023783665 -0.040703696 -0.036449716 0.0058024177 -313.20484 0 903300 -313.20484 -313.20484 -0.0013311123 0.00090692027 -0.0032538854 -0.0016463718 -313.20484 0 903335 -313.20484 -313.20484 0.0018683427 0.0014285435 0.0028796103 0.0012968743 -313.20484 0 Loop time of 7.90243 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.204303666 -313.204841543 -313.204841543 Force two-norm initial, final = 0.573697 4.48523e-06 Force max component initial, final = 0.378722 3.49093e-06 Final line search alpha, max atom move = 1 3.49093e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1209 | 7.1209 | 7.1209 | 0.0 | 90.11 Neigh | 0.20384 | 0.20384 | 0.20384 | 0.0 | 2.58 Comm | 0.22641 | 0.22641 | 0.22641 | 0.0 | 2.87 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.01 Other | | 0.35 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 903335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903335 -313.21414 -313.21414 -11.882142 -320.00974 338.67735 -54.314042 -313.21414 0 903400 -313.21431 -313.21431 7.5605532 6.6087173 4.9661197 11.106822 -313.21431 0 903500 -313.21432 -313.21432 -0.88992856 -0.9789675 -1.1838206 -0.50699761 -313.21432 0 903600 -313.21432 -313.21432 -0.072614455 -1.0111871 0.32911783 0.4642259 -313.21432 0 903700 -313.21432 -313.21432 0.015005082 0.039896357 -0.017172212 0.0222911 -313.21432 0 903800 -313.21432 -313.21432 -0.00073008521 -0.00061093059 -0.00082879461 -0.00075053042 -313.21432 0 903824 -313.21432 -313.21432 -4.5656151e-05 -0.00018490569 0.0024330241 -0.0023850869 -313.21432 0 Loop time of 8.20996 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.214141761 -313.214316653 -313.214316653 Force two-norm initial, final = 0.56941 4.19705e-06 Force max component initial, final = 0.410708 2.94942e-06 Final line search alpha, max atom move = 1 2.94942e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4634 | 7.4634 | 7.4634 | 0.0 | 90.91 Neigh | 0.075976 | 0.075976 | 0.075976 | 0.0 | 0.93 Comm | 0.25828 | 0.25828 | 0.25828 | 0.0 | 3.15 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.01 Other | | 0.411 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903824 -313.20029 -313.20029 17.804544 -366.84356 337.97549 82.281702 -313.20029 0 903900 -313.2005 -313.2005 0.16430781 0.51110415 1.7707814 -1.7889622 -313.2005 0 904000 -313.2005 -313.2005 -0.10913107 -0.10638743 -0.087834341 -0.13317143 -313.2005 0 904100 -313.20051 -313.20051 -0.0074473227 -0.0056821164 -0.010905571 -0.005754281 -313.20051 0 904200 -313.20051 -313.20051 -0.00018483323 -0.006464707 0.008943271 -0.0030330637 -313.20051 0 904259 -313.20051 -313.20051 1.2557906e-05 1.4193708e-05 1.2125295e-05 1.1354714e-05 -313.20051 0 Loop time of 7.25851 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.200286486 -313.200505028 -313.200505028 Force two-norm initial, final = 0.613881 3.90242e-08 Force max component initial, final = 0.444858 1.7219e-08 Final line search alpha, max atom move = 1 1.7219e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6362 | 6.6362 | 6.6362 | 0.0 | 91.43 Neigh | 0.093527 | 0.093527 | 0.093527 | 0.0 | 1.29 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 1.66 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.01 Other | | 0.407 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904259 -313.16969 -313.16969 79.538816 -306.87165 330.94596 214.54213 -313.16969 0 904300 -313.17013 -313.17013 1.394023 -26.541454 26.572746 4.1507768 -313.17013 0 904400 -313.17015 -313.17015 -2.5542892 -2.551954 0.0066074762 -5.117521 -313.17015 0 904500 -313.17016 -313.17016 1.4958846 3.603403 -0.13153745 1.0157882 -313.17016 0 904600 -313.17016 -313.17016 -0.40547365 -0.33302421 0.62706709 -1.5104638 -313.17016 0 904700 -313.17016 -313.17016 -0.034867814 0.048567977 -0.075691656 -0.077479762 -313.17016 0 904778 -313.17016 -313.17016 -0.0071138879 0.013109869 -0.02215139 -0.012300143 -313.17016 0 Loop time of 8.78645 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.169686197 -313.170156759 -313.170156759 Force two-norm initial, final = 0.610049 4.09213e-05 Force max component initial, final = 0.401335 2.68576e-05 Final line search alpha, max atom move = 1 2.68576e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9638 | 7.9638 | 7.9638 | 0.0 | 90.64 Neigh | 0.14773 | 0.14773 | 0.14773 | 0.0 | 1.68 Comm | 0.15952 | 0.15952 | 0.15952 | 0.0 | 1.82 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.01 Other | | 0.5141 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 39 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 : 904778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904778 -313.13185 -313.13185 141.09911 -193.87133 312.28567 304.883 -313.13185 0 904800 -313.13247 -313.13247 8.1385762 1.6068087 10.161919 12.647 -313.13247 0 904900 -313.13256 -313.13256 -2.2253931 -1.5516095 -2.6008971 -2.5236727 -313.13256 0 905000 -313.13256 -313.13256 -0.23843164 -0.32234969 -0.24759952 -0.14534569 -313.13256 0 905100 -313.13256 -313.13256 0.021846571 0.23845771 0.086551575 -0.25946957 -313.13256 0 905200 -313.13256 -313.13256 0.0078480942 0.0099982537 0.0053955747 0.0081504542 -313.13256 0 905300 -313.13256 -313.13256 2.6200915e-05 2.6193604e-05 2.5829909e-05 2.6579233e-05 -313.13256 0 905400 -313.13256 -313.13256 -3.6473622e-09 -3.814959e-08 1.6364044e-08 1.0843459e-08 -313.13256 0 905415 -313.13256 -313.13256 -2.646573e-10 7.4428951e-08 -6.2556091e-08 -1.2666832e-08 -313.13256 0 Loop time of 10.8923 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.131845154 -313.132558804 -313.132558804 Force two-norm initial, final = 0.586795 2.56533e-10 Force max component initial, final = 0.378746 9.03064e-11 Final line search alpha, max atom move = 1 9.03064e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7223 | 9.7223 | 9.7223 | 0.0 | 89.26 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 2.09 Comm | 0.30166 | 0.30166 | 0.30166 | 0.0 | 2.77 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.01 Other | | 0.6387 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 905415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905415 -313.09348 -313.09348 86.689846 -341.54398 255.85921 345.7543 -313.09348 0 905500 -313.09426 -313.09426 -2.9581357 2.266254 -6.0311149 -5.1095463 -313.09426 0 905600 -313.09426 -313.09426 -1.2462998 -2.6978532 0.2771874 -1.3182337 -313.09426 0 905700 -313.09427 -313.09427 0.8720424 0.7801676 0.024791159 1.8111685 -313.09427 0 905800 -313.09427 -313.09427 -0.5467537 -1.7332082 0.033002354 0.059944792 -313.09427 0 905888 -313.09427 -313.09427 -0.0059781272 0.020922154 -0.015323014 -0.023533522 -313.09427 0 Loop time of 8.14758 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.093481887 -313.094265598 -313.094265598 Force two-norm initial, final = 0.67285 4.73614e-05 Force max component initial, final = 0.419416 2.85441e-05 Final line search alpha, max atom move = 1 2.85441e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2205 | 7.2205 | 7.2205 | 0.0 | 88.62 Neigh | 0.28495 | 0.28495 | 0.28495 | 0.0 | 3.50 Comm | 0.1095 | 0.1095 | 0.1095 | 0.0 | 1.34 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.01 Other | | 0.5314 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 905888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905888 -313.05894 -313.05894 54.744297 -332.76033 204.1129 292.88032 -313.05894 0 905900 -313.05942 -313.05942 -121.99304 -111.8974 -122.17009 -131.91165 -313.05942 0 906000 -313.05961 -313.05961 -2.2764158 -3.9455181 -0.10364653 -2.7800828 -313.05961 0 906100 -313.05961 -313.05961 0.096954343 0.096868162 1.0542876 -0.8602927 -313.05961 0 906200 -313.05961 -313.05961 0.18874795 0.84486874 0.28702781 -0.5656527 -313.05961 0 906300 -313.05961 -313.05961 -0.21831975 -0.37041529 -0.16648319 -0.11806076 -313.05961 0 906400 -313.05961 -313.05961 -0.01490483 -0.013890429 -0.0097289476 -0.021095115 -313.05961 0 906468 -313.05961 -313.05961 -0.0033817336 -0.0080754064 0.00091572119 -0.0029855157 -313.05961 0 Loop time of 9.85261 on 1 procs for 580 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 = -313.058940761 -313.059612525 -313.059612525 Force two-norm initial, final = 0.598072 1.12219e-05 Force max component initial, final = 0.4037 9.80108e-06 Final line search alpha, max atom move = 1 9.80108e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9342 | 8.9342 | 8.9342 | 0.0 | 90.68 Neigh | 0.15565 | 0.15565 | 0.15565 | 0.0 | 1.58 Comm | 0.20824 | 0.20824 | 0.20824 | 0.0 | 2.11 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.22 Other | | 0.5326 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 48 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 : 906468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906468 -313.03207 -313.03207 71.986293 -207.7388 150.48444 273.21324 -313.03207 0 906500 -313.03248 -313.03248 -11.61028 -2.4894056 -25.878532 -6.4629027 -313.03248 0 906600 -313.03253 -313.03253 -1.1582489 0.16035396 -1.8140684 -1.8210324 -313.03253 0 906700 -313.03253 -313.03253 -0.36309096 -1.3666476 0.00914707 0.26822762 -313.03253 0 906800 -313.03253 -313.03253 0.46522369 0.88918371 0.17405468 0.33243268 -313.03253 0 906900 -313.03253 -313.03253 0.019521061 0.034848756 -0.022993468 0.046707896 -313.03253 0 907000 -313.03253 -313.03253 6.7058486e-05 0.00024978193 0.0001667702 -0.00021537666 -313.03253 0 907100 -313.03253 -313.03253 -2.8169388e-08 -2.9306184e-08 -8.5035959e-09 -4.6698385e-08 -313.03253 0 907166 -313.03253 -313.03253 2.0728776e-07 4.2130549e-07 1.8024919e-07 2.0308601e-08 -313.03253 0 Loop time of 11.6878 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.032066003 -313.032531473 -313.032531473 Force two-norm initial, final = 0.460262 5.58666e-10 Force max component initial, final = 0.331501 5.11334e-10 Final line search alpha, max atom move = 1 5.11334e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.737 | 10.737 | 10.737 | 0.0 | 91.86 Neigh | 0.14114 | 0.14114 | 0.14114 | 0.0 | 1.21 Comm | 0.20118 | 0.20118 | 0.20118 | 0.0 | 1.72 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.01 Other | | 0.607 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 907166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907166 -313.01463 -313.01463 20.503738 -140.20935 90.825036 110.89553 -313.01463 0 907200 -313.01476 -313.01476 -3.8370083 -9.1098128 5.7991353 -8.2003475 -313.01476 0 907300 -313.01476 -313.01476 0.013700874 -0.047280097 0.041313596 0.047069122 -313.01476 0 907400 -313.01476 -313.01476 0.031391291 0.30423539 -0.15239812 -0.057663392 -313.01476 0 907500 -313.01476 -313.01476 0.059657344 0.046679759 0.09364953 0.038642744 -313.01476 0 907600 -313.01476 -313.01476 -0.0046471689 -0.0049375891 -0.0065943456 -0.0024095718 -313.01476 0 907700 -313.01476 -313.01476 9.7746589e-05 9.6834162e-05 -2.4345857e-05 0.00022075146 -313.01476 0 907800 -313.01476 -313.01476 5.935906e-05 0.00014246126 -5.6357426e-05 9.1973344e-05 -313.01476 0 907900 -313.01476 -313.01476 1.4997267e-07 1.4423369e-06 1.2226423e-06 -2.2150612e-06 -313.01476 0 908000 -313.01476 -313.01476 2.9776753e-08 5.8044356e-08 -3.8797553e-08 7.0083456e-08 -313.01476 0 908033 -313.01476 -313.01476 -4.6899429e-09 -1.4339707e-09 -9.1142238e-10 -1.1724436e-08 -313.01476 0 Loop time of 14.4046 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.014633514 -313.014762345 -313.014762345 Force two-norm initial, final = 0.24725 1.62403e-11 Force max component initial, final = 0.170139 1.42266e-11 Final line search alpha, max atom move = 1 1.42266e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 92.02 Neigh | 0.13707 | 0.13707 | 0.13707 | 0.0 | 0.95 Comm | 0.3639 | 0.3639 | 0.3639 | 0.0 | 2.53 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.15 Other | | 0.6265 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 908033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908033 -313.00794 -313.00794 21.195144 -14.899079 33.851992 44.632518 -313.00794 0 908100 -313.00796 -313.00796 1.3310197 0.49754543 1.261808 2.2337057 -313.00796 0 908200 -313.00796 -313.00796 -2.0279774 -2.7598894 -2.0260867 -1.2979561 -313.00796 0 908300 -313.00796 -313.00796 -0.018064518 -0.17287914 -0.12121272 0.23989831 -313.00796 0 908400 -313.00796 -313.00796 -0.038320635 -0.054597344 -0.047810171 -0.012554391 -313.00796 0 908500 -313.00796 -313.00796 0.00013109828 0.00023137147 -0.00032874033 0.0004906637 -313.00796 0 908600 -313.00796 -313.00796 0.00041919765 0.0013938671 0.0012932087 -0.0014294829 -313.00796 0 908700 -313.00796 -313.00796 4.2635618e-05 8.3796847e-05 9.4482841e-05 -5.0372833e-05 -313.00796 0 908750 -313.00796 -313.00796 -4.863986e-06 -5.4590284e-06 -5.8872359e-06 -3.2456937e-06 -313.00796 0 Loop time of 11.926 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.007937079 -313.007959524 -313.007959524 Force two-norm initial, final = 0.0729673 1.24296e-08 Force max component initial, final = 0.0541614 7.14421e-09 Final line search alpha, max atom move = 1 7.14421e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 91.08 Neigh | 0.085536 | 0.085536 | 0.085536 | 0.0 | 0.72 Comm | 0.31966 | 0.31966 | 0.31966 | 0.0 | 2.68 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.18 Other | | 0.6359 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908750 -313.0142 -313.0142 -22.369929 -5.5185528 -23.449336 -38.141897 -313.0142 0 908800 -313.01421 -313.01421 -1.1059452 -3.9053305 0.89972188 -0.31222708 -313.01421 0 908900 -313.01421 -313.01421 -0.62453872 -0.66056275 -0.49636013 -0.71669328 -313.01421 0 909000 -313.01421 -313.01421 0.15758764 0.26253188 0.1722496 0.03798143 -313.01421 0 909100 -313.01421 -313.01421 0.15841283 0.24959201 0.16990244 0.055744051 -313.01421 0 909200 -313.01421 -313.01421 -0.0034026615 -0.0026887176 9.1036344e-06 -0.0075283706 -313.01421 0 909300 -313.01421 -313.01421 -4.9531437e-06 -1.8048274e-07 -3.3027253e-06 -1.1376223e-05 -313.01421 0 909400 -313.01421 -313.01421 -5.2044281e-06 1.9418425e-06 -6.3625397e-06 -1.1192587e-05 -313.01421 0 909448 -313.01421 -313.01421 -1.4928722e-08 -1.1887023e-08 -2.6113202e-08 -6.7859398e-09 -313.01421 0 Loop time of 11.5536 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.014197966 -313.014213453 -313.014213453 Force two-norm initial, final = 0.0568661 5.27478e-11 Force max component initial, final = 0.0462864 3.16885e-11 Final line search alpha, max atom move = 1 3.16885e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 91.80 Neigh | 0.029095 | 0.029095 | 0.029095 | 0.0 | 0.25 Comm | 0.27656 | 0.27656 | 0.27656 | 0.0 | 2.39 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.19 Other | | 0.6195 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909448 -313.03187 -313.03187 -22.441543 117.97071 -79.906432 -105.3889 -313.03187 0 909500 -313.03197 -313.03197 2.1746516 2.8769157 2.7851337 0.86190535 -313.03197 0 909600 -313.03198 -313.03198 1.0188892 0.79781471 0.86789878 1.390954 -313.03198 0 909700 -313.03198 -313.03198 0.40528502 -0.11838693 0.88033227 0.45390972 -313.03198 0 909800 -313.03198 -313.03198 0.42662636 -1.5202936 1.0023279 1.7978447 -313.03198 0 909900 -313.03198 -313.03198 -0.072597428 -0.057716182 0.049443862 -0.20951996 -313.03198 0 910000 -313.03198 -313.03198 -0.00087115181 0.01023637 0.0021246563 -0.014974481 -313.03198 0 910100 -313.03198 -313.03198 -0.00010670516 2.2778081e-05 0.0028909647 -0.0032338583 -313.03198 0 910124 -313.03198 -313.03198 -0.00053546101 -0.0014485407 -0.00041510314 0.00025726084 -313.03198 0 Loop time of 11.2576 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031872843 -313.03197641 -313.03197641 Force two-norm initial, final = 0.218461 2.3419e-06 Force max component initial, final = 0.143157 1.75756e-06 Final line search alpha, max atom move = 1 1.75756e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 90.75 Neigh | 0.13883 | 0.13883 | 0.13883 | 0.0 | 1.23 Comm | 0.19088 | 0.19088 | 0.19088 | 0.0 | 1.70 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.01 Other | | 0.7097 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 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 : 910124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910124 -313.05968 -313.05968 -61.372619 159.30601 -145.49903 -197.92484 -313.05968 0 910200 -313.05998 -313.05998 2.7070619 13.807112 0.71247724 -6.3984035 -313.05998 0 910300 -313.06 -313.06 0.19553297 0.97020957 -3.4887666 3.105156 -313.06 0 910400 -313.06 -313.06 0.19593702 -2.1264394 -0.70817779 3.4224282 -313.06 0 910500 -313.06001 -313.06001 0.02601367 -0.022578734 -0.037537107 0.13815685 -313.06001 0 910600 -313.06001 -313.06001 0.012171981 0.052420794 0.045608272 -0.061513122 -313.06001 0 910700 -313.06001 -313.06001 0.087166246 0.12240346 0.10222593 0.036869341 -313.06001 0 910776 -313.06001 -313.06001 -0.014356949 -0.020134881 -0.0096493877 -0.013286578 -313.06001 0 Loop time of 11.2336 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.059676631 -313.060005567 -313.060005567 Force two-norm initial, final = 0.361032 3.18546e-05 Force max component initial, final = 0.240173 2.44269e-05 Final line search alpha, max atom move = 1 2.44269e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8024 | 9.8024 | 9.8024 | 0.0 | 87.26 Neigh | 0.49242 | 0.49242 | 0.49242 | 0.0 | 4.38 Comm | 0.25504 | 0.25504 | 0.25504 | 0.0 | 2.27 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.01 Other | | 0.6821 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 910776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910776 -313.09605 -313.09605 -72.113147 229.83937 -199.42709 -246.75171 -313.09605 0 910800 -313.09649 -313.09649 -5.461468 17.839751 -19.741428 -14.482727 -313.09649 0 910900 -313.09655 -313.09655 -1.5611898 -8.9036526 -0.76575769 4.9858409 -313.09655 0 911000 -313.09655 -313.09655 1.0772162 0.034315054 2.5402509 0.65708254 -313.09655 0 911100 -313.09655 -313.09655 -0.15965115 -0.11238802 -0.35995871 -0.006606711 -313.09655 0 911200 -313.09655 -313.09655 0.0021722857 -0.0068937916 -0.0031613848 0.016572034 -313.09655 0 911300 -313.09655 -313.09655 0.00021779744 -0.0013276728 -0.00046286705 0.0024439322 -313.09655 0 911380 -313.09655 -313.09655 7.3441212e-06 -4.3070832e-06 -7.1885358e-06 3.3527983e-05 -313.09655 0 Loop time of 10.2872 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.09604673 -313.096553859 -313.096553859 Force two-norm initial, final = 0.482193 8.97372e-08 Force max component initial, final = 0.299386 4.06821e-08 Final line search alpha, max atom move = 1 4.06821e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3353 | 9.3353 | 9.3353 | 0.0 | 90.75 Neigh | 0.35154 | 0.35154 | 0.35154 | 0.0 | 3.42 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 1.25 Output | 0.020571 | 0.020571 | 0.020571 | 0.0 | 0.20 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.01 Other | | 0.4503 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 911380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911380 -313.13631 -313.13631 -76.376066 289.11354 -249.23649 -269.00525 -313.13631 0 911400 -313.13687 -313.13687 11.049236 15.825858 0.34558847 16.976262 -313.13687 0 911500 -313.13695 -313.13695 -1.5555503 -0.5071466 -3.6166705 -0.54283375 -313.13695 0 911600 -313.13695 -313.13695 0.27579377 0.15451876 0.33020279 0.34265974 -313.13695 0 911700 -313.13695 -313.13695 -0.032077563 -0.072643244 0.040216299 -0.063805743 -313.13695 0 911800 -313.13695 -313.13695 -0.028087475 -0.083666447 -0.026669885 0.026073906 -313.13695 0 911900 -313.13695 -313.13695 0.00026142751 -0.00098035138 -0.0077409335 0.0095055674 -313.13695 0 912000 -313.13695 -313.13695 -1.06437e-05 -0.00011773385 -0.00036918439 0.00045498714 -313.13695 0 912100 -313.13695 -313.13695 3.9395715e-06 0.00010179702 -0.00020010314 0.00011012484 -313.13695 0 912115 -313.13695 -313.13695 1.8449138e-05 1.8677392e-05 1.882134e-05 1.7848681e-05 -313.13695 0 Loop time of 12.6194 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.136310445 -313.136950578 -313.136950578 Force two-norm initial, final = 0.573553 3.98501e-08 Force max component initial, final = 0.350749 2.28364e-08 Final line search alpha, max atom move = 1 2.28364e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 89.24 Neigh | 0.38939 | 0.38939 | 0.38939 | 0.0 | 3.09 Comm | 0.40175 | 0.40175 | 0.40175 | 0.0 | 3.18 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.13 Modify | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 0.01 Other | | 0.5485 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 912115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912115 -313.17491 -313.17491 -33.004088 310.06236 -271.94417 -137.13046 -313.17491 0 912200 -313.17538 -313.17538 -6.3635412 -7.6669824 -6.7954563 -4.6281848 -313.17538 0 912300 -313.17539 -313.17539 0.29132364 2.8022945 -5.7982359 3.8699124 -313.17539 0 912400 -313.17539 -313.17539 -0.67513232 -0.0011792385 -0.8307369 -1.1934808 -313.17539 0 912500 -313.17539 -313.17539 -0.20241842 -0.27162937 -0.098892112 -0.23673379 -313.17539 0 912600 -313.17539 -313.17539 0.033418648 -0.023893792 0.17809227 -0.053942534 -313.17539 0 912700 -313.17539 -313.17539 0.013856212 0.034831452 0.087657336 -0.080920152 -313.17539 0 912800 -313.17539 -313.17539 0.031049113 0.0096089774 -0.0084300799 0.091968441 -313.17539 0 912856 -313.17539 -313.17539 -0.0034159931 -0.00092884381 -0.0060526441 -0.0032664913 -313.17539 0 Loop time of 12.4274 on 1 procs for 741 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.174905412 -313.175388966 -313.175388966 Force two-norm initial, final = 0.533739 1.00445e-05 Force max component initial, final = 0.376125 7.34383e-06 Final line search alpha, max atom move = 1 7.34383e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.359 | 11.359 | 11.359 | 0.0 | 91.40 Neigh | 0.23595 | 0.23595 | 0.23595 | 0.0 | 1.90 Comm | 0.24793 | 0.24793 | 0.24793 | 0.0 | 2.00 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.01 Other | | 0.5832 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912856 -313.20637 -313.20637 -65.151094 318.10983 -323.55421 -190.0089 -313.20637 0 912900 -313.2068 -313.2068 -3.7690493 16.400559 -20.841999 -6.8657078 -313.2068 0 913000 -313.20682 -313.20682 1.887712 2.3190886 2.8072988 0.53674852 -313.20682 0 913100 -313.20682 -313.20682 0.063643044 -0.23556301 -0.30520319 0.73169533 -313.20682 0 913200 -313.20682 -313.20682 0.0085334216 0.019861913 0.080557226 -0.074818875 -313.20682 0 913300 -313.20682 -313.20682 -6.7703799e-05 0.00070012067 9.7285193e-05 -0.0010005173 -313.20682 0 913400 -313.20682 -313.20682 6.5305473e-06 -4.2195145e-05 2.6255561e-05 3.5531225e-05 -313.20682 0 913500 -313.20682 -313.20682 1.3660398e-08 3.6982792e-07 -2.2891037e-07 -9.9936359e-08 -313.20682 0 913600 -313.20682 -313.20682 -5.2548526e-08 -7.0482496e-08 -1.2307903e-08 -7.4855177e-08 -313.20682 0 913621 -313.20682 -313.20682 -1.3185451e-09 9.604278e-09 -1.420071e-08 6.4079715e-10 -313.20682 0 Loop time of 12.7856 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.206373142 -313.2068196 -313.2068196 Force two-norm initial, final = 0.600858 2.19137e-11 Force max component initial, final = 0.392473 1.72293e-11 Final line search alpha, max atom move = 1 1.72293e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 90.13 Neigh | 0.35786 | 0.35786 | 0.35786 | 0.0 | 2.80 Comm | 0.23342 | 0.23342 | 0.23342 | 0.0 | 1.83 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.01 Other | | 0.6692 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 57 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 : 913621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913621 -313.22381 -313.22381 -20.94108 352.95221 -316.25812 -99.517334 -313.22381 0 913700 -313.22409 -313.22409 1.7254303 -4.942958 2.8301836 7.2890655 -313.22409 0 913800 -313.2241 -313.2241 -0.44236534 -1.0724595 6.9687738 -7.2234103 -313.2241 0 913900 -313.2241 -313.2241 -2.045989 0.086227265 -3.5622092 -2.6619849 -313.2241 0 914000 -313.2241 -313.2241 -0.055905723 0.017100011 -0.03707897 -0.14773821 -313.2241 0 914100 -313.2241 -313.2241 -0.027308287 -0.028192972 -0.017078037 -0.036653851 -313.2241 0 914200 -313.2241 -313.2241 -0.045538428 -0.055333004 -0.028091837 -0.053190443 -313.2241 0 914300 -313.2241 -313.2241 -0.00026715134 -0.00028805254 -0.00025750977 -0.00025589173 -313.2241 0 914400 -313.2241 -313.2241 -3.4195848e-07 1.7296876e-07 -2.4571579e-07 -9.5312841e-07 -313.2241 0 914500 -313.2241 -313.2241 -7.1640812e-09 -1.2683964e-08 3.002218e-08 -3.883046e-08 -313.2241 0 914528 -313.2241 -313.2241 -5.1484801e-09 7.2016274e-09 1.3320924e-09 -2.397916e-08 -313.2241 0 Loop time of 15.1472 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.223811487 -313.224104712 -313.224104712 Force two-norm initial, final = 0.588626 3.45031e-11 Force max component initial, final = 0.428096 2.90855e-11 Final line search alpha, max atom move = 1 2.90855e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.832 | 13.832 | 13.832 | 0.0 | 91.32 Neigh | 0.16835 | 0.16835 | 0.16835 | 0.0 | 1.11 Comm | 0.35941 | 0.35941 | 0.35941 | 0.0 | 2.37 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0020177 | 0.0020177 | 0.0020177 | 0.0 | 0.01 Other | | 0.7846 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 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 : 914528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914528 -313.22019 -313.22019 -35.383275 312.7508 -342.38722 -76.513402 -313.22019 0 914600 -313.22039 -313.22039 4.2442201 2.8489315 5.7304673 4.1532614 -313.22039 0 914700 -313.2204 -313.2204 3.037979 -0.13735803 5.1005691 4.1507258 -313.2204 0 914800 -313.2204 -313.2204 -0.39879835 -0.91426206 0.10523768 -0.38737066 -313.2204 0 914900 -313.2204 -313.2204 -0.0067909412 0.030485948 -0.0029820542 -0.047876717 -313.2204 0 915000 -313.2204 -313.2204 0.079351827 0.066648716 0.0087916728 0.16261509 -313.2204 0 915100 -313.2204 -313.2204 -0.036563164 -0.027135534 -0.08856312 0.0060091631 -313.2204 0 915137 -313.2204 -313.2204 -0.0068600646 -0.0068089286 0.016404507 -0.030175772 -313.2204 0 Loop time of 10.1942 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.22019185 -313.220399232 -313.220399232 Force two-norm initial, final = 0.570407 5.47775e-05 Force max component initial, final = 0.41527 3.65992e-05 Final line search alpha, max atom move = 1 3.65992e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1819 | 9.1819 | 9.1819 | 0.0 | 90.07 Neigh | 0.21039 | 0.21039 | 0.21039 | 0.0 | 2.06 Comm | 0.17143 | 0.17143 | 0.17143 | 0.0 | 1.68 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.629 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915137 -313.19083 -313.19083 89.961054 304.32649 -310.37813 275.9348 -313.19083 0 915200 -313.19141 -313.19141 -0.29243501 2.5494617 5.4365793 -8.863346 -313.19141 0 915300 -313.19143 -313.19143 0.66558745 0.39537702 0.23526323 1.3661221 -313.19143 0 915400 -313.19143 -313.19143 0.25860038 0.56868849 0.31912948 -0.11201684 -313.19143 0 915500 -313.19143 -313.19143 -0.00089073039 -0.01083829 -0.0018202736 0.0099863723 -313.19143 0 915600 -313.19143 -313.19143 6.1572788e-06 3.8133775e-05 1.0743104e-05 -3.0405043e-05 -313.19143 0 915700 -313.19143 -313.19143 -4.4516187e-08 -5.7566211e-07 6.0092447e-07 -1.5881093e-07 -313.19143 0 915768 -313.19143 -313.19143 6.288862e-09 9.5138201e-09 7.0557655e-09 2.2970004e-09 -313.19143 0 Loop time of 10.6582 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.190828581 -313.191429037 -313.191429037 Force two-norm initial, final = 0.62881 1.86755e-11 Force max component initial, final = 0.37643 1.15367e-11 Final line search alpha, max atom move = 1 1.15367e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6241 | 9.6241 | 9.6241 | 0.0 | 90.30 Neigh | 0.17208 | 0.17208 | 0.17208 | 0.0 | 1.61 Comm | 0.25522 | 0.25522 | 0.25522 | 0.0 | 2.39 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.01 Other | | 0.6052 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 44 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 : 915768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915768 -313.13341 -313.13341 124.69295 216.67746 -292.63844 450.03982 -313.13341 0 915800 -313.13465 -313.13465 -10.408357 -9.4967182 -8.4519637 -13.276389 -313.13465 0 915900 -313.13478 -313.13478 1.7528033 4.6310379 -0.94240924 1.5697812 -313.13478 0 916000 -313.13479 -313.13479 1.8986772 3.7352482 1.2519444 0.70883899 -313.13479 0 916100 -313.13479 -313.13479 0.0011003486 0.28042654 0.15676831 -0.4338938 -313.13479 0 916200 -313.13479 -313.13479 -0.0064966244 0.015651304 -0.00069892133 -0.034442255 -313.13479 0 916300 -313.13479 -313.13479 -0.0019527029 -0.01792414 0.0011245297 0.010941501 -313.13479 0 916319 -313.13479 -313.13479 0.00099361841 0.0029171106 0.00053994567 -0.00047620098 -313.13479 0 Loop time of 9.53177 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.133413247 -313.134786288 -313.134786288 Force two-norm initial, final = 0.714787 4.16693e-06 Force max component initial, final = 0.545877 3.53831e-06 Final line search alpha, max atom move = 1 3.53831e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.443 | 8.443 | 8.443 | 0.0 | 88.58 Neigh | 0.35992 | 0.35992 | 0.35992 | 0.0 | 3.78 Comm | 0.20801 | 0.20801 | 0.20801 | 0.0 | 2.18 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.23 Other | | 0.4991 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 916319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916319 -313.04909 -313.04909 131.49351 135.03176 -269.1471 528.59588 -313.04909 0 916400 -313.05142 -313.05142 -1.3423622 11.968208 -11.405705 -4.5895888 -313.05142 0 916500 -313.05145 -313.05145 -0.49765802 -1.0568185 -0.49649072 0.060335143 -313.05145 0 916600 -313.05145 -313.05145 0.17634139 0.14361499 0.027409883 0.35799928 -313.05145 0 916700 -313.05145 -313.05145 -0.0030508424 -0.0045671307 -0.0029653953 -0.0016200013 -313.05145 0 916800 -313.05145 -313.05145 -2.1567998e-05 1.4949388e-07 -5.3634102e-05 -1.1219386e-05 -313.05145 0 916900 -313.05145 -313.05145 3.8909641e-06 2.1200386e-06 3.311459e-06 6.2413947e-06 -313.05145 0 916914 -313.05145 -313.05145 7.4298194e-07 4.3036023e-06 2.5645834e-06 -4.6392399e-06 -313.05145 0 Loop time of 10.1907 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.049087471 -313.051446531 -313.051446531 Force two-norm initial, final = 0.762928 8.50458e-09 Force max component initial, final = 0.641267 5.62724e-09 Final line search alpha, max atom move = 1 5.62724e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9895 | 8.9895 | 8.9895 | 0.0 | 88.21 Neigh | 0.37083 | 0.37083 | 0.37083 | 0.0 | 3.64 Comm | 0.19773 | 0.19773 | 0.19773 | 0.0 | 1.94 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.01 Other | | 0.6311 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 916914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916914 -312.94115 -312.94115 162.11808 21.800137 -245.92373 710.47783 -312.94115 0 917000 -312.94502 -312.94502 -11.074205 -25.617662 -9.7894956 2.1845421 -312.94502 0 917100 -312.94511 -312.94511 1.5238658 2.4271292 0.88612091 1.2583472 -312.94511 0 917200 -312.94511 -312.94511 -0.63189086 -1.1297682 0.075859368 -0.84176373 -312.94511 0 917300 -312.94511 -312.94511 -0.021168882 -0.012994663 -0.028435022 -0.022076962 -312.94511 0 917400 -312.94511 -312.94511 -0.014616743 -0.0106893 -0.01799736 -0.01516357 -312.94511 0 917500 -312.94511 -312.94511 -0.00024042134 -0.00044111468 -9.079066e-05 -0.00018935869 -312.94511 0 917600 -312.94511 -312.94511 -2.7227535e-05 -1.9096704e-05 -3.7892402e-05 -2.46935e-05 -312.94511 0 917700 -312.94511 -312.94511 1.8100211e-08 -7.6784398e-10 9.082506e-08 -3.5756582e-08 -312.94511 0 917778 -312.94511 -312.94511 1.5524474e-08 1.5910102e-08 5.1520668e-09 2.5511253e-08 -312.94511 0 Loop time of 14.8959 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.941145501 -312.945114593 -312.945114593 Force two-norm initial, final = 0.945989 3.87727e-11 Force max component initial, final = 0.862071 3.09487e-11 Final line search alpha, max atom move = 1 3.09487e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.096 | 13.096 | 13.096 | 0.0 | 87.92 Neigh | 0.52895 | 0.52895 | 0.52895 | 0.0 | 3.55 Comm | 0.26788 | 0.26788 | 0.26788 | 0.0 | 1.80 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.01 Other | | 1.001 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 123 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 : 917778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917778 -312.81722 -312.81722 184.09511 -73.961182 -207.3642 833.61071 -312.81722 0 917800 -312.82187 -312.82187 9.1368109 3.2290397 13.999563 10.18183 -312.82187 0 917900 -312.82245 -312.82245 6.303721 11.078514 -2.4903542 10.323003 -312.82245 0 918000 -312.82246 -312.82246 2.2905323 3.4929955 6.5238428 -3.1452414 -312.82246 0 918100 -312.82246 -312.82246 0.48380593 0.51037543 0.45742953 0.48361282 -312.82246 0 918200 -312.82246 -312.82246 0.0033998281 -0.0017373714 0.04358382 -0.031646964 -312.82246 0 918245 -312.82246 -312.82246 -5.9755288e-05 -0.00027153694 1.5246057e-05 7.7025023e-05 -312.82246 0 Loop time of 7.99053 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.817221964 -312.822458853 -312.822458853 Force two-norm initial, final = 1.08605 7.79895e-07 Force max component initial, final = 1.01174 3.29692e-07 Final line search alpha, max atom move = 1 3.29692e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3577 | 7.3577 | 7.3577 | 0.0 | 92.08 Neigh | 0.25339 | 0.25339 | 0.25339 | 0.0 | 3.17 Comm | 0.084621 | 0.084621 | 0.084621 | 0.0 | 1.06 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.01 Other | | 0.2937 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 918245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918245 -312.68366 -312.68366 185.50488 -188.76584 -145.6452 890.92569 -312.68366 0 918300 -312.68932 -312.68932 26.238318 -18.868849 20.921647 76.662157 -312.68932 0 918400 -312.68957 -312.68957 0.3108047 -2.1154188 -6.8182801 9.8661131 -312.68957 0 918500 -312.68958 -312.68958 1.4962331 1.0017917 4.2329087 -0.74600096 -312.68958 0 918600 -312.68958 -312.68958 0.16911075 0.15497228 0.040837657 0.31152231 -312.68958 0 918700 -312.68958 -312.68958 -0.037969222 -0.35471735 -0.13306356 0.37387324 -312.68958 0 918800 -312.68958 -312.68958 -0.078768488 0.29822829 -0.17098092 -0.36355283 -312.68958 0 918900 -312.68958 -312.68958 -0.010192003 -0.071022645 -0.17330644 0.21375307 -312.68958 0 919000 -312.68958 -312.68958 0.42278668 0.4508762 0.32448505 0.49299878 -312.68958 0 919100 -312.68958 -312.68958 -0.0015118214 0.004073528 -0.0012489618 -0.0073600303 -312.68958 0 919200 -312.68958 -312.68958 -1.8759729e-05 -0.00014838155 -0.0001064011 0.00019850347 -312.68958 0 919300 -312.68958 -312.68958 -1.7065286e-06 3.1923218e-05 -2.6926331e-06 -3.4350171e-05 -312.68958 0 919400 -312.68958 -312.68958 1.4765498e-08 1.6333865e-08 1.1420049e-08 1.654258e-08 -312.68958 0 919456 -312.68958 -312.68958 4.5010994e-10 1.7710317e-09 2.6867651e-10 -6.8937838e-10 -312.68958 0 Loop time of 20.6413 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.683664335 -312.689584087 -312.689584087 Force two-norm initial, final = 1.16335 3.5356e-12 Force max component initial, final = 1.08163 2.15123e-12 Final line search alpha, max atom move = 1 2.15123e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.367 | 18.367 | 18.367 | 0.0 | 88.98 Neigh | 0.79593 | 0.79593 | 0.79593 | 0.0 | 3.86 Comm | 0.43327 | 0.43327 | 0.43327 | 0.0 | 2.10 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0025048 | 0.0025048 | 0.0025048 | 0.0 | 0.01 Other | | 1.042 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 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 : 919456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919456 -312.54606 -312.54606 180.48056 -243.30526 -145.32488 930.07182 -312.54606 0 919500 -312.55198 -312.55198 -8.6180747 21.977105 -53.715408 5.8840788 -312.55198 0 919600 -312.55223 -312.55223 -0.76755392 2.585396 -15.219971 10.331914 -312.55223 0 919700 -312.55225 -312.55225 -0.37272752 -1.1302138 -1.9281708 1.940202 -312.55225 0 919800 -312.55225 -312.55225 0.13045819 -0.05178666 -0.076950063 0.52011129 -312.55225 0 919900 -312.55225 -312.55225 0.029837785 0.26793995 -0.018535278 -0.15989132 -312.55225 0 920000 -312.55225 -312.55225 0.00084254086 -0.0024168444 0.0026639606 0.0022805064 -312.55225 0 920075 -312.55225 -312.55225 -0.00021438673 -0.00032145828 3.236203e-05 -0.00035406394 -312.55225 0 Loop time of 10.8083 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.546062177 -312.552252698 -312.552252698 Force two-norm initial, final = 1.22468 5.85424e-07 Force max component initial, final = 1.12948 4.29874e-07 Final line search alpha, max atom move = 1 4.29874e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4772 | 9.4772 | 9.4772 | 0.0 | 87.68 Neigh | 0.59356 | 0.59356 | 0.59356 | 0.0 | 5.49 Comm | 0.22341 | 0.22341 | 0.22341 | 0.0 | 2.07 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.01 Other | | 0.5128 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 920075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920075 -312.41057 -312.41057 180.88609 -273.98125 -113.20479 929.84432 -312.41057 0 920100 -312.41598 -312.41598 -104.98933 -73.944791 -33.437273 -207.58593 -312.41598 0 920200 -312.41654 -312.41654 3.4370893 4.1974318 5.6801515 0.43368458 -312.41654 0 920300 -312.41655 -312.41655 -0.0053549895 2.1005501 -0.49746113 -1.6191539 -312.41655 0 920400 -312.41655 -312.41655 0.2789316 1.2056745 0.084132171 -0.45301184 -312.41655 0 920500 -312.41655 -312.41655 -0.1124789 -0.35417323 -0.39038722 0.40712375 -312.41655 0 920600 -312.41655 -312.41655 -0.017991945 -0.035819303 -0.0060536979 -0.012102833 -312.41655 0 920700 -312.41655 -312.41655 -0.0005892883 -0.0005026905 -0.00021495878 -0.0010502156 -312.41655 0 920768 -312.41655 -312.41655 8.9117611e-05 0.0013009403 -0.0010094578 -2.4129698e-05 -312.41655 0 Loop time of 11.8193 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.4105745 -312.41655325 -312.41655325 Force two-norm initial, final = 1.22813 2.10076e-06 Force max component initial, final = 1.12953 1.58116e-06 Final line search alpha, max atom move = 1 1.58116e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 90.01 Neigh | 0.31253 | 0.31253 | 0.31253 | 0.0 | 2.64 Comm | 0.15394 | 0.15394 | 0.15394 | 0.0 | 1.30 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.18 Other | | 0.6926 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 920768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920768 -312.42748 -312.42748 -13.929094 2.1401138 28.208944 -72.136341 -312.42748 0 920800 -312.42752 -312.42752 -1.467526 4.2977053 0.80335786 -9.503641 -312.42752 0 920900 -312.42752 -312.42752 1.9157641 -0.39261792 2.3684333 3.7714768 -312.42752 0 921000 -312.42752 -312.42752 -0.077639174 -0.0029879625 -0.19381195 -0.036117608 -312.42752 0 921100 -312.42752 -312.42752 -0.023492347 0.1107603 -0.039485565 -0.14175177 -312.42752 0 921200 -312.42752 -312.42752 -0.0017634082 -0.0022542416 -0.0020881601 -0.00094782299 -312.42752 0 921250 -312.42752 -312.42752 5.5960102e-06 -0.00016282974 -0.00010187787 0.00028149565 -312.42752 0 Loop time of 8.03714 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.427483189 -312.427521438 -312.427521438 Force two-norm initial, final = 0.0974554 6.53533e-07 Force max component initial, final = 0.0876531 3.42052e-07 Final line search alpha, max atom move = 1 3.42052e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3618 | 7.3618 | 7.3618 | 0.0 | 91.60 Neigh | 0.075049 | 0.075049 | 0.075049 | 0.0 | 0.93 Comm | 0.14793 | 0.14793 | 0.14793 | 0.0 | 1.84 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.01 Other | | 0.4513 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921250 -312.29447 -312.29447 172.41767 -283.79865 -80.878702 881.93036 -312.29447 0 921300 -312.29947 -312.29947 15.609724 66.505237 -22.097246 2.4211825 -312.29947 0 921400 -312.2997 -312.2997 -4.5028671 -1.6129467 -1.0359381 -10.859716 -312.2997 0 921500 -312.29971 -312.29971 -0.37352135 -0.32184043 0.23375647 -1.0324801 -312.29971 0 921600 -312.29971 -312.29971 -0.011573214 -0.016278648 -0.0073894831 -0.011051511 -312.29971 0 921687 -312.29971 -312.29971 0.0010170074 -0.0013645707 -0.001619984 0.006035577 -312.29971 0 Loop time of 7.74311 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.294470057 -312.299707306 -312.299707306 Force two-norm initial, final = 1.16926 7.79763e-06 Force max component initial, final = 1.07161 7.33234e-06 Final line search alpha, max atom move = 1 7.33234e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8601 | 6.8601 | 6.8601 | 0.0 | 88.60 Neigh | 0.40856 | 0.40856 | 0.40856 | 0.0 | 5.28 Comm | 0.16697 | 0.16697 | 0.16697 | 0.0 | 2.16 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.01 Other | | 0.3065 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 921687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921687 -312.17897 -312.17897 198.6905 -221.64643 -58.723483 876.4414 -312.17897 0 921700 -312.18307 -312.18307 4.5235035 -33.289575 242.37232 -195.51223 -312.18307 0 921800 -312.18392 -312.18392 11.016253 4.2707755 43.167574 -14.389589 -312.18392 0 921900 -312.18395 -312.18395 1.692264 2.2786614 0.88258284 1.9155479 -312.18395 0 922000 -312.18395 -312.18395 0.079260916 -1.2612622 1.3051305 0.19391441 -312.18395 0 922100 -312.18395 -312.18395 0.83041417 0.097461892 1.8078747 0.58590591 -312.18395 0 922200 -312.18395 -312.18395 0.62264738 0.83583341 0.64046107 0.39164765 -312.18395 0 922300 -312.18395 -312.18395 0.24034987 0.11089246 0.28302662 0.32713053 -312.18395 0 922400 -312.18395 -312.18395 0.063410546 0.089702763 0.15058131 -0.050052438 -312.18395 0 922500 -312.18395 -312.18395 0.0017147816 0.0016775562 0.0015197815 0.001947007 -312.18395 0 922586 -312.18395 -312.18395 6.7371625e-06 1.8048394e-05 -5.8883111e-06 8.0514044e-06 -312.18395 0 Loop time of 15.195 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.178974928 -312.18395356 -312.18395356 Force two-norm initial, final = 1.13513 2.51878e-08 Force max component initial, final = 1.06525 2.19484e-08 Final line search alpha, max atom move = 1 2.19484e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.5 | 13.5 | 13.5 | 0.0 | 88.85 Neigh | 0.59571 | 0.59571 | 0.59571 | 0.0 | 3.92 Comm | 0.25087 | 0.25087 | 0.25087 | 0.0 | 1.65 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0017831 | 0.0017831 | 0.0017831 | 0.0 | 0.01 Other | | 0.846 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 922586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922586 -312.08062 -312.08062 190.02893 -184.2696 -19.751492 774.10787 -312.08062 0 922600 -312.08354 -312.08354 -26.56337 -21.153363 -33.957415 -24.579332 -312.08354 0 922700 -312.08434 -312.08434 4.7245233 6.3922675 -3.7790632 11.560366 -312.08434 0 922800 -312.08435 -312.08435 3.128201 9.527271 6.2936399 -6.4363078 -312.08435 0 922900 -312.08435 -312.08435 -0.63615846 -0.50429412 -0.053083634 -1.3510976 -312.08435 0 923000 -312.08435 -312.08435 0.0045780517 -0.064568056 0.030553437 0.047748774 -312.08435 0 923100 -312.08435 -312.08435 0.012429508 0.062041965 0.082193863 -0.1069473 -312.08435 0 923200 -312.08435 -312.08435 -0.022210524 -0.011370606 -0.016785141 -0.038475825 -312.08435 0 923300 -312.08435 -312.08435 0.0059909768 0.049609819 -0.049992312 0.018355423 -312.08435 0 923400 -312.08435 -312.08435 6.9547129e-06 6.9646536e-06 9.6241122e-06 4.275373e-06 -312.08435 0 923460 -312.08435 -312.08435 -2.2155715e-07 -3.018554e-07 -2.8186731e-07 -8.0948739e-08 -312.08435 0 Loop time of 14.7989 on 1 procs for 874 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.080615767 -312.084348295 -312.084348295 Force two-norm initial, final = 0.997294 2.26809e-09 Force max component initial, final = 0.941226 5.70774e-10 Final line search alpha, max atom move = 1 5.70774e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.258 | 13.258 | 13.258 | 0.0 | 89.59 Neigh | 0.39816 | 0.39816 | 0.39816 | 0.0 | 2.69 Comm | 0.2458 | 0.2458 | 0.2458 | 0.0 | 1.66 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.01 Other | | 0.8948 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 923460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923460 -311.99982 -311.99982 139.33033 -209.22511 16.329254 610.88684 -311.99982 0 923500 -312.00202 -312.00202 -2.6573455 -0.44620179 6.8153838 -14.341218 -312.00202 0 923600 -312.00215 -312.00215 0.15290216 1.6931378 -1.4043828 0.16995145 -312.00215 0 923700 -312.00216 -312.00216 0.55656216 -1.5724335 1.5007031 1.741417 -312.00216 0 923800 -312.00216 -312.00216 0.50821703 -0.36061762 0.65007741 1.2351913 -312.00216 0 923900 -312.00216 -312.00216 -0.0088261723 -0.010907723 -0.085162552 0.069591759 -312.00216 0 924000 -312.00216 -312.00216 0.0089605549 -0.068955227 0.021936229 0.073900663 -312.00216 0 924034 -312.00216 -312.00216 0.00066964661 0.0019171875 0.00051707751 -0.00042532515 -312.00216 0 Loop time of 9.69593 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.999816634 -312.002156696 -312.002156696 Force two-norm initial, final = 0.809827 4.34399e-06 Force max component initial, final = 0.743028 2.33293e-06 Final line search alpha, max atom move = 1 2.33293e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7416 | 8.7416 | 8.7416 | 0.0 | 90.16 Neigh | 0.30364 | 0.30364 | 0.30364 | 0.0 | 3.13 Comm | 0.20884 | 0.20884 | 0.20884 | 0.0 | 2.15 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.01 Other | | 0.4404 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 924034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924034 -311.93661 -311.93661 128.92222 -122.81787 47.653326 461.9312 -311.93661 0 924100 -311.93796 -311.93796 3.6589649 1.6916285 3.5919774 5.6932887 -311.93796 0 924200 -311.93799 -311.93799 -0.044211647 0.24869607 -0.58694002 0.205609 -311.93799 0 924300 -311.93799 -311.93799 0.084732049 0.23511858 0.75825764 -0.73918007 -311.93799 0 924400 -311.93799 -311.93799 -0.90153577 -1.7976964 -0.56174924 -0.34516172 -311.93799 0 924500 -311.93799 -311.93799 -0.042242989 -0.024523571 -0.031071838 -0.071133558 -311.93799 0 924600 -311.93799 -311.93799 -0.036502383 -0.0028331422 -0.039892628 -0.066781379 -311.93799 0 924616 -311.93799 -311.93799 -0.01205285 -0.020933573 -0.012969701 -0.002255277 -311.93799 0 Loop time of 9.67551 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.936605146 -311.937986491 -311.937986491 Force two-norm initial, final = 0.604178 3.91156e-05 Force max component initial, final = 0.562007 2.54766e-05 Final line search alpha, max atom move = 1 2.54766e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8657 | 8.8657 | 8.8657 | 0.0 | 91.63 Neigh | 0.22128 | 0.22128 | 0.22128 | 0.0 | 2.29 Comm | 0.1303 | 0.1303 | 0.1303 | 0.0 | 1.35 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.01 Other | | 0.4569 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 924616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924616 -311.89352 -311.89352 154.21549 38.240977 59.0474 365.3581 -311.89352 0 924700 -311.8943 -311.8943 -1.3900471 -1.0673124 -0.15121531 -2.9516136 -311.8943 0 924800 -311.89431 -311.89431 0.14054424 0.093694477 1.1041294 -0.77619118 -311.89431 0 924900 -311.89431 -311.89431 0.33845511 0.44826008 -0.35497855 0.92208381 -311.89431 0 925000 -311.89431 -311.89431 -0.47506639 -0.90720911 -0.86435573 0.34636566 -311.89431 0 925100 -311.89431 -311.89431 -0.13930861 -0.11753322 -0.20983002 -0.090562592 -311.89431 0 925200 -311.89431 -311.89431 0.095463319 0.08231396 0.074056419 0.13001958 -311.89431 0 925300 -311.89431 -311.89431 -0.0016123153 -0.0010190632 0.0025279835 -0.0063458661 -311.89431 0 925400 -311.89431 -311.89431 7.7303838e-06 1.3514703e-05 1.9839827e-06 7.6924653e-06 -311.89431 0 925500 -311.89431 -311.89431 6.203467e-10 -2.1652498e-10 4.8391466e-09 -2.7615815e-09 -311.89431 0 925528 -311.89431 -311.89431 -1.4616278e-09 -1.828633e-09 -8.0618406e-10 -1.7500662e-09 -311.89431 0 Loop time of 15.0401 on 1 procs for 912 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.893516326 -311.894306871 -311.894306871 Force two-norm initial, final = 0.46648 6.21839e-12 Force max component initial, final = 0.444607 2.22575e-12 Final line search alpha, max atom move = 1 2.22575e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.721 | 13.721 | 13.721 | 0.0 | 91.23 Neigh | 0.20913 | 0.20913 | 0.20913 | 0.0 | 1.39 Comm | 0.1831 | 0.1831 | 0.1831 | 0.0 | 1.22 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.15 Other | | 0.9038 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925528 -311.87112 -311.87112 31.494528 -86.526586 17.043338 163.96683 -311.87112 0 925600 -311.87132 -311.87132 2.5437668 6.0196571 1.6525364 -0.040893082 -311.87132 0 925700 -311.87133 -311.87133 0.69583073 2.1735143 2.0515121 -2.1375341 -311.87133 0 925800 -311.87133 -311.87133 -0.13256754 -0.21651935 0.28857137 -0.46975464 -311.87133 0 925900 -311.87133 -311.87133 0.0017600629 0.0097376303 -0.0041786978 -0.00027874397 -311.87133 0 926000 -311.87133 -311.87133 0.0017035018 0.0036860255 -0.0038453047 0.0052697845 -311.87133 0 926086 -311.87133 -311.87133 3.610843e-06 1.1336443e-05 -4.8018413e-06 4.2979279e-06 -311.87133 0 Loop time of 9.25179 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.871117286 -311.871333571 -311.871333571 Force two-norm initial, final = 0.233584 4.22017e-08 Force max component initial, final = 0.19958 1.38004e-08 Final line search alpha, max atom move = 1 1.38004e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4143 | 8.4143 | 8.4143 | 0.0 | 90.95 Neigh | 0.14819 | 0.14819 | 0.14819 | 0.0 | 1.60 Comm | 0.20932 | 0.20932 | 0.20932 | 0.0 | 2.26 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.01 Other | | 0.4786 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926086 -311.86923 -311.86923 -50.831361 -95.741889 -5.4708138 -51.281379 -311.86923 0 926100 -311.86925 -311.86925 -1.1237426 -3.4034686 2.3245616 -2.2923209 -311.86925 0 926200 -311.86925 -311.86925 -1.3538946 -1.0599638 0.91862742 -3.9203474 -311.86925 0 926300 -311.86925 -311.86925 -0.039860371 -1.2666787 0.85011076 0.29698683 -311.86925 0 926400 -311.86925 -311.86925 -0.21979202 -0.23960609 -0.96595638 0.5461864 -311.86925 0 926500 -311.86925 -311.86925 -0.0089549597 0.014905693 -0.001256922 -0.04051365 -311.86925 0 926600 -311.86925 -311.86925 0.0068440112 0.0086446053 0.0088789624 0.003008466 -311.86925 0 926700 -311.86925 -311.86925 -4.3184113e-05 -4.2904856e-05 -5.5084523e-05 -3.1562961e-05 -311.86925 0 926800 -311.86925 -311.86925 1.170744e-07 -1.1187776e-06 2.3191223e-06 -8.4912155e-07 -311.86925 0 926900 -311.86925 -311.86925 3.2741373e-07 1.756989e-07 4.0821048e-07 3.983318e-07 -311.86925 0 927000 -311.86925 -311.86925 -7.1411158e-10 -1.4616904e-09 2.571591e-10 -9.3780344e-10 -311.86925 0 927043 -311.86925 -311.86925 -6.2694483e-10 2.1938006e-11 2.2655734e-09 -4.1683459e-09 -311.86925 0 Loop time of 15.6107 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.869229961 -311.869252782 -311.869252782 Force two-norm initial, final = 0.133177 5.8773e-12 Force max component initial, final = 0.116544 5.07374e-12 Final line search alpha, max atom move = 1 5.07374e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.519 | 14.519 | 14.519 | 0.0 | 93.00 Neigh | 0.023805 | 0.023805 | 0.023805 | 0.0 | 0.15 Comm | 0.29707 | 0.29707 | 0.29707 | 0.0 | 1.90 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.01 Other | | 0.7688 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 927043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927043 -311.88791 -311.88791 -25.335745 29.230438 27.292624 -132.5303 -311.88791 0 927100 -311.88802 -311.88802 0.5335704 1.2610983 0.17004375 0.16956915 -311.88802 0 927200 -311.88803 -311.88803 -0.079840548 -0.15634079 0.035750171 -0.11893103 -311.88803 0 927300 -311.88803 -311.88803 0.13505566 0.073023871 0.0033180729 0.32882503 -311.88803 0 927400 -311.88803 -311.88803 -0.012579268 0.0084551685 -0.04052616 -0.0056668117 -311.88803 0 927500 -311.88803 -311.88803 -0.0152904 -0.018921733 -0.015669801 -0.011279665 -311.88803 0 927600 -311.88803 -311.88803 -0.0016396015 -0.0023971792 -0.001573843 -0.00094778244 -311.88803 0 927673 -311.88803 -311.88803 0.00025271511 0.00024673673 0.00018921753 0.00032219106 -311.88803 0 Loop time of 10.4122 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.887910329 -311.888026892 -311.888026892 Force two-norm initial, final = 0.174098 5.46324e-07 Force max component initial, final = 0.161314 3.92174e-07 Final line search alpha, max atom move = 1 3.92174e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5546 | 9.5546 | 9.5546 | 0.0 | 91.76 Neigh | 0.10898 | 0.10898 | 0.10898 | 0.0 | 1.05 Comm | 0.22852 | 0.22852 | 0.22852 | 0.0 | 2.19 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.21 Other | | 0.4982 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 927673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927673 -311.92685 -311.92685 -66.00299 62.141527 -5.6362295 -254.51427 -311.92685 0 927700 -311.92729 -311.92729 6.5256499 22.386716 -15.491079 12.681313 -311.92729 0 927800 -311.92735 -311.92735 -2.4761214 -10.729659 -0.26199868 3.5632934 -311.92735 0 927900 -311.92735 -311.92735 -1.2685099 -0.67452385 -2.4804688 -0.65053692 -311.92735 0 928000 -311.92735 -311.92735 0.75886341 0.76257727 0.93394864 0.58006433 -311.92735 0 928100 -311.92735 -311.92735 -0.017815594 0.003933282 0.060537856 -0.11791792 -311.92735 0 928152 -311.92735 -311.92735 0.011543678 0.010108439 0.017969336 0.0065532586 -311.92735 0 Loop time of 8.16461 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.926853527 -311.927352242 -311.927352242 Force two-norm initial, final = 0.332062 2.66568e-05 Force max component initial, final = 0.309776 2.18691e-05 Final line search alpha, max atom move = 1 2.18691e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2715 | 7.2715 | 7.2715 | 0.0 | 89.06 Neigh | 0.27141 | 0.27141 | 0.27141 | 0.0 | 3.32 Comm | 0.065406 | 0.065406 | 0.065406 | 0.0 | 0.80 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.01 Other | | 0.555 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 64 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 : 928152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928152 -311.98679 -311.98679 -134.97666 38.786982 -17.44568 -426.27128 -311.98679 0 928200 -311.98796 -311.98796 -11.838916 -13.826331 -3.880856 -17.80956 -311.98796 0 928300 -311.98801 -311.98801 -0.50333539 1.8575131 0.64809103 -4.0156103 -311.98801 0 928400 -311.98802 -311.98802 -0.13978987 -0.78628694 0.076283766 0.29063356 -311.98802 0 928500 -311.98802 -311.98802 -0.087435086 0.0094918994 0.40346156 -0.67525872 -311.98802 0 928557 -311.98802 -311.98802 0.0093203678 -0.016370815 -0.025428687 0.069760605 -311.98802 0 Loop time of 6.93591 on 1 procs for 405 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 = -311.986792609 -311.988015953 -311.988015953 Force two-norm initial, final = 0.539874 0.000104787 Force max component initial, final = 0.518765 8.48942e-05 Final line search alpha, max atom move = 1 8.48942e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0438 | 6.0438 | 6.0438 | 0.0 | 87.14 Neigh | 0.36304 | 0.36304 | 0.36304 | 0.0 | 5.23 Comm | 0.12217 | 0.12217 | 0.12217 | 0.0 | 1.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.021165 | 0.021165 | 0.021165 | 0.0 | 0.31 Other | | 0.3856 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 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 : 928557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928557 -312.06516 -312.06516 -104.15508 188.02878 29.165676 -529.6597 -312.06516 0 928600 -312.06693 -312.06693 39.479811 30.184436 27.003676 61.251322 -312.06693 0 928700 -312.06708 -312.06708 1.203756 1.1728577 5.935138 -3.4967278 -312.06708 0 928800 -312.06708 -312.06708 1.7828577 2.3856321 0.57233799 2.390603 -312.06708 0 928900 -312.06708 -312.06708 -1.2842135 -1.2533043 -0.39371598 -2.2056201 -312.06708 0 929000 -312.06708 -312.06708 -0.64575967 -0.75397745 -0.81968349 -0.36361807 -312.06708 0 929100 -312.06708 -312.06708 0.10836288 0.16117761 0.1545311 0.0093799172 -312.06708 0 929139 -312.06708 -312.06708 -0.023635247 -0.036843863 -0.035205123 0.0011432451 -312.06708 0 Loop time of 10.0043 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.065157414 -312.067082834 -312.067082834 Force two-norm initial, final = 0.706908 8.22354e-05 Force max component initial, final = 0.644431 4.48129e-05 Final line search alpha, max atom move = 1 4.48129e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8284 | 8.8284 | 8.8284 | 0.0 | 88.25 Neigh | 0.48291 | 0.48291 | 0.48291 | 0.0 | 4.83 Comm | 0.24535 | 0.24535 | 0.24535 | 0.0 | 2.45 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.01 Other | | 0.4462 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 929139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929139 -312.15971 -312.15971 -109.91358 217.84831 60.423497 -608.01254 -312.15971 0 929200 -312.16233 -312.16233 20.002286 8.1247017 30.703414 21.178742 -312.16233 0 929300 -312.16252 -312.16252 6.1165982 2.9438093 15.329241 0.076744743 -312.16252 0 929400 -312.16252 -312.16252 0.075558485 0.28811082 -0.27096427 0.20952891 -312.16252 0 929500 -312.16252 -312.16252 0.3646894 -1.1004748 0.13824687 2.0562962 -312.16252 0 929600 -312.16252 -312.16252 -0.022519592 0.048492925 -0.0037702028 -0.1122815 -312.16252 0 929686 -312.16252 -312.16252 0.00063388981 0.015840254 0.0086783039 -0.022616889 -312.16252 0 Loop time of 9.59053 on 1 procs for 547 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.159712969 -312.162523403 -312.162523403 Force two-norm initial, final = 0.81685 3.64124e-05 Force max component initial, final = 0.739618 2.75149e-05 Final line search alpha, max atom move = 1 2.75149e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3471 | 8.3471 | 8.3471 | 0.0 | 87.03 Neigh | 0.58229 | 0.58229 | 0.58229 | 0.0 | 6.07 Comm | 0.096553 | 0.096553 | 0.096553 | 0.0 | 1.01 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.23 Other | | 0.5428 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929686 -312.26912 -312.26912 -127.16836 242.60364 73.338925 -697.44765 -312.26912 0 929700 -312.27196 -312.27196 92.733088 174.22933 255.1736 -151.20366 -312.27196 0 929800 -312.27276 -312.27276 7.2428657 9.5951691 0.36259442 11.770834 -312.27276 0 929900 -312.27277 -312.27277 0.19607354 -0.32198641 -0.24312335 1.1533304 -312.27277 0 930000 -312.27277 -312.27277 0.44669812 0.95709376 0.83393694 -0.45093632 -312.27277 0 930100 -312.27277 -312.27277 -0.0032722392 0.011953344 0.12543529 -0.14720535 -312.27277 0 930200 -312.27277 -312.27277 0.068118198 -0.024425385 0.0073412314 0.22143875 -312.27277 0 930300 -312.27277 -312.27277 0.031881204 0.063194903 0.016400579 0.016048129 -312.27277 0 930400 -312.27277 -312.27277 -0.010482466 -0.07377653 0.056832704 -0.014503573 -312.27277 0 930500 -312.27277 -312.27277 7.3320057e-05 6.1360497e-05 9.125211e-05 6.7347563e-05 -312.27277 0 930568 -312.27277 -312.27277 7.8574808e-09 3.9467461e-08 5.879199e-08 -7.4687009e-08 -312.27277 0 Loop time of 14.9144 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.269119363 -312.272770059 -312.272770059 Force two-norm initial, final = 0.934603 3.19844e-10 Force max component initial, final = 0.848203 9.08442e-11 Final line search alpha, max atom move = 1 9.08442e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.264 | 13.264 | 13.264 | 0.0 | 88.94 Neigh | 0.52458 | 0.52458 | 0.52458 | 0.0 | 3.52 Comm | 0.27487 | 0.27487 | 0.27487 | 0.0 | 1.84 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.01 Other | | 0.8484 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930568 -312.3899 -312.3899 -125.85051 266.22306 114.18088 -757.95547 -312.3899 0 930600 -312.39417 -312.39417 9.8060969 16.731119 21.12308 -8.435909 -312.39417 0 930700 -312.39473 -312.39473 -4.3436143 -15.978196 30.724596 -27.777243 -312.39473 0 930800 -312.39475 -312.39475 -2.0929505 -3.456575 1.4926481 -4.3149246 -312.39475 0 930900 -312.39476 -312.39476 0.59587754 -1.0587338 0.67035847 2.176008 -312.39476 0 931000 -312.39476 -312.39476 -0.60624585 -1.4832296 -0.093757381 -0.24175061 -312.39476 0 931100 -312.39476 -312.39476 -0.041923748 -0.018888519 -0.020162587 -0.086720137 -312.39476 0 931200 -312.39476 -312.39476 -0.0046551217 0.00063888093 -0.0069850447 -0.0076192014 -312.39476 0 931300 -312.39476 -312.39476 -0.00070750002 -0.0010664497 -0.00026673351 -0.0007893169 -312.39476 0 931374 -312.39476 -312.39476 -4.380468e-07 -4.2809236e-07 -1.8520684e-07 -7.0084118e-07 -312.39476 0 Loop time of 13.8139 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.389899776 -312.394756332 -312.394756332 Force two-norm initial, final = 1.02181 1.01142e-08 Force max component initial, final = 0.921571 2.85317e-09 Final line search alpha, max atom move = 1 2.85317e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 88.59 Neigh | 0.55458 | 0.55458 | 0.55458 | 0.0 | 4.01 Comm | 0.41087 | 0.41087 | 0.41087 | 0.0 | 2.97 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 0.01 Other | | 0.6085 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 931374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931374 -312.51943 -312.51943 -160.56599 260.99344 127.13743 -869.82884 -312.51943 0 931400 -312.52458 -312.52458 -118.54557 33.244396 -137.71923 -251.16189 -312.52458 0 931500 -312.52513 -312.52513 15.189149 16.871813 8.8517318 19.843903 -312.52513 0 931600 -312.52516 -312.52516 0.77199444 0.10196539 0.63903047 1.5749874 -312.52516 0 931700 -312.52516 -312.52516 -0.77577806 -0.16992609 -0.95380029 -1.2036078 -312.52516 0 931800 -312.52516 -312.52516 0.083908018 0.17358506 0.026056228 0.052082764 -312.52516 0 931900 -312.52516 -312.52516 -0.00013717254 0.00030498774 -0.00087819742 0.00016169206 -312.52516 0 931921 -312.52516 -312.52516 0.00014472792 0.00012846665 0.00021025212 9.5464998e-05 -312.52516 0 Loop time of 9.37182 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.519430721 -312.525161214 -312.525161214 Force two-norm initial, final = 1.15096 6.94575e-07 Force max component initial, final = 1.05725 2.55477e-07 Final line search alpha, max atom move = 1 2.55477e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3333 | 8.3333 | 8.3333 | 0.0 | 88.92 Neigh | 0.35197 | 0.35197 | 0.35197 | 0.0 | 3.76 Comm | 0.17958 | 0.17958 | 0.17958 | 0.0 | 1.92 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.01 Other | | 0.5055 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 931921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931921 -312.65302 -312.65302 -189.67431 223.68728 80.199445 -872.90965 -312.65302 0 932000 -312.65861 -312.65861 1.9278304 10.344222 -12.31933 7.7585996 -312.65861 0 932100 -312.65883 -312.65883 -0.90242431 0.14154442 -14.184222 11.335405 -312.65883 0 932200 -312.65883 -312.65883 -0.16465739 -0.79664435 -0.016750976 0.31942316 -312.65883 0 932300 -312.65883 -312.65883 0.020054655 0.0089111487 0.011611772 0.039641043 -312.65883 0 932400 -312.65883 -312.65883 0.00060630751 -0.00024001072 0.0026521439 -0.0005932106 -312.65883 0 932500 -312.65883 -312.65883 2.2399713e-06 4.4935191e-06 2.3291309e-06 -1.027359e-07 -312.65883 0 932516 -312.65883 -312.65883 6.6695181e-07 -3.2032489e-07 2.6836862e-07 2.0528117e-06 -312.65883 0 Loop time of 10.3484 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.653020283 -312.658834334 -312.658834334 Force two-norm initial, final = 1.13808 3.12137e-09 Force max component initial, final = 1.06063 2.4948e-09 Final line search alpha, max atom move = 1 2.4948e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9027 | 8.9027 | 8.9027 | 0.0 | 86.03 Neigh | 0.55102 | 0.55102 | 0.55102 | 0.0 | 5.32 Comm | 0.23677 | 0.23677 | 0.23677 | 0.0 | 2.29 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.017603 | 0.017603 | 0.017603 | 0.0 | 0.17 Other | | 0.6401 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 106 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 : 932516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932516 -312.78369 -312.78369 -156.82904 187.24908 152.53693 -810.27313 -312.78369 0 932600 -312.78944 -312.78944 9.5564388 52.887056 -18.612049 -5.6056915 -312.78944 0 932700 -312.78953 -312.78953 0.58123414 -0.70326518 -1.2661468 3.7131145 -312.78953 0 932800 -312.78954 -312.78954 1.7110687 1.1821538 1.6237115 2.327341 -312.78954 0 932900 -312.78954 -312.78954 -0.27714505 0.15231368 -0.29316851 -0.69058033 -312.78954 0 933000 -312.78955 -312.78955 -0.38853246 0.097887804 -0.773277 -0.49020818 -312.78955 0 933100 -312.78955 -312.78955 -0.06959314 -0.058734807 -0.089530384 -0.06051423 -312.78955 0 933200 -312.78955 -312.78955 -0.034963 -0.20037507 -0.10288429 0.19837036 -312.78955 0 933247 -312.78955 -312.78955 -0.072585478 -0.06878149 -0.10693291 -0.042042033 -312.78955 0 Loop time of 12.5727 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.783693305 -312.789545477 -312.789545477 Force two-norm initial, final = 1.06581 0.000196979 Force max component initial, final = 0.984217 0.00012984 Final line search alpha, max atom move = 1 0.00012984 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 89.17 Neigh | 0.53314 | 0.53314 | 0.53314 | 0.0 | 4.24 Comm | 0.21912 | 0.21912 | 0.21912 | 0.0 | 1.74 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.01 Other | | 0.6077 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 933247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933247 -312.90548 -312.90548 -156.79279 123.25 183.24877 -776.87715 -312.90548 0 933300 -312.91026 -312.91026 49.753 64.783224 33.726204 50.74957 -312.91026 0 933400 -312.91046 -312.91046 0.62712976 5.8651881 -0.073781493 -3.9100174 -312.91046 0 933500 -312.91046 -312.91046 -0.46630269 0.064117205 -0.36735853 -1.0956667 -312.91046 0 933600 -312.91046 -312.91046 -2.0967028 -3.1764835 -3.0314966 -0.082128232 -312.91046 0 933700 -312.91046 -312.91046 -0.76300325 -0.61837336 -1.7472033 0.076566947 -312.91046 0 933800 -312.91046 -312.91046 0.037074534 -0.03288611 -0.045544498 0.18965421 -312.91046 0 933900 -312.91047 -312.91047 -0.095590327 -0.1502339 -0.017440213 -0.11909687 -312.91047 0 934000 -312.91047 -312.91047 0.064260472 0.10217946 0.24272576 -0.1521238 -312.91047 0 934100 -312.91047 -312.91047 8.5854246e-05 -0.00010824085 0.00022069611 0.00014510748 -312.91047 0 934200 -312.91047 -312.91047 2.3678659e-05 2.1394744e-05 -3.1291375e-05 8.0932608e-05 -312.91047 0 934300 -312.91047 -312.91047 6.2397477e-06 8.9780184e-06 4.7819842e-06 4.9592405e-06 -312.91047 0 934348 -312.91047 -312.91047 -2.679261e-08 -3.0680434e-09 -1.7170683e-08 -6.0139105e-08 -312.91047 0 Loop time of 18.481 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.905475323 -312.910465033 -312.910465033 Force two-norm initial, final = 1.0159 2.78801e-10 Force max component initial, final = 0.943323 7.30432e-11 Final line search alpha, max atom move = 1 7.30432e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.625 | 16.625 | 16.625 | 0.0 | 89.96 Neigh | 0.46422 | 0.46422 | 0.46422 | 0.0 | 2.51 Comm | 0.2931 | 0.2931 | 0.2931 | 0.0 | 1.59 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0023139 | 0.0023139 | 0.0023139 | 0.0 | 0.01 Other | | 1.096 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934348 -313.01178 -313.01178 -164.40032 12.582795 168.68533 -674.4691 -313.01178 0 934400 -313.01557 -313.01557 -58.687092 -52.299265 -62.706577 -61.055435 -313.01557 0 934500 -313.01588 -313.01588 2.4152998 -2.3519697 2.3263426 7.2715263 -313.01588 0 934600 -313.0159 -313.0159 -0.14515875 9.2564197 -9.8921506 0.20025467 -313.0159 0 934700 -313.0159 -313.0159 0.54309558 1.2632709 0.16363078 0.20238502 -313.0159 0 934800 -313.0159 -313.0159 -0.04613077 -0.040443584 -0.010769499 -0.087179228 -313.0159 0 934900 -313.0159 -313.0159 -0.02372561 -0.032713418 -0.054107323 0.015643911 -313.0159 0 935000 -313.0159 -313.0159 -0.015712759 -0.014968391 -0.037331095 0.0051612087 -313.0159 0 935100 -313.0159 -313.0159 -0.039018099 -0.11228348 0.019340535 -0.02411135 -313.0159 0 935200 -313.0159 -313.0159 -0.00016250948 0.00032607223 -0.0046390836 0.0038254829 -313.0159 0 935300 -313.0159 -313.0159 -2.461293e-05 -2.0480357e-05 5.9475509e-06 -5.9305983e-05 -313.0159 0 935330 -313.0159 -313.0159 -3.7181527e-06 -4.3700368e-06 3.0798812e-06 -9.8643025e-06 -313.0159 0 Loop time of 16.9097 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.011779497 -313.015900912 -313.015900912 Force two-norm initial, final = 0.876066 1.44276e-08 Force max component initial, final = 0.81873 1.19766e-08 Final line search alpha, max atom move = 1 1.19766e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.789 | 14.789 | 14.789 | 0.0 | 87.46 Neigh | 0.7625 | 0.7625 | 0.7625 | 0.0 | 4.51 Comm | 0.24037 | 0.24037 | 0.24037 | 0.0 | 1.42 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0021067 | 0.0021067 | 0.0021067 | 0.0 | 0.01 Other | | 1.115 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935330 -313.09796 -313.09796 -235.45035 -155.5988 130.90293 -681.65519 -313.09796 0 935400 -313.1009 -313.1009 -4.3649882 -63.520361 3.8035312 46.621866 -313.1009 0 935500 -313.10113 -313.10113 -1.0950749 -0.20846144 -3.1865968 0.10983358 -313.10113 0 935600 -313.10115 -313.10115 1.2748753 4.8477777 2.6126706 -3.6358226 -313.10115 0 935700 -313.10115 -313.10115 -0.47543457 -0.19670205 -1.5161484 0.28654673 -313.10115 0 935800 -313.10115 -313.10115 -0.29584073 -0.19415332 -0.39131166 -0.3020572 -313.10115 0 935900 -313.10115 -313.10115 -0.098258384 -0.056756691 -0.10087604 -0.13714242 -313.10115 0 936000 -313.10115 -313.10115 -0.090765915 -0.12504714 -0.01892205 -0.12832856 -313.10115 0 936100 -313.10115 -313.10115 0.24747909 0.3166248 0.16564784 0.26016464 -313.10115 0 936200 -313.10115 -313.10115 -0.013838874 0.011972714 -0.087964116 0.03447478 -313.10115 0 936300 -313.10115 -313.10115 -0.0047373036 0.015198326 -5.5014092e-05 -0.029355223 -313.10115 0 936400 -313.10115 -313.10115 0.00028732937 0.00010148366 -0.0010095637 0.0017700682 -313.10115 0 936462 -313.10115 -313.10115 -9.8605704e-05 -0.00016442725 -4.5242305e-05 -8.6147559e-05 -313.10115 0 Loop time of 19.3414 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.097963901 -313.101151012 -313.101151012 Force two-norm initial, final = 0.885645 4.32605e-07 Force max component initial, final = 0.827208 1.9947e-07 Final line search alpha, max atom move = 1 1.9947e-07 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.176 | 17.176 | 17.176 | 0.0 | 88.80 Neigh | 0.62308 | 0.62308 | 0.62308 | 0.0 | 3.22 Comm | 0.45724 | 0.45724 | 0.45724 | 0.0 | 2.36 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.018661 | 0.018661 | 0.018661 | 0.0 | 0.10 Other | | 1.066 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 936462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936462 -313.15957 -313.15957 -126.2104 -183.93529 221.49891 -416.19482 -313.15957 0 936500 -313.1608 -313.1608 -25.531665 -44.109085 -16.883461 -15.60245 -313.1608 0 936600 -313.16093 -313.16093 -1.063984 2.9763427 -2.6716358 -3.496659 -313.16093 0 936700 -313.16093 -313.16093 -0.92668601 0.42668552 -0.22650354 -2.98024 -313.16093 0 936800 -313.16093 -313.16093 -0.10965882 -0.33615129 0.039161073 -0.031986256 -313.16093 0 936900 -313.16093 -313.16093 0.0053816751 0.0059840653 0.001429114 0.008731846 -313.16093 0 937000 -313.16093 -313.16093 0.0024432396 -9.6042737e-05 0.0068185575 0.00060720389 -313.16093 0 937100 -313.16093 -313.16093 6.0836045e-06 8.4536539e-05 1.0528589e-05 -7.6814314e-05 -313.16093 0 937200 -313.16093 -313.16093 -1.0083345e-06 -9.7621704e-07 -1.0223637e-06 -1.0264229e-06 -313.16093 0 937270 -313.16093 -313.16093 8.8637607e-09 9.7344914e-08 1.8549825e-08 -8.9303457e-08 -313.16093 0 Loop time of 13.8132 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.159568195 -313.160931368 -313.160931368 Force two-norm initial, final = 0.628433 1.75496e-10 Force max component initial, final = 0.504873 1.18081e-10 Final line search alpha, max atom move = 1 1.18081e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.198 | 12.198 | 12.198 | 0.0 | 88.31 Neigh | 0.52976 | 0.52976 | 0.52976 | 0.0 | 3.84 Comm | 0.25588 | 0.25588 | 0.25588 | 0.0 | 1.85 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.01 Other | | 0.8274 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 937270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937270 -313.19219 -313.19219 -92.965751 -318.08062 263.74599 -224.56263 -313.19219 0 937300 -313.19266 -313.19266 6.9430968 2.140682 8.460707 10.227901 -313.19266 0 937400 -313.19271 -313.19271 1.4437269 2.5638887 1.5825128 0.18477909 -313.19271 0 937500 -313.19271 -313.19271 0.71870418 1.2348751 -0.38249868 1.3037361 -313.19271 0 937600 -313.19271 -313.19271 0.096777385 0.97870752 -0.58741217 -0.10096319 -313.19271 0 937700 -313.19271 -313.19271 -0.075129786 0.089518935 -0.30308792 -0.01182037 -313.19271 0 937800 -313.19271 -313.19271 -0.0098167421 0.0065762269 -0.059818727 0.023792273 -313.19271 0 937900 -313.19271 -313.19271 -0.011156205 -0.0035925214 0.02188256 -0.051758654 -313.19271 0 938000 -313.19271 -313.19271 0.010417064 0.0042482087 0.0059407443 0.021062239 -313.19271 0 938075 -313.19271 -313.19271 -1.5695041e-07 2.4603546e-05 -2.8657326e-05 3.5829288e-06 -313.19271 0 Loop time of 13.4923 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.192194087 -313.192709958 -313.192709958 Force two-norm initial, final = 0.575324 1.63211e-07 Force max component initial, final = 0.385787 4.09031e-08 Final line search alpha, max atom move = 1 4.09031e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.116 | 12.116 | 12.116 | 0.0 | 89.80 Neigh | 0.25617 | 0.25617 | 0.25617 | 0.0 | 1.90 Comm | 0.23553 | 0.23553 | 0.23553 | 0.0 | 1.75 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.022005 | 0.022005 | 0.022005 | 0.0 | 0.16 Other | | 0.8625 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 938075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938075 -313.19776 -313.19776 -6.7713699 -319.61392 327.90769 -28.60788 -313.19776 0 938100 -313.19791 -313.19791 -2.3211885 0.82491459 -5.7874434 -2.0010368 -313.19791 0 938200 -313.19791 -313.19791 0.25585166 -1.8352183 0.97609618 1.6266771 -313.19791 0 938300 -313.19791 -313.19791 -0.11796241 -0.95135791 -0.20557996 0.80305064 -313.19791 0 938400 -313.19791 -313.19791 -0.4646717 -0.8549678 0.17875302 -0.71780033 -313.19791 0 938500 -313.19791 -313.19791 -0.032619004 0.23710068 -0.05931078 -0.27564691 -313.19791 0 938600 -313.19791 -313.19791 -0.033697215 0.040245263 -0.20274349 0.061406584 -313.19791 0 938700 -313.19791 -313.19791 -0.002605838 -0.0094099781 -0.0096470294 0.011239493 -313.19791 0 938706 -313.19791 -313.19791 -0.044735428 -0.048703523 -0.033876209 -0.051626553 -313.19791 0 Loop time of 10.4369 on 1 procs for 631 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.197761185 -313.197912606 -313.197912606 Force two-norm initial, final = 0.556681 9.83073e-05 Force max component initial, final = 0.397656 6.26085e-05 Final line search alpha, max atom move = 1 6.26085e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4914 | 9.4914 | 9.4914 | 0.0 | 90.94 Neigh | 0.071272 | 0.071272 | 0.071272 | 0.0 | 0.68 Comm | 0.21196 | 0.21196 | 0.21196 | 0.0 | 2.03 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.01 Other | | 0.6605 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938706 -313.18014 -313.18014 22.26759 -365.11593 326.71536 105.20334 -313.18014 0 938800 -313.18038 -313.18038 2.5040025 2.8939541 1.1713005 3.4467531 -313.18038 0 938900 -313.18039 -313.18039 -0.30228138 -0.73172568 0.49344466 -0.66856313 -313.18039 0 939000 -313.18039 -313.18039 0.35718805 1.1505731 0.077502056 -0.15651098 -313.18039 0 939100 -313.18039 -313.18039 0.021739763 0.027712724 0.0099940902 0.027512474 -313.18039 0 939200 -313.18039 -313.18039 0.013458428 0.018157372 0.028497224 -0.0062793127 -313.18039 0 939245 -313.18039 -313.18039 -7.5297823e-05 -0.00031319536 0.00023047539 -0.0001431735 -313.18039 0 Loop time of 9.0333 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.1801377 -313.180386065 -313.180386065 Force two-norm initial, final = 0.608997 7.31901e-07 Force max component initial, final = 0.442775 3.79963e-07 Final line search alpha, max atom move = 1 3.79963e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1804 | 8.1804 | 8.1804 | 0.0 | 90.56 Neigh | 0.17463 | 0.17463 | 0.17463 | 0.0 | 1.93 Comm | 0.082467 | 0.082467 | 0.082467 | 0.0 | 0.91 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.01 Other | | 0.5943 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 27 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 : 939245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939245 -313.14691 -313.14691 95.783902 -275.45633 325.89566 236.91238 -313.14691 0 939300 -313.14741 -313.14741 4.890598 -7.4322546 3.6292295 18.474819 -313.14741 0 939400 -313.14744 -313.14744 0.32185841 1.3542514 -0.26673124 -0.12194493 -313.14744 0 939500 -313.14744 -313.14744 -0.033208104 0.78094761 -0.044728422 -0.8358435 -313.14744 0 939600 -313.14744 -313.14744 -0.014627556 -0.01536628 -0.016075986 -0.012440403 -313.14744 0 939700 -313.14744 -313.14744 -0.00032298959 -0.0003770014 -0.00023928832 -0.00035267903 -313.14744 0 939800 -313.14744 -313.14744 -2.468813e-05 -5.0607036e-05 -3.1005401e-06 -2.0356815e-05 -313.14744 0 939900 -313.14744 -313.14744 -2.5073779e-08 -2.5939563e-08 -3.9628956e-08 -9.6528199e-09 -313.14744 0 940000 -313.14744 -313.14744 6.9966099e-09 8.2831704e-09 1.6269029e-11 1.269039e-08 -313.14744 0 940047 -313.14744 -313.14744 1.5296955e-09 2.6137054e-09 4.4346442e-10 1.5319168e-09 -313.14744 0 Loop time of 13.532 on 1 procs for 802 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 = -313.146907886 -313.147438686 -313.147438686 Force two-norm initial, final = 0.597 4.0227e-12 Force max component initial, final = 0.395224 3.17108e-12 Final line search alpha, max atom move = 1 3.17108e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 90.30 Neigh | 0.22787 | 0.22787 | 0.22787 | 0.0 | 1.68 Comm | 0.32506 | 0.32506 | 0.32506 | 0.0 | 2.40 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.042446 | 0.042446 | 0.042446 | 0.0 | 0.31 Other | | 0.7169 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 52 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 : 940047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940047 -313.10676 -313.10676 117.04883 -252.10931 290.44943 312.80636 -313.10676 0 940100 -313.10748 -313.10748 8.5291311 9.0048493 -2.8827575 19.465301 -313.10748 0 940200 -313.10752 -313.10752 0.8697688 -0.59807193 6.2006492 -2.9932709 -313.10752 0 940300 -313.10752 -313.10752 0.089701154 0.059601658 0.42170886 -0.21220706 -313.10752 0 940400 -313.10752 -313.10752 0.0046354135 0.07720883 -0.026570405 -0.036732185 -313.10752 0 940500 -313.10752 -313.10752 0.00013332207 0.0010231557 -0.00025167436 -0.00037151508 -313.10752 0 940600 -313.10752 -313.10752 1.8984171e-07 -2.6160139e-08 1.5028694e-07 4.4539834e-07 -313.10752 0 940700 -313.10752 -313.10752 -1.3289939e-08 -7.8397797e-08 -1.6851849e-08 5.5379828e-08 -313.10752 0 940752 -313.10752 -313.10752 1.2403031e-08 1.0155142e-08 1.0399277e-08 1.6654672e-08 -313.10752 0 Loop time of 11.941 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.106757351 -313.107515705 -313.107515705 Force two-norm initial, final = 0.60906 3.3623e-11 Force max component initial, final = 0.379398 2.01995e-11 Final line search alpha, max atom move = 1 2.01995e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.774 | 10.774 | 10.774 | 0.0 | 90.23 Neigh | 0.22688 | 0.22688 | 0.22688 | 0.0 | 1.90 Comm | 0.37821 | 0.37821 | 0.37821 | 0.0 | 3.17 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.022027 | 0.022027 | 0.022027 | 0.0 | 0.18 Other | | 0.5396 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 940752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940752 -313.0669 -313.0669 101.86092 -305.16366 251.38741 359.35902 -313.0669 0 940800 -313.06769 -313.06769 18.155675 12.978334 22.978404 18.510286 -313.06769 0 940900 -313.06773 -313.06773 -1.6093547 -4.4211564 -0.97724885 0.57034117 -313.06773 0 941000 -313.06773 -313.06773 0.3886284 -1.2088166 -0.47306981 2.8477716 -313.06773 0 941100 -313.06773 -313.06773 0.21533398 0.36397765 -0.21853803 0.50056232 -313.06773 0 941200 -313.06773 -313.06773 -0.00057175028 -0.040738218 0.0060783404 0.032944627 -313.06773 0 941260 -313.06773 -313.06773 0.0024544874 0.018081322 -0.015946843 0.0052289825 -313.06773 0 Loop time of 8.72207 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.066896875 -313.06773051 -313.06773051 Force two-norm initial, final = 0.655697 3.01559e-05 Force max component initial, final = 0.43593 2.19435e-05 Final line search alpha, max atom move = 1 2.19435e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8522 | 7.8522 | 7.8522 | 0.0 | 90.03 Neigh | 0.26565 | 0.26565 | 0.26565 | 0.0 | 3.05 Comm | 0.185 | 0.185 | 0.185 | 0.0 | 2.12 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.01 Other | | 0.4178 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941260 -313.03137 -313.03137 96.307674 -311.41171 200.62647 399.70826 -313.03137 0 941300 -313.03213 -313.03213 -0.60226279 -36.913619 -2.6371401 37.743971 -313.03213 0 941400 -313.03218 -313.03218 -1.1319198 -1.0755754 -2.6479006 0.32771661 -313.03218 0 941500 -313.03218 -313.03218 -0.20850781 -1.511321 0.88793343 -0.0021358863 -313.03218 0 941600 -313.03218 -313.03218 -0.69455875 -0.45797124 -0.64568735 -0.98001766 -313.03218 0 941700 -313.03218 -313.03218 0.148829 0.13024891 0.058196114 0.25804198 -313.03218 0 941800 -313.03218 -313.03218 0.0014979016 0.0082352234 -0.0049463538 0.0012048354 -313.03218 0 941900 -313.03218 -313.03218 -2.5473963e-05 -3.8232903e-05 2.4782533e-06 -4.0667238e-05 -313.03218 0 941941 -313.03218 -313.03218 4.4685491e-05 3.8239234e-05 1.862067e-05 7.7196571e-05 -313.03218 0 Loop time of 11.4765 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031373416 -313.032182069 -313.032182069 Force two-norm initial, final = 0.667456 1.0757e-07 Force max component initial, final = 0.484943 9.36462e-08 Final line search alpha, max atom move = 1 9.36462e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 90.48 Neigh | 0.21898 | 0.21898 | 0.21898 | 0.0 | 1.91 Comm | 0.31558 | 0.31558 | 0.31558 | 0.0 | 2.75 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.01 Other | | 0.5567 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 941941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941941 -313.00389 -313.00389 73.01648 -203.64951 143.84152 278.85743 -313.00389 0 942000 -313.00435 -313.00435 7.6600556 4.3282338 14.316819 4.335114 -313.00435 0 942100 -313.00437 -313.00437 -0.76338799 -1.1724264 -2.722768 1.6050305 -313.00437 0 942200 -313.00437 -313.00437 -0.19529234 0.24105372 -0.24920905 -0.57772169 -313.00437 0 942300 -313.00437 -313.00437 -0.50147262 -0.31703948 -0.12828573 -1.0590926 -313.00437 0 942400 -313.00437 -313.00437 -0.0033767541 -0.002057241 -0.0020088001 -0.0060642212 -313.00437 0 942500 -313.00437 -313.00437 -2.3256603e-05 0.00014387017 -0.00010076818 -0.0001128718 -313.00437 0 942600 -313.00437 -313.00437 -1.291893e-06 -1.5492998e-05 1.4857873e-05 -3.2405538e-06 -313.00437 0 942631 -313.00437 -313.00437 9.8916856e-07 -9.979493e-07 7.1053506e-07 3.2549199e-06 -313.00437 0 Loop time of 11.5779 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.00388683 -313.004367114 -313.004367114 Force two-norm initial, final = 0.459708 4.5656e-09 Force max component initial, final = 0.338366 3.94922e-09 Final line search alpha, max atom move = 1 3.94922e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 90.77 Neigh | 0.16665 | 0.16665 | 0.16665 | 0.0 | 1.44 Comm | 0.22528 | 0.22528 | 0.22528 | 0.0 | 1.95 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.01 Other | | 0.6751 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 42 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 : 942631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942631 -312.98619 -312.98619 20.876149 -136.89331 86.403327 113.11843 -312.98619 0 942700 -312.98632 -312.98632 2.1943821 0.55290051 2.9172685 3.1129772 -312.98632 0 942800 -312.98632 -312.98632 -0.50563914 -1.0708358 -0.083258359 -0.36282332 -312.98632 0 942900 -312.98632 -312.98632 0.40161082 0.90083561 -0.14305242 0.44704926 -312.98632 0 943000 -312.98632 -312.98632 -0.011520398 -0.074593179 -0.080215197 0.12024718 -312.98632 0 943100 -312.98632 -312.98632 0.002326638 -0.021977494 0.027012871 0.001944537 -312.98632 0 943200 -312.98632 -312.98632 6.7940529e-05 5.6037513e-05 7.7978096e-05 6.9805976e-05 -312.98632 0 943254 -312.98632 -312.98632 6.2039956e-05 1.3351636e-05 0.00011354668 5.9221553e-05 -312.98632 0 Loop time of 10.387 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.986192987 -312.986324386 -312.986324386 Force two-norm initial, final = 0.243774 1.56695e-07 Force max component initial, final = 0.166123 1.37785e-07 Final line search alpha, max atom move = 1 1.37785e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4012 | 9.4012 | 9.4012 | 0.0 | 90.51 Neigh | 0.13482 | 0.13482 | 0.13482 | 0.0 | 1.30 Comm | 0.22894 | 0.22894 | 0.22894 | 0.0 | 2.20 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.01 Other | | 0.6203 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943254 -312.97959 -312.97959 21.077111 -12.639422 31.453559 44.417197 -312.97959 0 943300 -312.97961 -312.97961 5.2894004 8.7209391 3.3318694 3.8153927 -312.97961 0 943400 -312.97961 -312.97961 0.7693292 1.0308249 1.3232187 -0.046055986 -312.97961 0 943500 -312.97961 -312.97961 0.036979121 -0.030286294 -0.0012671396 0.1424908 -312.97961 0 943600 -312.97961 -312.97961 -0.0051032943 -0.005774202 -0.0055898993 -0.0039457816 -312.97961 0 943683 -312.97961 -312.97961 1.2111847e-06 8.8788198e-07 8.4667937e-07 1.8989927e-06 -312.97961 0 Loop time of 7.11913 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.979587022 -312.979609171 -312.979609171 Force two-norm initial, final = 0.0705085 1.18593e-08 Force max component initial, final = 0.0539028 2.30455e-09 Final line search alpha, max atom move = 1 2.30455e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6144 | 6.6144 | 6.6144 | 0.0 | 92.91 Neigh | 0.0051889 | 0.0051889 | 0.0051889 | 0.0 | 0.07 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 1.69 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.01 Other | | 0.3783 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943683 -312.98621 -312.98621 -22.826704 -4.0934234 -23.799964 -40.586725 -312.98621 0 943700 -312.98623 -312.98623 4.547209 1.7757316 10.068113 1.7977826 -312.98623 0 943800 -312.98623 -312.98623 1.7668023 2.5520372 -0.08186612 2.8302359 -312.98623 0 943900 -312.98623 -312.98623 0.0032842391 -0.0099753268 0.03258831 -0.012760266 -312.98623 0 944000 -312.98623 -312.98623 0.0026450281 0.0066597531 -0.0042574863 0.0055328175 -312.98623 0 944100 -312.98623 -312.98623 -3.4768577e-06 5.734886e-06 4.6924475e-06 -2.0857907e-05 -312.98623 0 944107 -312.98623 -312.98623 5.9585731e-05 -0.00011592206 -4.2861049e-05 0.0003375403 -312.98623 0 Loop time of 7.06493 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.986212375 -312.986229479 -312.986229479 Force two-norm initial, final = 0.0595609 4.37759e-07 Force max component initial, final = 0.0492558 4.09633e-07 Final line search alpha, max atom move = 1 4.09633e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4442 | 6.4442 | 6.4442 | 0.0 | 91.21 Neigh | 0.082107 | 0.082107 | 0.082107 | 0.0 | 1.16 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 1.47 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.01 Other | | 0.4338 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944107 -313.0046 -313.0046 -36.86026 78.153223 -82.07768 -106.65632 -313.0046 0 944200 -313.00473 -313.00473 -1.1054496 5.9620763 -4.9801341 -4.2982911 -313.00473 0 944300 -313.00474 -313.00474 0.92596389 1.0134206 0.70605839 1.0584126 -313.00474 0 944400 -313.00474 -313.00474 0.64946895 1.1845745 0.56620474 0.19762757 -313.00474 0 944500 -313.00474 -313.00474 0.055168388 -0.066518564 0.15554332 0.076480411 -313.00474 0 944600 -313.00474 -313.00474 -0.023346894 -0.2490582 -0.03722787 0.21624539 -313.00474 0 944700 -313.00474 -313.00474 0.031018194 0.028435398 -0.033027991 0.097647176 -313.00474 0 944800 -313.00474 -313.00474 -0.0030748997 0.048819752 -0.065788421 0.0077439698 -313.00474 0 944900 -313.00474 -313.00474 -1.1461377e-05 0.0019852011 -0.00067508457 -0.0013445007 -313.00474 0 945000 -313.00474 -313.00474 -5.1261322e-06 -2.2082597e-05 -3.0659521e-06 9.7701523e-06 -313.00474 0 945093 -313.00474 -313.00474 1.7656145e-06 3.371248e-06 -4.4533221e-07 2.3709276e-06 -313.00474 0 Loop time of 16.4537 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.004599427 -313.004737314 -313.004737314 Force two-norm initial, final = 0.19374 5.15809e-09 Force max component initial, final = 0.129433 4.09061e-09 Final line search alpha, max atom move = 1 4.09061e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.946 | 14.946 | 14.946 | 0.0 | 90.84 Neigh | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.95 Comm | 0.32113 | 0.32113 | 0.32113 | 0.0 | 1.95 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0020394 | 0.0020394 | 0.0020394 | 0.0 | 0.01 Other | | 1.027 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 945093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945093 -313.03366 -313.03366 4.141478 202.15451 -113.7882 -75.941874 -313.03366 0 945100 -313.03382 -313.03382 22.448721 11.865633 39.588668 15.891863 -313.03382 0 945200 -313.0339 -313.0339 -5.1449865 -7.5586539 -4.1290116 -3.747294 -313.0339 0 945300 -313.0339 -313.0339 -0.4795631 -2.2847377 1.0051923 -0.15914388 -313.0339 0 945400 -313.03391 -313.03391 1.9441559 2.0740566 -2.379793 6.1382042 -313.03391 0 945500 -313.03391 -313.03391 -0.071164973 0.18886992 -0.092739854 -0.30962498 -313.03391 0 945600 -313.03391 -313.03391 -0.13390461 0.14921069 -0.30449169 -0.24643283 -313.03391 0 945700 -313.03391 -313.03391 -0.0078025471 0.038034805 -0.040142256 -0.021300191 -313.03391 0 945800 -313.03391 -313.03391 -0.0037697361 -0.0091648474 0.0012127294 -0.0033570902 -313.03391 0 945828 -313.03391 -313.03391 0.0044645542 0.0014500485 0.0053595904 0.0065840236 -313.03391 0 Loop time of 12.4891 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033660306 -313.033906675 -313.033906675 Force two-norm initial, final = 0.302164 1.21057e-05 Force max component initial, final = 0.245309 7.98977e-06 Final line search alpha, max atom move = 1 7.98977e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 89.69 Neigh | 0.27949 | 0.27949 | 0.27949 | 0.0 | 2.24 Comm | 0.29451 | 0.29451 | 0.29451 | 0.0 | 2.36 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.01 Other | | 0.7112 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 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 : 945828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945828 -313.07119 -313.07119 -73.837079 229.78306 -194.94492 -256.34938 -313.07119 0 945900 -313.07173 -313.07173 -4.0805085 -6.2032672 -4.4180829 -1.6201755 -313.07173 0 946000 -313.07174 -313.07174 0.71319231 1.2169648 0.51171259 0.41089955 -313.07174 0 946100 -313.07174 -313.07174 -0.12331519 -0.37764064 0.18411082 -0.17641574 -313.07174 0 946200 -313.07174 -313.07174 -0.15214422 -0.11759891 -0.07640506 -0.26242871 -313.07174 0 946267 -313.07174 -313.07174 0.0015765033 0.00050050945 0.012131469 -0.0079024688 -313.07174 0 Loop time of 7.48618 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.071192884 -313.071736141 -313.071736141 Force two-norm initial, final = 0.487339 3.18503e-05 Force max component initial, final = 0.311062 1.47215e-05 Final line search alpha, max atom move = 1 1.47215e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8336 | 6.8336 | 6.8336 | 0.0 | 91.28 Neigh | 0.087832 | 0.087832 | 0.087832 | 0.0 | 1.17 Comm | 0.10243 | 0.10243 | 0.10243 | 0.0 | 1.37 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.01 Other | | 0.4612 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 946267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946267 -313.11295 -313.11295 -37.885298 290.30359 -223.24232 -180.71716 -313.11295 0 946300 -313.11353 -313.11353 -0.72380961 -2.3160063 -8.3896549 8.5342323 -313.11353 0 946400 -313.11358 -313.11358 -2.4606654 -1.4791239 -4.5977525 -1.3051199 -313.11358 0 946500 -313.11358 -313.11358 2.5402252 2.8995904 2.3371294 2.3839558 -313.11358 0 946600 -313.11358 -313.11358 -0.49155123 0.13704504 0.24611457 -1.8578133 -313.11358 0 946700 -313.11358 -313.11358 0.15256353 0.35373923 -0.0046901979 0.10864157 -313.11358 0 946800 -313.11358 -313.11358 0.23143627 0.4194996 0.076421194 0.19838803 -313.11358 0 946900 -313.11358 -313.11358 0.016504591 0.095116758 -0.096707633 0.051104647 -313.11358 0 947000 -313.11358 -313.11358 0.0024518537 0.013728822 0.0074165027 -0.013789764 -313.11358 0 947100 -313.11358 -313.11358 0.00028096978 0.00019752728 -0.0017046979 0.0023500799 -313.11358 0 947200 -313.11358 -313.11358 5.5289371e-07 -2.5999838e-06 3.2156398e-06 1.0430252e-06 -313.11358 0 947300 -313.11358 -313.11358 3.5453566e-09 1.2947937e-09 5.8382946e-09 3.5029817e-09 -313.11358 0 947378 -313.11358 -313.11358 -4.1944007e-09 -4.4493067e-09 -6.3452698e-10 -7.4993685e-09 -313.11358 0 Loop time of 18.6269 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.112953596 -313.113581516 -313.113581516 Force two-norm initial, final = 0.503404 1.12487e-11 Force max component initial, final = 0.352227 9.09967e-12 Final line search alpha, max atom move = 1 9.09967e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.752 | 16.752 | 16.752 | 0.0 | 89.93 Neigh | 0.38288 | 0.38288 | 0.38288 | 0.0 | 2.06 Comm | 0.33774 | 0.33774 | 0.33774 | 0.0 | 1.81 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.12 Other | | 1.132 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 Neighbor list builds = 76 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 : 947378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947378 -313.15397 -313.15397 -36.636387 303.49515 -261.52023 -151.88409 -313.15397 0 947400 -313.15444 -313.15444 -6.28 -12.191209 -3.5721997 -3.0765911 -313.15444 0 947500 -313.15448 -313.15448 1.2702665 -2.6780973 4.0472484 2.4416484 -313.15448 0 947600 -313.15448 -313.15448 -2.1767116 0.80276949 -3.052947 -4.2799572 -313.15448 0 947700 -313.15448 -313.15448 0.32945096 -0.12601132 -0.3413933 1.4557575 -313.15448 0 947800 -313.15448 -313.15448 0.022253961 0.05954367 0.023839255 -0.016621042 -313.15448 0 947900 -313.15448 -313.15448 -3.1575094e-06 -2.7771824e-05 0.00025241274 -0.00023411345 -313.15448 0 947938 -313.15448 -313.15448 0.00064259937 0.00095403458 0.00060065899 0.00037310456 -313.15448 0 Loop time of 9.39959 on 1 procs for 560 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 = -313.153971939 -313.154483712 -313.154483712 Force two-norm initial, final = 0.527056 2.1193e-06 Force max component initial, final = 0.368193 1.15701e-06 Final line search alpha, max atom move = 1 1.15701e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.365 | 8.365 | 8.365 | 0.0 | 88.99 Neigh | 0.27817 | 0.27817 | 0.27817 | 0.0 | 2.96 Comm | 0.16607 | 0.16607 | 0.16607 | 0.0 | 1.77 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.01 Other | | 0.5891 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 947938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947938 -313.18773 -313.18773 -67.956046 315.50555 -312.82535 -206.54834 -313.18773 0 948000 -313.18822 -313.18822 -9.9400756 3.1997388 -16.653234 -16.366732 -313.18822 0 948100 -313.18822 -313.18822 1.5111614 0.026004238 4.3571161 0.15036373 -313.18822 0 948200 -313.18822 -313.18822 0.25574142 0.37650807 -0.52824209 0.91895829 -313.18822 0 948300 -313.18822 -313.18822 -0.00076226444 -0.00084079495 0.00040094084 -0.0018469392 -313.18822 0 948400 -313.18822 -313.18822 -6.3529952e-05 -0.00052930978 0.00019704672 0.0001416732 -313.18822 0 948500 -313.18822 -313.18822 -6.7587493e-06 -7.0745681e-06 -1.6587455e-06 -1.1542934e-05 -313.18822 0 948510 -313.18822 -313.18822 -7.6756258e-07 -9.8938671e-07 -8.7540193e-07 -4.378991e-07 -313.18822 0 Loop time of 9.55911 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.187731754 -313.188223953 -313.188223953 Force two-norm initial, final = 0.599174 2.32694e-09 Force max component initial, final = 0.382744 1.19973e-09 Final line search alpha, max atom move = 1 1.19973e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6783 | 8.6783 | 8.6783 | 0.0 | 90.79 Neigh | 0.16357 | 0.16357 | 0.16357 | 0.0 | 1.71 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 1.31 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.01 Other | | 0.5909 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948510 -313.20811 -313.20811 -65.027829 343.88395 -321.93846 -217.02897 -313.20811 0 948600 -313.20847 -313.20847 0.20291584 10.16433 -4.3187026 -5.2368799 -313.20847 0 948700 -313.20848 -313.20848 1.0401736 1.1796508 1.3385945 0.60227552 -313.20848 0 948800 -313.20848 -313.20848 -0.20774806 -0.33131592 0.080587557 -0.37251582 -313.20848 0 948900 -313.20848 -313.20848 -0.027940214 -0.02641939 0.02406699 -0.081468243 -313.20848 0 949000 -313.20848 -313.20848 -0.0017529033 -0.0023430833 0.0016659044 -0.004581531 -313.20848 0 949100 -313.20848 -313.20848 1.1637718e-06 1.1078381e-06 4.9452399e-06 -2.5617625e-06 -313.20848 0 949200 -313.20848 -313.20848 6.1738026e-08 2.8846831e-08 -1.3135368e-07 2.8772093e-07 -313.20848 0 949300 -313.20848 -313.20848 1.8622931e-08 1.0170559e-07 2.0133272e-08 -6.5970074e-08 -313.20848 0 949313 -313.20848 -313.20848 8.7799231e-09 -7.4561808e-08 -1.4579789e-07 2.4669946e-07 -313.20848 0 Loop time of 13.3405 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.208105319 -313.208477793 -313.208477793 Force two-norm initial, final = 0.630969 3.63435e-10 Force max component initial, final = 0.417132 2.99264e-10 Final line search alpha, max atom move = 1 2.99264e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 91.59 Neigh | 0.20577 | 0.20577 | 0.20577 | 0.0 | 1.54 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 1.45 Output | 0.020587 | 0.020587 | 0.020587 | 0.0 | 0.15 Modify | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.17 Other | | 0.6794 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 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 : 949313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949313 -313.20763 -313.20763 -25.492716 316.73915 -330.98084 -62.23646 -313.20763 0 949400 -313.20781 -313.20781 1.9391406 1.9740489 5.6247582 -1.7813853 -313.20781 0 949500 -313.20782 -313.20782 0.86275 -1.107671 3.1100109 0.58591015 -313.20782 0 949600 -313.20782 -313.20782 -0.85808754 -3.1528066 -0.63461766 1.2131617 -313.20782 0 949700 -313.20782 -313.20782 -0.42171559 -0.6586347 0.0032566453 -0.60976871 -313.20782 0 949800 -313.20782 -313.20782 -0.0160655 -0.051866591 0.037169163 -0.033499071 -313.20782 0 949891 -313.20782 -313.20782 0.0037690135 0.0032578545 0.00063482283 0.0074143633 -313.20782 0 Loop time of 9.733 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.207625387 -313.207822645 -313.207822645 Force two-norm initial, final = 0.561081 1.01638e-05 Force max component initial, final = 0.401446 8.99294e-06 Final line search alpha, max atom move = 1 8.99294e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6161 | 8.6161 | 8.6161 | 0.0 | 88.52 Neigh | 0.17391 | 0.17391 | 0.17391 | 0.0 | 1.79 Comm | 0.27258 | 0.27258 | 0.27258 | 0.0 | 2.80 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.01 Other | | 0.6691 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 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 : 949891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949891 -313.18155 -313.18155 45.760304 292.95715 -314.22805 158.55181 -313.18155 0 949900 -313.18186 -313.18186 -89.667561 18.869458 -227.17339 -60.69875 -313.18186 0 950000 -313.18203 -313.18203 7.649928 8.1234223 6.7100721 8.1162896 -313.18203 0 950100 -313.18204 -313.18204 -0.83468828 -2.015691 -0.21210584 -0.27626795 -313.18204 0 950200 -313.18205 -313.18205 0.22504052 0.11080779 0.23264361 0.33167015 -313.18205 0 950300 -313.18205 -313.18205 0.39666416 0.16926512 0.57655763 0.44416974 -313.18205 0 950400 -313.18205 -313.18205 -0.03615513 0.15007129 -0.072065135 -0.18647155 -313.18205 0 950500 -313.18205 -313.18205 -0.11156493 -0.021860064 -0.051872543 -0.26096218 -313.18205 0 950600 -313.18205 -313.18205 0.049581795 -0.062884042 0.0047223958 0.20690703 -313.18205 0 950700 -313.18205 -313.18205 0.00058426024 0.0030965466 0.0043085712 -0.0056523371 -313.18205 0 950800 -313.18205 -313.18205 3.6359222e-06 3.1301669e-06 3.3424343e-06 4.4351653e-06 -313.18205 0 950835 -313.18205 -313.18205 -2.5651724e-07 -4.6116905e-07 -5.6686469e-07 2.5848202e-07 -313.18205 0 Loop time of 15.773 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.181553856 -313.182045135 -313.182045135 Force two-norm initial, final = 0.558775 2.7197e-09 Force max component initial, final = 0.381106 6.8782e-10 Final line search alpha, max atom move = 1 6.8782e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.397 | 14.397 | 14.397 | 0.0 | 91.28 Neigh | 0.28613 | 0.28613 | 0.28613 | 0.0 | 1.81 Comm | 0.31577 | 0.31577 | 0.31577 | 0.0 | 2.00 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 0.01 Other | | 0.7715 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950835 -313.12768 -313.12768 66.35636 182.60199 -310.07447 326.54155 -313.12768 0 950900 -313.12866 -313.12866 -1.5880518 -14.53223 11.061848 -1.2937735 -313.12866 0 951000 -313.12867 -313.12867 -0.31576944 -1.3055221 0.4449263 -0.086712577 -313.12867 0 951100 -313.12867 -313.12867 0.98045637 0.65852802 1.95007 0.33277113 -313.12867 0 951200 -313.12867 -313.12867 0.033627812 -0.19516858 0.16181958 0.13423243 -313.12867 0 951300 -313.12867 -313.12867 2.843787e-05 -0.0031572475 0.0016160684 0.0016264927 -313.12867 0 951400 -313.12867 -313.12867 4.6409663e-06 1.5714602e-05 -1.0973342e-05 9.1816384e-06 -313.12867 0 951453 -313.12867 -313.12867 -4.1893348e-08 -3.5034755e-07 -1.363612e-06 1.5882795e-06 -313.12867 0 Loop time of 10.3532 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.127675769 -313.12866782 -313.12866782 Force two-norm initial, final = 0.601713 6.09333e-09 Force max component initial, final = 0.396093 1.92633e-09 Final line search alpha, max atom move = 1 1.92633e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4263 | 9.4263 | 9.4263 | 0.0 | 91.05 Neigh | 0.13458 | 0.13458 | 0.13458 | 0.0 | 1.30 Comm | 0.24956 | 0.24956 | 0.24956 | 0.0 | 2.41 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.01 Other | | 0.5413 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 951453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951453 -313.04558 -313.04558 155.74316 116.90714 -256.01451 606.33686 -313.04558 0 951500 -313.04805 -313.04805 0.16353721 -39.125409 38.378385 1.2376356 -313.04805 0 951600 -313.04819 -313.04819 -0.9109845 2.9721011 0.52025018 -6.2253048 -313.04819 0 951700 -313.04819 -313.04819 0.36446047 0.4416144 1.1136574 -0.46189036 -313.04819 0 951800 -313.04819 -313.04819 0.16449347 0.2007995 0.09381922 0.19886169 -313.04819 0 951900 -313.04819 -313.04819 -0.032211676 0.093588149 0.2172213 -0.40744448 -313.04819 0 952000 -313.04819 -313.04819 -0.069009099 0.098395822 -0.12991701 -0.17550611 -313.04819 0 952100 -313.04819 -313.04819 0.053119261 0.073405896 -0.071199599 0.15715149 -313.04819 0 952200 -313.04819 -313.04819 -0.0025477301 0.00073129569 0.0025316938 -0.01090618 -313.04819 0 952234 -313.04819 -313.04819 -0.0077087749 0.031477265 -0.041775688 -0.012827901 -313.04819 0 Loop time of 13.1036 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.045575305 -313.048190236 -313.048190236 Force two-norm initial, final = 0.832701 6.57487e-05 Force max component initial, final = 0.735547 5.07028e-05 Final line search alpha, max atom move = 1 5.07028e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.827 | 11.827 | 11.827 | 0.0 | 90.26 Neigh | 0.31898 | 0.31898 | 0.31898 | 0.0 | 2.43 Comm | 0.23083 | 0.23083 | 0.23083 | 0.0 | 1.76 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.17 Other | | 0.7041 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952234 -312.94151 -312.94151 157.44972 -17.466644 -177.38697 667.20277 -312.94151 0 952300 -312.94509 -312.94509 0.93178724 -9.5060179 -3.9834942 16.284874 -312.94509 0 952400 -312.94516 -312.94516 0.35502501 0.34252224 0.81271914 -0.090166347 -312.94516 0 952500 -312.94516 -312.94516 0.19771102 1.5891752 -0.023593636 -0.97244849 -312.94516 0 952600 -312.94516 -312.94516 0.01921532 0.027521567 0.021212642 0.008911751 -312.94516 0 952700 -312.94516 -312.94516 0.018397135 0.011396735 0.057212771 -0.013418102 -312.94516 0 952719 -312.94516 -312.94516 0.0047990056 -0.013956242 0.0024052958 0.025947964 -312.94516 0 Loop time of 8.45653 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.941513187 -312.94516297 -312.94516297 Force two-norm initial, final = 0.872041 3.6197e-05 Force max component initial, final = 0.809597 3.14805e-05 Final line search alpha, max atom move = 1 3.14805e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3774 | 7.3774 | 7.3774 | 0.0 | 87.24 Neigh | 0.46628 | 0.46628 | 0.46628 | 0.0 | 5.51 Comm | 0.16421 | 0.16421 | 0.16421 | 0.0 | 1.94 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.01 Other | | 0.4475 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 84 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 : 952719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952719 -312.82035 -312.82035 180.0794 -73.803187 -201.7491 815.7905 -312.82035 0 952800 -312.82529 -312.82529 -8.4232698 -4.3502315 -11.923503 -8.996075 -312.82529 0 952900 -312.82533 -312.82533 2.1138496 3.0299634 0.9668548 2.3447307 -312.82533 0 953000 -312.82533 -312.82533 -0.79774788 -2.8639959 -0.45412303 0.92487531 -312.82533 0 953100 -312.82533 -312.82533 -0.15641938 1.9885871 -1.3980496 -1.0597956 -312.82533 0 953200 -312.82533 -312.82533 0.27659407 0.22933567 0.13631462 0.46413192 -312.82533 0 953300 -312.82533 -312.82533 -9.1252325e-05 0.00045840106 4.6913763e-05 -0.00077907179 -312.82533 0 953389 -312.82533 -312.82533 -3.1599742e-05 -0.00014785065 -7.5969583e-05 0.000129021 -312.82533 0 Loop time of 11.3871 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.820349667 -312.825328974 -312.825328974 Force two-norm initial, final = 1.06268 3.63405e-07 Force max component initial, final = 0.990148 1.79519e-07 Final line search alpha, max atom move = 1 1.79519e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.154 | 10.154 | 10.154 | 0.0 | 89.17 Neigh | 0.32937 | 0.32937 | 0.32937 | 0.0 | 2.89 Comm | 0.2624 | 0.2624 | 0.2624 | 0.0 | 2.30 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.01 Other | | 0.6395 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953389 -312.68873 -312.68873 196.19436 -150.62402 -163.92687 903.13397 -312.68873 0 953400 -312.69348 -312.69348 -159.75595 -221.96997 -283.90234 26.604476 -312.69348 0 953500 -312.69458 -312.69458 -86.404408 -68.107566 -121.72292 -69.382734 -312.69458 0 953600 -312.69461 -312.69461 0.62302146 1.0292434 -1.1031225 1.9429435 -312.69461 0 953700 -312.69461 -312.69461 -0.017448337 -0.23059515 0.053667202 0.12458294 -312.69461 0 953800 -312.69461 -312.69461 -0.042105532 -0.25397101 0.094662649 0.032991769 -312.69461 0 953900 -312.69461 -312.69461 -0.0015751685 -0.0077907842 -0.0002565532 0.0033218317 -312.69461 0 954000 -312.69461 -312.69461 -2.3606609e-05 -0.0001491563 -6.2149163e-05 0.00014048564 -312.69461 0 954100 -312.69461 -312.69461 -1.0010662e-06 -8.907548e-07 -1.0221018e-06 -1.0903419e-06 -312.69461 0 954200 -312.69461 -312.69461 4.2982994e-08 2.5921373e-08 1.5556136e-08 8.7471473e-08 -312.69461 0 954216 -312.69461 -312.69461 5.3493413e-09 1.0384354e-09 -4.9262742e-09 1.9935863e-08 -312.69461 0 Loop time of 13.9738 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.688733232 -312.694614626 -312.694614626 Force two-norm initial, final = 1.17155 3.54546e-11 Force max component initial, final = 1.09644 2.41974e-11 Final line search alpha, max atom move = 1 2.41974e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.451 | 12.451 | 12.451 | 0.0 | 89.10 Neigh | 0.3914 | 0.3914 | 0.3914 | 0.0 | 2.80 Comm | 0.32341 | 0.32341 | 0.32341 | 0.0 | 2.31 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.01 Other | | 0.8064 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954216 -312.55303 -312.55303 177.99998 -244.67175 -138.15366 916.82534 -312.55303 0 954300 -312.559 -312.559 -28.42862 -37.062458 -48.055543 -0.16785743 -312.559 0 954400 -312.55906 -312.55906 0.84692122 1.7345889 1.7852253 -0.97905049 -312.55906 0 954500 -312.55906 -312.55906 0.87418064 -0.88366362 1.8418026 1.6644029 -312.55906 0 954600 -312.55906 -312.55906 -0.32939024 -0.47609107 -0.52556179 0.013482124 -312.55906 0 954700 -312.55906 -312.55906 0.46366548 0.44353424 0.45563812 0.49182408 -312.55906 0 954800 -312.55906 -312.55906 -0.018805487 -0.021889417 -0.02396352 -0.010563525 -312.55906 0 954894 -312.55906 -312.55906 0.0016762268 0.0011375212 0.0037598699 0.00013128933 -312.55906 0 Loop time of 11.4393 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.553031727 -312.559060873 -312.559060873 Force two-norm initial, final = 1.20781 4.82754e-06 Force max component initial, final = 1.11339 4.56723e-06 Final line search alpha, max atom move = 1 4.56723e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.365 | 10.365 | 10.365 | 0.0 | 90.61 Neigh | 0.23071 | 0.23071 | 0.23071 | 0.0 | 2.02 Comm | 0.19341 | 0.19341 | 0.19341 | 0.0 | 1.69 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.01 Other | | 0.6485 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 Neighbor list builds = 64 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 : 954894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954894 -312.41897 -312.41897 178.8183 -275.15388 -106.91457 918.52336 -312.41897 0 954900 -312.42289 -312.42289 6.5775826 -32.093881 42.761545 9.065084 -312.42289 0 955000 -312.4248 -312.4248 1.0422116 0.45875591 4.0464172 -1.3785383 -312.4248 0 955100 -312.42481 -312.42481 -1.3721677 -1.9592443 -2.0019537 -0.15530507 -312.42481 0 955200 -312.42481 -312.42481 -0.83267466 -0.22964784 -0.7487728 -1.5196033 -312.42481 0 955300 -312.42481 -312.42481 -0.52909449 -0.62336759 -0.68584985 -0.27806604 -312.42481 0 955400 -312.42481 -312.42481 -0.0053774027 0.017059433 0.0064349296 -0.039626571 -312.42481 0 955500 -312.42481 -312.42481 0.0034341458 0.0049066152 0.0070733548 -0.0016775327 -312.42481 0 955600 -312.42481 -312.42481 -0.00016199138 -0.00018587495 -0.00025462544 -4.5473747e-05 -312.42481 0 955700 -312.42481 -312.42481 1.3211723e-06 1.8844692e-07 3.7900083e-06 -1.4938422e-08 -312.42481 0 955765 -312.42481 -312.42481 4.4156148e-07 7.5472126e-07 5.0599785e-08 5.1936338e-07 -312.42481 0 Loop time of 14.6987 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.418966228 -312.424814304 -312.424814304 Force two-norm initial, final = 1.21404 1.11984e-09 Force max component initial, final = 1.11576 9.17273e-10 Final line search alpha, max atom move = 1 9.17273e-10 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 88.27 Neigh | 0.4641 | 0.4641 | 0.4641 | 0.0 | 3.16 Comm | 0.37993 | 0.37993 | 0.37993 | 0.0 | 2.58 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.01 Other | | 0.8784 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 955765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955765 -312.44071 -312.44071 -19.940944 3.355029 43.533762 -106.71162 -312.44071 0 955800 -312.44079 -312.44079 -0.80607505 8.5602215 -9.1057517 -1.872695 -312.44079 0 955900 -312.4408 -312.4408 0.25892269 0.79043266 -3.1835741 3.1699095 -312.4408 0 956000 -312.4408 -312.4408 0.20074228 0.51538882 0.071277158 0.015560851 -312.4408 0 956100 -312.4408 -312.4408 -0.17511535 0.012890338 -0.29496644 -0.24326997 -312.4408 0 956200 -312.4408 -312.4408 -0.013058413 -0.0062242949 -0.012526326 -0.020424619 -312.4408 0 956300 -312.4408 -312.4408 -0.0060208554 -0.0074614123 -0.0062070373 -0.0043941165 -312.4408 0 956400 -312.4408 -312.4408 -0.00013440146 -0.00031817712 0.00025678163 -0.0003418089 -312.4408 0 956500 -312.4408 -312.4408 -0.00042154048 -0.00082587192 -0.00070015803 0.0002614085 -312.4408 0 956583 -312.4408 -312.4408 -2.2108224e-07 -4.709742e-07 -4.1194321e-08 -1.5107819e-07 -312.4408 0 Loop time of 13.6283 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.440712073 -312.440796225 -312.440796225 Force two-norm initial, final = 0.144964 8.34803e-10 Force max component initial, final = 0.129663 5.72254e-10 Final line search alpha, max atom move = 1 5.72254e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.635 | 12.635 | 12.635 | 0.0 | 92.71 Neigh | 0.044581 | 0.044581 | 0.044581 | 0.0 | 0.33 Comm | 0.19379 | 0.19379 | 0.19379 | 0.0 | 1.42 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.01 Other | | 0.7529 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 956583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956583 -312.30958 -312.30958 169.94489 -285.20796 -73.093897 868.13652 -312.30958 0 956600 -312.31405 -312.31405 8.758193 -71.83684 -61.059408 159.17083 -312.31405 0 956700 -312.31465 -312.31465 -3.3681004 -9.4894578 2.0930199 -2.7078634 -312.31465 0 956800 -312.31467 -312.31467 1.0601243 -1.1266866 3.2029258 1.1041337 -312.31467 0 956900 -312.31467 -312.31467 0.19269863 -0.72678204 1.8692432 -0.56436521 -312.31467 0 957000 -312.31467 -312.31467 -0.089670401 -0.057728757 -0.12013509 -0.091147358 -312.31467 0 957100 -312.31467 -312.31467 -0.02633373 -0.056335639 -0.0008918817 -0.021773669 -312.31467 0 957200 -312.31467 -312.31467 -0.0037530991 -0.015684627 0.0055878019 -0.0011624719 -312.31467 0 957300 -312.31467 -312.31467 0.0001590143 0.00015105206 0.00010292367 0.00022306718 -312.31467 0 957400 -312.31467 -312.31467 1.8609739e-07 1.6645064e-07 2.6052602e-07 1.313155e-07 -312.31467 0 957474 -312.31467 -312.31467 -1.2229449e-08 8.7353493e-09 -5.054204e-09 -4.0369491e-08 -312.31467 0 Loop time of 15.0627 on 1 procs for 891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.30957645 -312.314671343 -312.314671343 Force two-norm initial, final = 1.15248 5.45033e-11 Force max component initial, final = 1.05482 4.90416e-11 Final line search alpha, max atom move = 1 4.90416e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.665 | 13.665 | 13.665 | 0.0 | 90.72 Neigh | 0.33074 | 0.33074 | 0.33074 | 0.0 | 2.20 Comm | 0.21697 | 0.21697 | 0.21697 | 0.0 | 1.44 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.042524 | 0.042524 | 0.042524 | 0.0 | 0.28 Other | | 0.8073 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 957474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957474 -312.19561 -312.19561 223.05856 -197.72877 -6.4341257 873.33857 -312.19561 0 957500 -312.19999 -312.19999 -19.271394 -1.515073 -23.968525 -32.330585 -312.19999 0 957600 -312.2007 -312.2007 -1.7165571 -1.4581838 -3.6443274 -0.047160078 -312.2007 0 957700 -312.20071 -312.20071 -1.3775135 -1.7822168 -0.72286013 -1.6274636 -312.20071 0 957800 -312.20071 -312.20071 -1.1270499 -0.88929037 -1.8552465 -0.63661287 -312.20071 0 957900 -312.20071 -312.20071 0.044988312 -0.05344942 0.021981796 0.16643256 -312.20071 0 958000 -312.20071 -312.20071 0.031266284 0.1077193 0.05519091 -0.069111357 -312.20071 0 958100 -312.20071 -312.20071 0.0059112009 -0.0050883292 0.002738445 0.020083487 -312.20071 0 958200 -312.20071 -312.20071 0.00025775819 0.00037607121 0.00025850133 0.00013870204 -312.20071 0 958300 -312.20071 -312.20071 2.107868e-07 1.2859937e-07 3.6243654e-07 1.4132449e-07 -312.20071 0 958315 -312.20071 -312.20071 -2.0174058e-06 -5.5223443e-06 1.2768748e-06 -1.8067479e-06 -312.20071 0 Loop time of 14.3603 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.195612172 -312.200709509 -312.200709509 Force two-norm initial, final = 1.12256 7.5345e-09 Force max component initial, final = 1.06144 6.71581e-09 Final line search alpha, max atom move = 1 6.71581e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.755 | 12.755 | 12.755 | 0.0 | 88.82 Neigh | 0.52087 | 0.52087 | 0.52087 | 0.0 | 3.63 Comm | 0.34753 | 0.34753 | 0.34753 | 0.0 | 2.42 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.01 Other | | 0.7346 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 116 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 : 958315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958315 -312.09908 -312.09908 173.93383 -197.59569 -38.998783 758.39597 -312.09908 0 958400 -312.1028 -312.1028 7.2143184 -58.973348 72.956555 7.6597481 -312.1028 0 958500 -312.10287 -312.10287 -2.6920888 -5.4072735 -0.8816146 -1.7873783 -312.10287 0 958600 -312.10287 -312.10287 -1.2952831 -1.6894363 -1.6288307 -0.56758236 -312.10287 0 958700 -312.10287 -312.10287 0.71964107 0.76360968 0.57229041 0.82302313 -312.10287 0 958800 -312.10287 -312.10287 0.09705525 0.013624097 0.02518904 0.25235261 -312.10287 0 958900 -312.10287 -312.10287 0.14699306 0.10791494 0.1240903 0.20897393 -312.10287 0 959000 -312.10287 -312.10287 0.045117108 0.081820359 0.084786319 -0.031255353 -312.10287 0 959100 -312.10287 -312.10287 0.00018299767 -0.00026045011 -0.00041087248 0.0012203156 -312.10287 0 959138 -312.10287 -312.10287 7.1119326e-05 -5.2287984e-05 9.4678662e-06 0.0002561781 -312.10287 0 Loop time of 13.9025 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.099084876 -312.10287396 -312.10287396 Force two-norm initial, final = 0.98278 3.21042e-07 Force max component initial, final = 0.922138 3.11465e-07 Final line search alpha, max atom move = 1 3.11465e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.319 | 12.319 | 12.319 | 0.0 | 88.61 Neigh | 0.49252 | 0.49252 | 0.49252 | 0.0 | 3.54 Comm | 0.34098 | 0.34098 | 0.34098 | 0.0 | 2.45 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.022024 | 0.022024 | 0.022024 | 0.0 | 0.16 Other | | 0.7275 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959138 -312.01967 -312.01967 110.52536 -210.77597 -25.988129 568.34017 -312.01967 0 959200 -312.02176 -312.02176 12.790292 23.532036 1.0985537 13.740287 -312.02176 0 959300 -312.0218 -312.0218 -0.087897369 0.71155716 -0.62603938 -0.34920989 -312.0218 0 959400 -312.0218 -312.0218 -0.84265402 -1.6231051 -0.55838256 -0.34647438 -312.0218 0 959500 -312.0218 -312.0218 0.27640115 0.25089434 0.90021625 -0.32190714 -312.0218 0 959600 -312.0218 -312.0218 0.0059117043 0.020178887 -0.016959306 0.014515531 -312.0218 0 959700 -312.0218 -312.0218 0.00040171141 0.00015026834 0.00060431342 0.00045055247 -312.0218 0 959711 -312.0218 -312.0218 -0.00057389553 -0.0006399013 -0.0010687331 -1.3052193e-05 -312.0218 0 Loop time of 9.75023 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 = -312.019674639 -312.021798382 -312.021798382 Force two-norm initial, final = 0.762227 1.53371e-06 Force max component initial, final = 0.691299 1.30013e-06 Final line search alpha, max atom move = 1 1.30013e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7704 | 8.7704 | 8.7704 | 0.0 | 89.95 Neigh | 0.30382 | 0.30382 | 0.30382 | 0.0 | 3.12 Comm | 0.17218 | 0.17218 | 0.17218 | 0.0 | 1.77 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.01 Other | | 0.5024 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 64 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 : 959711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959711 -311.95683 -311.95683 101.3416 -129.83375 -13.139159 446.99771 -311.95683 0 959800 -311.95811 -311.95811 -3.207184 -10.936496 -0.82479836 2.1397427 -311.95811 0 959900 -311.95812 -311.95812 0.011287843 -0.55160359 0.69740646 -0.11193934 -311.95812 0 960000 -311.95812 -311.95812 0.029038194 0.36274937 -0.084333192 -0.19130159 -311.95812 0 960100 -311.95812 -311.95812 0.076869376 0.10717501 0.053279724 0.070153393 -311.95812 0 960200 -311.95812 -311.95812 -0.058353442 -0.087138938 -0.031325455 -0.056595935 -311.95812 0 960300 -311.95812 -311.95812 0.018608344 0.00092748221 0.06214524 -0.007247689 -311.95812 0 960400 -311.95812 -311.95812 0.0047269838 -0.021493309 0.0042404092 0.031433852 -311.95812 0 960500 -311.95812 -311.95812 -0.00044152076 -9.1905981e-05 2.2144596e-05 -0.0012548009 -311.95812 0 960524 -311.95812 -311.95812 -2.3289714e-07 -3.306415e-06 3.604951e-06 -9.9722744e-07 -311.95812 0 Loop time of 13.7273 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 = -311.956826585 -311.958120886 -311.958120886 Force two-norm initial, final = 0.585648 2.02915e-08 Force max component initial, final = 0.543811 5.11087e-09 Final line search alpha, max atom move = 1 5.11087e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.293 | 12.293 | 12.293 | 0.0 | 89.55 Neigh | 0.37677 | 0.37677 | 0.37677 | 0.0 | 2.74 Comm | 0.23813 | 0.23813 | 0.23813 | 0.0 | 1.73 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.01 Other | | 0.8171 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 77 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 : 960524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960524 -311.91385 -311.91385 140.7966 11.652749 55.300483 355.43658 -311.91385 0 960600 -311.91459 -311.91459 -0.82685122 0.55901516 0.7138944 -3.7534632 -311.91459 0 960700 -311.9146 -311.9146 -0.74844162 0.48561733 -0.63502533 -2.0959169 -311.9146 0 960800 -311.9146 -311.9146 0.16581152 0.2726794 0.029235921 0.19551925 -311.9146 0 960900 -311.9146 -311.9146 -0.015986892 -0.089737038 -0.0087246567 0.05050102 -311.9146 0 961000 -311.9146 -311.9146 0.0018370704 0.0154401 0.022388968 -0.032317857 -311.9146 0 961010 -311.9146 -311.9146 -0.0033161913 -0.00065562985 -0.0029563969 -0.006336547 -311.9146 0 Loop time of 8.21562 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.913847826 -311.914602766 -311.914602766 Force two-norm initial, final = 0.451354 1.17397e-05 Force max component initial, final = 0.432496 7.71094e-06 Final line search alpha, max atom move = 1 7.71094e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3697 | 7.3697 | 7.3697 | 0.0 | 89.70 Neigh | 0.25435 | 0.25435 | 0.25435 | 0.0 | 3.10 Comm | 0.11793 | 0.11793 | 0.11793 | 0.0 | 1.44 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.01 Other | | 0.4723 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 49 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 : 961010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961010 -311.89207 -311.89207 57.248018 -68.032275 71.977715 167.79861 -311.89207 0 961100 -311.89231 -311.89231 1.1473951 -5.3226032 7.0382871 1.7265015 -311.89231 0 961200 -311.89231 -311.89231 1.5118987 2.808091 -0.078540508 1.8061456 -311.89231 0 961300 -311.89231 -311.89231 0.28467643 0.77958036 -0.18005566 0.25450459 -311.89231 0 961400 -311.89231 -311.89231 0.60402016 1.0318396 -0.55100457 1.3312255 -311.89231 0 961500 -311.89231 -311.89231 0.20603578 0.21681918 0.12112468 0.28016348 -311.89231 0 961600 -311.89231 -311.89231 0.2021237 0.097403805 0.24527317 0.26369412 -311.89231 0 961700 -311.89231 -311.89231 0.15524493 -0.0098552175 0.2986542 0.17693581 -311.89231 0 961800 -311.89231 -311.89231 0.0037006704 0.038391719 -0.0057208822 -0.021568826 -311.89231 0 961900 -311.89231 -311.89231 2.1112693e-05 6.7402704e-05 -2.6162029e-05 2.2097405e-05 -311.89231 0 962000 -311.89231 -311.89231 2.3061793e-08 1.4735753e-07 2.9874303e-08 -1.0804646e-07 -311.89231 0 962100 -311.89231 -311.89231 -1.5655712e-08 -2.2231703e-08 -8.2116688e-09 -1.6523763e-08 -311.89231 0 962200 -311.89231 -311.89231 -7.5825922e-10 -2.2126791e-09 -1.971178e-09 1.9090794e-09 -311.89231 0 962271 -311.89231 -311.89231 -2.0216485e-09 -9.7251157e-09 7.8545098e-10 2.8747193e-09 -311.89231 0 Loop time of 21.2908 on 1 procs for 1261 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 = -311.892071264 -311.892309331 -311.892309331 Force two-norm initial, final = 0.244445 1.27764e-11 Force max component initial, final = 0.204226 1.18382e-11 Final line search alpha, max atom move = 1 1.18382e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 91.60 Neigh | 0.20463 | 0.20463 | 0.20463 | 0.0 | 0.96 Comm | 0.38957 | 0.38957 | 0.38957 | 0.0 | 1.83 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.023103 | 0.023103 | 0.023103 | 0.0 | 0.11 Other | | 1.17 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 962271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962271 -311.8906 -311.8906 -51.361751 -94.859563 -5.0903137 -54.135377 -311.8906 0 962300 -311.89063 -311.89063 1.6084231 1.0053952 3.6587518 0.16112228 -311.89063 0 962400 -311.89063 -311.89063 -0.38123983 -0.38185173 -0.14191465 -0.61995311 -311.89063 0 962500 -311.89063 -311.89063 0.36523086 0.90347565 0.029117998 0.16309893 -311.89063 0 962600 -311.89063 -311.89063 0.029900359 0.035949802 0.049320223 0.0044310508 -311.89063 0 962664 -311.89063 -311.89063 -0.030828661 -0.034820754 -0.028487608 -0.029177622 -311.89063 0 Loop time of 6.47467 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.890604962 -311.890628253 -311.890628253 Force two-norm initial, final = 0.133878 6.55696e-05 Force max component initial, final = 0.115464 4.2384e-05 Final line search alpha, max atom move = 1 4.2384e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9126 | 5.9126 | 5.9126 | 0.0 | 91.32 Neigh | 0.067513 | 0.067513 | 0.067513 | 0.0 | 1.04 Comm | 0.13866 | 0.13866 | 0.13866 | 0.0 | 2.14 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.01 Other | | 0.3549 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962664 -311.90938 -311.90938 -78.916819 -12.338049 -48.930071 -175.48234 -311.90938 0 962700 -311.90954 -311.90954 7.1514686 -10.534467 18.716558 13.272315 -311.90954 0 962800 -311.90955 -311.90955 -0.43019992 -2.2819599 0.56263122 0.42872893 -311.90955 0 962900 -311.90955 -311.90955 -0.88197055 -0.62877633 -2.2808197 0.26368436 -311.90955 0 963000 -311.90955 -311.90955 0.16401231 0.4053184 -0.11006575 0.19678429 -311.90955 0 963100 -311.90955 -311.90955 -0.0075018984 -0.015892991 -0.0029613263 -0.0036513782 -311.90955 0 963200 -311.90955 -311.90955 -0.001363102 -0.0017117829 0.0010943993 -0.0034719224 -311.90955 0 963300 -311.90955 -311.90955 -0.00051763858 -0.00012738923 -0.0010316824 -0.00039384408 -311.90955 0 963400 -311.90955 -311.90955 -5.6930852e-08 -2.2265754e-08 -3.0740626e-08 -1.1778618e-07 -311.90955 0 963500 -311.90955 -311.90955 -1.5813675e-08 -1.8778236e-08 -4.3915099e-09 -2.4271279e-08 -311.90955 0 963515 -311.90955 -311.90955 4.1379625e-09 6.1269321e-10 6.3962979e-09 5.4048966e-09 -311.90955 0 Loop time of 14.0234 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.909375131 -311.909552555 -311.909552555 Force two-norm initial, final = 0.22806 1.66126e-11 Force max component initial, final = 0.213583 7.78441e-12 Final line search alpha, max atom move = 1 7.78441e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.958 | 12.958 | 12.958 | 0.0 | 92.40 Neigh | 0.033848 | 0.033848 | 0.033848 | 0.0 | 0.24 Comm | 0.27675 | 0.27675 | 0.27675 | 0.0 | 1.97 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.022107 | 0.022107 | 0.022107 | 0.0 | 0.16 Other | | 0.7324 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 963515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963515 -311.94914 -311.94914 -80.721371 40.469976 -22.608418 -260.02567 -311.94914 0 963600 -311.94963 -311.94963 -1.4485222 -2.3193407 -2.9343521 0.90812627 -311.94963 0 963700 -311.94964 -311.94964 0.40879647 0.596159 -0.98093497 1.6111654 -311.94964 0 963800 -311.94964 -311.94964 -0.0035258601 -0.023513806 0.045918713 -0.032982487 -311.94964 0 963804 -311.94964 -311.94964 -0.0013887033 0.001775812 -0.016446034 0.010504112 -311.94964 0 Loop time of 5.01506 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.949144205 -311.949641026 -311.949641026 Force two-norm initial, final = 0.33473 3.64133e-05 Force max component initial, final = 0.316443 2.00124e-05 Final line search alpha, max atom move = 1 2.00124e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2029 | 4.2029 | 4.2029 | 0.0 | 83.81 Neigh | 0.27216 | 0.27216 | 0.27216 | 0.0 | 5.43 Comm | 0.14018 | 0.14018 | 0.14018 | 0.0 | 2.80 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Other | | 0.3991 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 56 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 : 963804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963804 -312.00919 -312.00919 -81.191379 105.40047 34.747464 -383.72207 -312.00919 0 963900 -312.01024 -312.01024 -14.696713 -4.1738748 -34.158385 -5.7578793 -312.01024 0 964000 -312.01027 -312.01027 1.1064051 0.57671832 2.7518056 -0.0093087602 -312.01027 0 964100 -312.01027 -312.01027 -0.92562135 -1.5021126 0.063484216 -1.3382357 -312.01027 0 964200 -312.01027 -312.01027 -0.18016338 0.030109498 -0.47470857 -0.095891073 -312.01027 0 964300 -312.01027 -312.01027 -0.10047541 -0.17661784 -0.014998479 -0.10980991 -312.01027 0 964400 -312.01027 -312.01027 -0.0064312781 0.0015248599 -0.010154569 -0.010664126 -312.01027 0 964479 -312.01027 -312.01027 0.00025775563 -0.00095065503 0.0019000163 -0.0001760944 -312.01027 0 Loop time of 11.6277 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.009189322 -312.010270887 -312.010270887 Force two-norm initial, final = 0.504491 3.51823e-06 Force max component initial, final = 0.466914 2.31164e-06 Final line search alpha, max atom move = 1 2.31164e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.245 | 10.245 | 10.245 | 0.0 | 88.11 Neigh | 0.51548 | 0.51548 | 0.51548 | 0.0 | 4.43 Comm | 0.29757 | 0.29757 | 0.29757 | 0.0 | 2.56 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.568 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964479 -312.08731 -312.08731 -103.87292 190.16247 25.775843 -527.55708 -312.08731 0 964500 -312.08891 -312.08891 27.161301 30.070401 -33.535461 84.948964 -312.08891 0 964600 -312.08923 -312.08923 -7.4828014 -24.218416 -4.9728429 6.7428543 -312.08923 0 964700 -312.08923 -312.08923 0.59238604 0.15122964 0.92219735 0.70373112 -312.08923 0 964800 -312.08923 -312.08923 0.030345504 -0.080557108 -0.011749953 0.18334357 -312.08923 0 964900 -312.08923 -312.08923 -0.011098631 -0.003157831 -0.019440613 -0.010697449 -312.08923 0 964937 -312.08923 -312.08923 0.00047030139 0.0047764055 0.0076280384 -0.01099354 -312.08923 0 Loop time of 7.83772 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.087313601 -312.089231823 -312.089231823 Force two-norm initial, final = 0.705096 1.74787e-05 Force max component initial, final = 0.641837 1.33761e-05 Final line search alpha, max atom move = 1 1.33761e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8626 | 6.8626 | 6.8626 | 0.0 | 87.56 Neigh | 0.26191 | 0.26191 | 0.26191 | 0.0 | 3.34 Comm | 0.22341 | 0.22341 | 0.22341 | 0.0 | 2.85 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.01 Other | | 0.4886 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 964937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964937 -312.18134 -312.18134 -122.28204 226.29995 38.516246 -631.6623 -312.18134 0 965000 -312.18408 -312.18408 27.77233 37.130897 34.569128 11.616964 -312.18408 0 965100 -312.18416 -312.18416 -0.43893551 0.35082231 -2.6123352 0.94470634 -312.18416 0 965200 -312.18416 -312.18416 -1.3351136 -1.7205629 -0.75860549 -1.5261724 -312.18416 0 965300 -312.18416 -312.18416 0.8035841 1.7517666 0.56833967 0.090646066 -312.18416 0 965400 -312.18416 -312.18416 0.078344411 0.082477879 0.0029125558 0.1496428 -312.18416 0 965500 -312.18416 -312.18416 0.0078983813 0.0097771472 -0.0016297601 0.015547757 -312.18416 0 965600 -312.18416 -312.18416 0.00086244657 0.00080496165 1.7428368e-05 0.0017649497 -312.18416 0 965700 -312.18416 -312.18416 4.7119505e-08 -1.6218248e-05 -5.9111843e-06 2.2270791e-05 -312.18416 0 965728 -312.18416 -312.18416 -1.4280244e-07 -1.2730127e-07 -1.1853475e-07 -1.825713e-07 -312.18416 0 Loop time of 13.4591 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.181341761 -312.184159637 -312.184159637 Force two-norm initial, final = 0.844419 3.645e-10 Force max component initial, final = 0.768346 2.22103e-10 Final line search alpha, max atom move = 1 2.22103e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12 | 12 | 12 | 0.0 | 89.16 Neigh | 0.41088 | 0.41088 | 0.41088 | 0.0 | 3.05 Comm | 0.27555 | 0.27555 | 0.27555 | 0.0 | 2.05 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 0.01 Other | | 0.7704 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965728 -312.28933 -312.28933 -164.74521 225.51489 6.116212 -725.86673 -312.28933 0 965800 -312.29319 -312.29319 16.157103 20.829529 19.004935 8.636845 -312.29319 0 965900 -312.29332 -312.29332 0.54686645 1.0287669 -2.6930553 3.3048878 -312.29332 0 966000 -312.29332 -312.29332 -0.21176492 -0.89809558 -2.5469024 2.8097032 -312.29332 0 966100 -312.29332 -312.29332 1.3070505 0.9764358 1.635932 1.3087838 -312.29332 0 966200 -312.29332 -312.29332 0.24121596 0.7364862 -0.036868295 0.024029979 -312.29332 0 966300 -312.29332 -312.29332 0.031575347 0.034986401 0.014240384 0.045499257 -312.29332 0 966400 -312.29332 -312.29332 0.010099126 0.02075206 0.02070351 -0.011158192 -312.29332 0 966500 -312.29332 -312.29332 -3.8005512e-05 -0.0041847032 0.0022736553 0.0017970314 -312.29332 0 966528 -312.29332 -312.29332 -1.9541615e-05 1.755294e-05 2.7350046e-05 -0.00010352783 -312.29332 0 Loop time of 13.6585 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.289328312 -312.29332034 -312.29332034 Force two-norm initial, final = 0.956355 1.52008e-07 Force max component initial, final = 0.882736 1.25915e-07 Final line search alpha, max atom move = 1 1.25915e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.272 | 12.272 | 12.272 | 0.0 | 89.85 Neigh | 0.40464 | 0.40464 | 0.40464 | 0.0 | 2.96 Comm | 0.16478 | 0.16478 | 0.16478 | 0.0 | 1.21 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.01 Other | | 0.815 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966528 -312.40945 -312.40945 -164.16865 261.06661 64.618851 -818.19142 -312.40945 0 966600 -312.41442 -312.41442 -32.279725 -38.611182 0.82583679 -59.053828 -312.41442 0 966700 -312.41459 -312.41459 -7.0937495 0.25042298 -6.7336917 -14.79798 -312.41459 0 966800 -312.4146 -312.4146 -0.44580757 -0.75615911 0.12589122 -0.70715482 -312.4146 0 966900 -312.4146 -312.4146 0.029239648 -0.010934081 -0.0062326282 0.10488565 -312.4146 0 967000 -312.4146 -312.4146 -0.029797335 -0.029351097 0.077024091 -0.137065 -312.4146 0 967100 -312.4146 -312.4146 -0.001751282 -0.00050979109 -0.010615736 0.0058716811 -312.4146 0 967107 -312.4146 -312.4146 -0.0009353735 -0.0013387041 -0.00081760229 -0.00064981414 -312.4146 0 Loop time of 10.0639 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.409449833 -312.414599655 -312.414599655 Force two-norm initial, final = 1.08056 2.60172e-06 Force max component initial, final = 0.994689 1.62646e-06 Final line search alpha, max atom move = 1 1.62646e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6403 | 8.6403 | 8.6403 | 0.0 | 85.85 Neigh | 0.52793 | 0.52793 | 0.52793 | 0.0 | 5.25 Comm | 0.24446 | 0.24446 | 0.24446 | 0.0 | 2.43 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.6499 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 109 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 : 967107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967107 -312.53843 -312.53843 -158.98733 257.7712 90.202077 -824.93527 -312.53843 0 967200 -312.54369 -312.54369 -16.434609 -46.314212 11.540313 -14.529928 -312.54369 0 967300 -312.54376 -312.54376 1.9554132 3.2172088 0.051760025 2.5972709 -312.54376 0 967400 -312.54377 -312.54377 0.13572534 -0.0066310303 0.70619441 -0.29238735 -312.54377 0 967500 -312.54377 -312.54377 -0.42298651 0.24904897 -1.0012437 -0.51676477 -312.54377 0 967600 -312.54377 -312.54377 0.0095000717 -0.014191176 0.0232052 0.01948619 -312.54377 0 967700 -312.54377 -312.54377 0.0003427161 0.00069128641 0.00030818507 2.8676834e-05 -312.54377 0 967707 -312.54377 -312.54377 -0.00010347897 -0.00057360312 0.0009447639 -0.00068159769 -312.54377 0 Loop time of 10.3816 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.538425754 -312.543765911 -312.543765911 Force two-norm initial, final = 1.09346 1.66305e-06 Force max component initial, final = 1.0025 1.14784e-06 Final line search alpha, max atom move = 1 1.14784e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.255 | 9.255 | 9.255 | 0.0 | 89.15 Neigh | 0.406 | 0.406 | 0.406 | 0.0 | 3.91 Comm | 0.13919 | 0.13919 | 0.13919 | 0.0 | 1.34 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.01 Other | | 0.58 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 967707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967707 -312.66976 -312.66976 -133.03101 241.83748 155.47095 -796.40146 -312.66976 0 967800 -312.67482 -312.67482 16.623256 45.319857 19.742873 -15.192963 -312.67482 0 967900 -312.67496 -312.67496 -0.38886993 4.5634401 -3.1914774 -2.5385724 -312.67496 0 968000 -312.67496 -312.67496 3.0334038 3.8581722 -0.30272479 5.5447639 -312.67496 0 968100 -312.67496 -312.67496 0.034591173 0.16436386 -0.013036694 -0.047553643 -312.67496 0 968200 -312.67496 -312.67496 0.14249503 0.15418607 0.08791653 0.18538249 -312.67496 0 968300 -312.67496 -312.67496 0.0078426379 0.005250971 -0.0037356039 0.022012546 -312.67496 0 968348 -312.67496 -312.67496 -0.00080868078 -0.0015934332 -0.00085151818 1.890908e-05 -312.67496 0 Loop time of 11.2007 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.66976461 -312.674958636 -312.674958636 Force two-norm initial, final = 1.06744 2.29001e-06 Force max component initial, final = 0.967524 1.93491e-06 Final line search alpha, max atom move = 1 1.93491e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7627 | 9.7627 | 9.7627 | 0.0 | 87.16 Neigh | 0.64671 | 0.64671 | 0.64671 | 0.0 | 5.77 Comm | 0.26042 | 0.26042 | 0.26042 | 0.0 | 2.33 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.01 Other | | 0.5294 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 968348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968348 -312.79665 -312.79665 -125.45222 196.05814 185.59821 -758.01302 -312.79665 0 968400 -312.80139 -312.80139 -2.0670576 0.91863123 50.722041 -57.841845 -312.80139 0 968500 -312.80167 -312.80167 1.6916041 2.2127432 -2.2669689 5.129038 -312.80167 0 968600 -312.80168 -312.80168 -0.78673508 0.3680939 -2.1360844 -0.59221469 -312.80168 0 968700 -312.80168 -312.80168 0.15398859 0.2586016 0.26892432 -0.065560163 -312.80168 0 968800 -312.80168 -312.80168 0.15512996 0.17102153 -0.37686584 0.67123419 -312.80168 0 968900 -312.80168 -312.80168 0.05469626 0.12362243 0.038162994 0.0023033525 -312.80168 0 969000 -312.80168 -312.80168 0.0010626986 0.0058961613 0.0051972033 -0.0079052686 -312.80168 0 969100 -312.80168 -312.80168 0.0071089728 0.017945421 0.011185857 -0.0078043591 -312.80168 0 969200 -312.80168 -312.80168 1.3859749e-09 -1.3253366e-05 -9.021424e-06 2.2278948e-05 -312.80168 0 969243 -312.80168 -312.80168 -1.2093583e-07 -1.5189463e-08 -2.1083907e-07 -1.3677895e-07 -312.80168 0 Loop time of 15.4703 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.796648859 -312.801678466 -312.801678466 Force two-norm initial, final = 1.01539 5.42775e-10 Force max component initial, final = 0.920674 2.56003e-10 Final line search alpha, max atom move = 1 2.56003e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.603 | 13.603 | 13.603 | 0.0 | 87.93 Neigh | 0.74796 | 0.74796 | 0.74796 | 0.0 | 4.83 Comm | 0.29023 | 0.29023 | 0.29023 | 0.0 | 1.88 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0018907 | 0.0018907 | 0.0018907 | 0.0 | 0.01 Other | | 0.8266 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969243 -312.91321 -312.91321 -151.00369 103.14693 191.49907 -747.65707 -312.91321 0 969300 -312.91796 -312.91796 -15.713124 16.727757 -27.052288 -36.814842 -312.91796 0 969400 -312.91833 -312.91833 -20.152847 -17.576143 -29.398299 -13.484099 -312.91833 0 969500 -312.91833 -312.91833 -1.9696657 -2.8987687 -1.5164724 -1.493756 -312.91833 0 969600 -312.91834 -312.91834 0.0063602812 0.019337764 0.03515433 -0.03541125 -312.91834 0 969700 -312.91834 -312.91834 -0.021279664 -0.025639751 -0.021365878 -0.016833361 -312.91834 0 969800 -312.91834 -312.91834 -6.4206647e-05 -4.4685026e-05 4.0665524e-05 -0.00018860044 -312.91834 0 969885 -312.91834 -312.91834 3.4899182e-06 2.0086112e-05 1.3210441e-05 -2.2826799e-05 -312.91834 0 Loop time of 11.1522 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.913213502 -312.918335274 -312.918335274 Force two-norm initial, final = 0.97936 4.11234e-08 Force max component initial, final = 0.907838 2.77246e-08 Final line search alpha, max atom move = 1 2.77246e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7361 | 9.7361 | 9.7361 | 0.0 | 87.30 Neigh | 0.49249 | 0.49249 | 0.49249 | 0.0 | 4.42 Comm | 0.29691 | 0.29691 | 0.29691 | 0.0 | 2.66 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.01 Other | | 0.6249 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969885 -313.01518 -313.01518 -159.00795 -14.67188 182.61456 -644.96653 -313.01518 0 969900 -313.01765 -313.01765 -19.090145 128.21168 -88.244252 -97.237858 -313.01765 0 970000 -313.01882 -313.01882 9.7706985 5.499023 22.331073 1.4819993 -313.01882 0 970100 -313.01888 -313.01888 -1.167112 0.26651332 -0.68858335 -3.079266 -313.01888 0 970200 -313.01888 -313.01888 -0.6193407 0.64433736 -0.5752027 -1.9271568 -313.01888 0 970300 -313.01888 -313.01888 0.096655432 -0.075431739 0.21473605 0.15066199 -313.01888 0 970400 -313.01888 -313.01888 -0.064865 -0.082003154 -0.037442706 -0.07514914 -313.01888 0 970455 -313.01888 -313.01888 0.0096066742 0.015476696 0.0093418338 0.0040014926 -313.01888 0 Loop time of 10.1273 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.015175376 -313.018884355 -313.018884355 Force two-norm initial, final = 0.844157 2.3159e-05 Force max component initial, final = 0.782877 1.87787e-05 Final line search alpha, max atom move = 1 1.87787e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6222 | 8.6222 | 8.6222 | 0.0 | 85.14 Neigh | 0.65354 | 0.65354 | 0.65354 | 0.0 | 6.45 Comm | 0.28264 | 0.28264 | 0.28264 | 0.0 | 2.79 Output | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.20 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.01 Other | | 0.5469 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970455 -313.09621 -313.09621 -108.82783 -83.776541 240.06944 -482.7764 -313.09621 0 970500 -313.09806 -313.09806 7.8140147 -18.948076 34.311137 8.0789831 -313.09806 0 970600 -313.09823 -313.09823 -9.8194881 -8.6236648 -11.509707 -9.3250925 -313.09823 0 970700 -313.09824 -313.09824 1.1738531 3.9734791 -0.24437685 -0.20754294 -313.09824 0 970800 -313.09824 -313.09824 1.9286428 0.6445358 3.0960753 2.0453173 -313.09824 0 970900 -313.09824 -313.09824 -0.16613212 -0.039432326 -0.24363115 -0.21533289 -313.09824 0 971000 -313.09824 -313.09824 -0.08304291 -0.2992007 -0.078659315 0.12873129 -313.09824 0 971100 -313.09824 -313.09824 -0.093996824 0.068220056 -0.12144119 -0.22876934 -313.09824 0 971200 -313.09824 -313.09824 -0.013283073 -0.041929349 -0.002665342 0.0047454726 -313.09824 0 971275 -313.09824 -313.09824 0.0005051115 -5.1346986e-05 0.0011814056 0.00038527587 -313.09824 0 Loop time of 14.0903 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.096206394 -313.098242919 -313.098242919 Force two-norm initial, final = 0.684544 1.52542e-06 Force max component initial, final = 0.585807 1.43301e-06 Final line search alpha, max atom move = 1 1.43301e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.604 | 12.604 | 12.604 | 0.0 | 89.45 Neigh | 0.4823 | 0.4823 | 0.4823 | 0.0 | 3.42 Comm | 0.24537 | 0.24537 | 0.24537 | 0.0 | 1.74 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.01 Other | | 0.7569 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 971275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971275 -313.14909 -313.14909 -129.40563 -175.6107 230.73896 -443.34517 -313.14909 0 971300 -313.15017 -313.15017 30.382988 46.332375 16.053041 28.763548 -313.15017 0 971400 -313.15036 -313.15036 -0.98002504 -2.8754162 -0.09325961 0.028600679 -313.15036 0 971500 -313.15037 -313.15037 -1.280983 4.0523012 -3.9874992 -3.9077511 -313.15037 0 971600 -313.15037 -313.15037 -0.40747094 -0.67450486 -0.25320038 -0.29470759 -313.15037 0 971700 -313.15037 -313.15037 0.05261604 0.040509704 -0.021011731 0.13835015 -313.15037 0 971800 -313.15037 -313.15037 -0.12250795 -0.069037284 -0.053180458 -0.2453061 -313.15037 0 971900 -313.15037 -313.15037 -0.12783209 -0.084781296 -0.061203586 -0.23751139 -313.15037 0 972000 -313.15037 -313.15037 0.013581481 0.0091131268 0.0069612254 0.024670091 -313.15037 0 972079 -313.15037 -313.15037 0.011674081 0.0036884565 0.0028774064 0.028456379 -313.15037 0 Loop time of 13.5181 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.149086983 -313.150367383 -313.150367383 Force two-norm initial, final = 0.654103 4.02321e-05 Force max component initial, final = 0.537877 3.45279e-05 Final line search alpha, max atom move = 1 3.45279e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.178 | 12.178 | 12.178 | 0.0 | 90.09 Neigh | 0.26473 | 0.26473 | 0.26473 | 0.0 | 1.96 Comm | 0.3008 | 0.3008 | 0.3008 | 0.0 | 2.23 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.001801 | 0.001801 | 0.001801 | 0.0 | 0.01 Other | | 0.7726 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 52 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 : 972079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972079 -313.17429 -313.17429 -109.99108 -297.23475 181.03942 -213.77791 -313.17429 0 972100 -313.1746 -313.1746 0.36312934 17.859539 13.711975 -30.482126 -313.1746 0 972200 -313.17467 -313.17467 -2.7030449 2.7304492 -6.5715935 -4.2679904 -313.17467 0 972300 -313.17467 -313.17467 -0.61178445 0.16504498 -1.9786951 -0.021703214 -313.17467 0 972400 -313.17467 -313.17467 0.34867169 0.32573516 -0.11999362 0.84027354 -313.17467 0 972500 -313.17467 -313.17467 -0.065591795 -0.22477592 -0.26848976 0.2964903 -313.17467 0 972600 -313.17467 -313.17467 0.059439702 -0.044571467 0.15554089 0.06734968 -313.17467 0 972700 -313.17467 -313.17467 0.0022675107 0.0056727425 0.0056928453 -0.0045630556 -313.17467 0 972800 -313.17467 -313.17467 -2.6142743e-06 -3.747328e-06 2.5087567e-06 -6.6042515e-06 -313.17467 0 972871 -313.17467 -313.17467 -1.0671227e-06 -1.0664953e-06 -1.0144735e-06 -1.1203994e-06 -313.17467 0 Loop time of 13.4704 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.174290697 -313.17467365 -313.17467365 Force two-norm initial, final = 0.499406 2.41314e-09 Force max component initial, final = 0.360549 1.35903e-09 Final line search alpha, max atom move = 1 1.35903e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 90.53 Neigh | 0.36138 | 0.36138 | 0.36138 | 0.0 | 2.68 Comm | 0.37118 | 0.37118 | 0.37118 | 0.0 | 2.76 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.16 Other | | 0.5206 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 972871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972871 -313.17365 -313.17365 -53.134275 -365.63492 235.45021 -29.218114 -313.17365 0 972900 -313.17379 -313.17379 0.87549721 -1.481336 2.7797253 1.3281023 -313.17379 0 973000 -313.1738 -313.1738 0.62211427 1.5078899 -1.009056 1.3675089 -313.1738 0 973100 -313.1738 -313.1738 -0.011103175 -0.61236578 0.33031787 0.24873838 -313.1738 0 973200 -313.1738 -313.1738 -0.96697056 -1.7018813 -0.90658579 -0.29244456 -313.1738 0 973300 -313.1738 -313.1738 -0.3965015 -0.56299277 -0.16356079 -0.46295093 -313.1738 0 973400 -313.1738 -313.1738 -0.27539652 -0.19065242 0.061715965 -0.69725309 -313.1738 0 973500 -313.1738 -313.1738 -0.0011346252 0.011605397 -0.035523023 0.020513751 -313.1738 0 973592 -313.1738 -313.1738 0.025480334 0.04895541 0.04209476 -0.014609168 -313.1738 0 Loop time of 11.9895 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.173646384 -313.173799725 -313.173799725 Force two-norm initial, final = 0.529032 8.26666e-05 Force max component initial, final = 0.443454 5.93906e-05 Final line search alpha, max atom move = 1 5.93906e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.979 | 10.979 | 10.979 | 0.0 | 91.58 Neigh | 0.034193 | 0.034193 | 0.034193 | 0.0 | 0.29 Comm | 0.24953 | 0.24953 | 0.24953 | 0.0 | 2.08 Output | 0.020583 | 0.020583 | 0.020583 | 0.0 | 0.17 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 0.7041 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 973592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973592 -313.15085 -313.15085 42.026025 -331.74455 316.91846 140.90416 -313.15085 0 973600 -313.15111 -313.15111 34.357548 10.480733 100.77188 -8.1799723 -313.15111 0 973700 -313.15115 -313.15115 3.051406 1.4710384 2.4638549 5.2193247 -313.15115 0 973800 -313.15116 -313.15116 0.99794213 -0.28526573 0.74858172 2.5305104 -313.15116 0 973900 -313.15116 -313.15116 -0.56392359 -0.37624642 -0.2849048 -1.0306196 -313.15116 0 974000 -313.15116 -313.15116 -0.0082112485 -0.030511882 0.096174538 -0.090296401 -313.15116 0 974100 -313.15116 -313.15116 0.024233953 0.031320699 0.014188984 0.027192177 -313.15116 0 974200 -313.15116 -313.15116 -0.002908481 0.0090408002 -0.0080516438 -0.0097145994 -313.15116 0 974300 -313.15116 -313.15116 0.00035816499 0.00090444378 0.00074269752 -0.00057264634 -313.15116 0 974400 -313.15116 -313.15116 1.0816355e-07 5.6656347e-07 1.5296206e-07 -3.9503489e-07 -313.15116 0 974418 -313.15116 -313.15116 -2.6145621e-09 1.3270803e-08 -7.8216593e-09 -1.329283e-08 -313.15116 0 Loop time of 13.7309 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.150853012 -313.15115708 -313.15115708 Force two-norm initial, final = 0.584396 9.35064e-11 Force max component initial, final = 0.402322 2.09308e-11 Final line search alpha, max atom move = 1 2.09308e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.715 | 12.715 | 12.715 | 0.0 | 92.60 Neigh | 0.054593 | 0.054593 | 0.054593 | 0.0 | 0.40 Comm | 0.28724 | 0.28724 | 0.28724 | 0.0 | 2.09 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.01 Other | | 0.6721 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974418 -313.11394 -313.11394 86.316671 -304.32738 303.81809 259.4593 -313.11394 0 974500 -313.11455 -313.11455 15.028806 27.261418 4.5382879 13.286713 -313.11455 0 974600 -313.11456 -313.11456 -0.95242189 -0.29519984 -3.1760146 0.61394873 -313.11456 0 974700 -313.11456 -313.11456 0.0020796864 -0.0054190031 -0.016587776 0.028245838 -313.11456 0 974741 -313.11456 -313.11456 0.036878628 0.024153721 0.046529106 0.039953057 -313.11456 0 Loop time of 5.53846 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.113940481 -313.114556062 -313.114556062 Force two-norm initial, final = 0.615127 8.33813e-05 Force max component initial, final = 0.369093 5.64223e-05 Final line search alpha, max atom move = 1 5.64223e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9557 | 4.9557 | 4.9557 | 0.0 | 89.48 Neigh | 0.14952 | 0.14952 | 0.14952 | 0.0 | 2.70 Comm | 0.17372 | 0.17372 | 0.17372 | 0.0 | 3.14 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.01 Other | | 0.2587 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974741 -313.07071 -313.07071 161.18512 -230.23303 280.80816 432.98024 -313.07071 0 974800 -313.07175 -313.07175 0.92461347 6.9218516 -13.223388 9.0753768 -313.07175 0 974900 -313.0718 -313.0718 -1.9414668 -4.184878 -0.64071828 -0.99880411 -313.0718 0 975000 -313.07181 -313.07181 -0.15237185 -0.44920021 1.6475989 -1.6555143 -313.07181 0 975100 -313.07181 -313.07181 0.10927588 -0.27128784 1.0475552 -0.44843971 -313.07181 0 975200 -313.07181 -313.07181 0.011605345 0.01723983 0.0093280183 0.0082481874 -313.07181 0 975277 -313.07181 -313.07181 -2.7585326e-05 1.145166e-05 0.00012993188 -0.00022413952 -313.07181 0 Loop time of 9.31671 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.07070921 -313.071808093 -313.071808093 Force two-norm initial, final = 0.694087 3.66133e-07 Force max component initial, final = 0.525185 2.71858e-07 Final line search alpha, max atom move = 1 2.71858e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.206 | 8.206 | 8.206 | 0.0 | 88.08 Neigh | 0.34328 | 0.34328 | 0.34328 | 0.0 | 3.68 Comm | 0.22465 | 0.22465 | 0.22465 | 0.0 | 2.41 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.01 Other | | 0.5414 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 975277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975277 -313.02876 -313.02876 64.674368 -313.39226 231.99644 275.41892 -313.02876 0 975300 -313.0294 -313.0294 6.0306086 16.901972 -25.042794 26.232647 -313.0294 0 975400 -313.02948 -313.02948 0.97915776 3.3108689 -1.2964381 0.92304251 -313.02948 0 975500 -313.02949 -313.02949 -0.85119489 -2.4912978 -1.4443289 1.382042 -313.02949 0 975600 -313.02949 -313.02949 -0.15241942 -0.86858121 1.4967487 -1.0854257 -313.02949 0 975700 -313.02949 -313.02949 -0.00036855079 -0.0090910566 -0.0030122358 0.01099764 -313.02949 0 975800 -313.02949 -313.02949 0.00016392474 0.00017080537 0.0001497602 0.00017120866 -313.02949 0 975900 -313.02949 -313.02949 -2.4698521e-07 5.6162064e-07 -2.0654081e-07 -1.0960355e-06 -313.02949 0 975911 -313.02949 -313.02949 -2.5535493e-06 -1.4258284e-05 -6.0015618e-06 1.2599198e-05 -313.02949 0 Loop time of 10.7574 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02876294 -313.029488362 -313.029488362 Force two-norm initial, final = 0.587885 2.44604e-08 Force max component initial, final = 0.380212 1.7305e-08 Final line search alpha, max atom move = 1 1.7305e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6459 | 9.6459 | 9.6459 | 0.0 | 89.67 Neigh | 0.38642 | 0.38642 | 0.38642 | 0.0 | 3.59 Comm | 0.17871 | 0.17871 | 0.17871 | 0.0 | 1.66 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.5447 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 975911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975911 -312.99179 -312.99179 97.689905 -305.83337 189.52323 409.37986 -312.99179 0 976000 -312.99262 -312.99262 0.81398344 -19.892695 -3.294346 25.628992 -312.99262 0 976100 -312.99264 -312.99264 0.55341269 -0.036596864 1.6821342 0.014700696 -312.99264 0 976200 -312.99264 -312.99264 0.16300769 0.6753575 -0.27923803 0.092903597 -312.99264 0 976300 -312.99264 -312.99264 -0.60806831 -0.47538277 -0.4884562 -0.86036596 -312.99264 0 976400 -312.99264 -312.99264 -0.00030048212 0.0026120179 0.0071432964 -0.010656761 -312.99264 0 976444 -312.99264 -312.99264 0.0014338179 0.0011321173 0.0013552999 0.0018140366 -312.99264 0 Loop time of 9.3512 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.991793779 -312.992642639 -312.992642639 Force two-norm initial, final = 0.668083 3.08912e-06 Force max component initial, final = 0.49671 2.20073e-06 Final line search alpha, max atom move = 1 2.20073e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0554 | 8.0554 | 8.0554 | 0.0 | 86.14 Neigh | 0.42972 | 0.42972 | 0.42972 | 0.0 | 4.60 Comm | 0.34777 | 0.34777 | 0.34777 | 0.0 | 3.72 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.01 Other | | 0.5169 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 102 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 : 976444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976444 -312.96333 -312.96333 74.33346 -198.67766 135.07591 286.60213 -312.96333 0 976500 -312.96381 -312.96381 -4.4511058 1.0704533 -7.5675585 -6.8562121 -312.96381 0 976600 -312.96383 -312.96383 1.5348156 1.1122482 1.7822045 1.7099941 -312.96383 0 976700 -312.96383 -312.96383 -2.3474556 -1.2005519 -1.6908633 -4.1509516 -312.96383 0 976800 -312.96383 -312.96383 -0.011849454 -0.12557246 0.039845778 0.050178321 -312.96383 0 976900 -312.96383 -312.96383 0.05443888 0.05830999 0.053909089 0.051097561 -312.96383 0 976973 -312.96383 -312.96383 0.0020294401 0.0046691787 0.0026050483 -0.0011859067 -312.96383 0 Loop time of 8.95445 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.963331572 -312.963833468 -312.963833468 Force two-norm initial, final = 0.460024 6.70479e-06 Force max component initial, final = 0.347787 5.66757e-06 Final line search alpha, max atom move = 1 5.66757e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1476 | 8.1476 | 8.1476 | 0.0 | 90.99 Neigh | 0.19859 | 0.19859 | 0.19859 | 0.0 | 2.22 Comm | 0.13197 | 0.13197 | 0.13197 | 0.0 | 1.47 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.01 Other | | 0.4749 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 976973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976973 -312.9452 -312.9452 21.483113 -132.97792 80.705089 116.72217 -312.9452 0 977000 -312.94533 -312.94533 -1.2556657 -3.3520639 -7.0498682 6.6349351 -312.94533 0 977100 -312.94534 -312.94534 -0.11278408 -0.17949236 0.14456642 -0.30342631 -312.94534 0 977200 -312.94534 -312.94534 -0.097290823 -0.28747801 -0.078782864 0.074388403 -312.94534 0 977300 -312.94534 -312.94534 -0.020530736 -0.007070975 -0.015329213 -0.039192019 -312.94534 0 977400 -312.94534 -312.94534 0.00090774485 0.0011091183 0.00087210383 0.00074201245 -312.94534 0 977419 -312.94534 -312.94534 9.4671514e-06 2.6495776e-05 1.6399768e-05 -1.4494091e-05 -312.94534 0 Loop time of 7.49753 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.945202298 -312.945338504 -312.945338504 Force two-norm initial, final = 0.240413 2.00456e-07 Force max component initial, final = 0.161383 4.21345e-08 Final line search alpha, max atom move = 1 4.21345e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7883 | 6.7883 | 6.7883 | 0.0 | 90.54 Neigh | 0.083612 | 0.083612 | 0.083612 | 0.0 | 1.12 Comm | 0.17116 | 0.17116 | 0.17116 | 0.0 | 2.28 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.01 Other | | 0.4533 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977419 -312.93873 -312.93873 61.176567 -8.6184088 47.424419 144.72369 -312.93873 0 977500 -312.93881 -312.93881 1.8757544 -0.92635988 3.0430188 3.5106042 -312.93881 0 977600 -312.93882 -312.93882 0.66167886 -0.42922148 -0.52751312 2.9417712 -312.93882 0 977700 -312.93882 -312.93882 0.8801739 1.3803139 1.4765027 -0.2162949 -312.93882 0 977800 -312.93882 -312.93882 -0.0037658182 0.019805646 -0.02173121 -0.0093718901 -312.93882 0 977900 -312.93882 -312.93882 0.0022980606 0.001940568 0.0025636015 0.0023900122 -312.93882 0 978000 -312.93882 -312.93882 -1.361752e-05 -4.5282344e-05 1.3343108e-05 -8.9133225e-06 -312.93882 0 978100 -312.93882 -312.93882 2.6793076e-08 -2.2093304e-08 1.4127819e-07 -3.8805662e-08 -312.93882 0 978200 -312.93882 -312.93882 9.3163864e-10 5.055791e-09 7.369658e-09 -9.6305331e-09 -312.93882 0 978254 -312.93882 -312.93882 -1.354297e-09 -1.5223851e-09 -2.8570112e-10 -2.2548048e-09 -312.93882 0 Loop time of 13.8947 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.938730561 -312.938817098 -312.938817098 Force two-norm initial, final = 0.186646 4.90794e-12 Force max component initial, final = 0.175644 2.73654e-12 Final line search alpha, max atom move = 1 2.73654e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.79 | 12.79 | 12.79 | 0.0 | 92.05 Neigh | 0.14743 | 0.14743 | 0.14743 | 0.0 | 1.06 Comm | 0.21603 | 0.21603 | 0.21603 | 0.0 | 1.55 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.01 Other | | 0.7391 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 978254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978254 -312.94604 -312.94604 -10.385502 -2.1608338 -17.585604 -11.410068 -312.94604 0 978300 -312.94606 -312.94606 1.0444053 1.1347223 0.90777613 1.0907174 -312.94606 0 978400 -312.94606 -312.94606 0.033062946 0.026540872 1.6937226 -1.6210747 -312.94606 0 978500 -312.94606 -312.94606 0.23261368 0.26660602 0.27002955 0.16120548 -312.94606 0 978600 -312.94606 -312.94606 0.074964016 0.16503807 0.051073415 0.0087805647 -312.94606 0 978700 -312.94606 -312.94606 0.0030768064 0.0022269674 0.0018217784 0.0051816736 -312.94606 0 978798 -312.94606 -312.94606 2.191202e-05 1.6309588e-05 1.9160732e-05 3.0265739e-05 -312.94606 0 Loop time of 8.95032 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.94604131 -312.946064262 -312.946064262 Force two-norm initial, final = 0.0313057 1.191e-07 Force max component initial, final = 0.0213445 3.67346e-08 Final line search alpha, max atom move = 1 3.67346e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0589 | 8.0589 | 8.0589 | 0.0 | 90.04 Neigh | 0.067849 | 0.067849 | 0.067849 | 0.0 | 0.76 Comm | 0.24792 | 0.24792 | 0.24792 | 0.0 | 2.77 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.017504 | 0.017504 | 0.017504 | 0.0 | 0.20 Other | | 0.5579 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978798 -312.96573 -312.96573 -25.626646 77.539597 -72.397491 -82.022045 -312.96573 0 978800 -312.96575 -312.96575 -17.336253 -30.959383 -13.00829 -8.0410874 -312.96575 0 978900 -312.96587 -312.96587 2.4074216 1.8452703 1.3416494 4.0353451 -312.96587 0 979000 -312.96587 -312.96587 -1.6764611 -1.9072088 -1.5557241 -1.5664504 -312.96587 0 979100 -312.96588 -312.96588 0.23837374 -0.078343412 0.0015865246 0.79187811 -312.96588 0 979200 -312.96588 -312.96588 0.0015097553 -0.014504749 0.0110459 0.0079881148 -312.96588 0 979300 -312.96588 -312.96588 8.5871185e-05 -1.248463e-05 0.0001945324 7.556578e-05 -312.96588 0 979400 -312.96588 -312.96588 1.9124275e-07 9.2079244e-07 1.716846e-06 -2.0639102e-06 -312.96588 0 979449 -312.96588 -312.96588 -9.7736903e-07 -4.9389999e-07 -1.2963843e-06 -1.1418228e-06 -312.96588 0 Loop time of 10.8605 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 = -312.965734057 -312.965875414 -312.965875414 Force two-norm initial, final = 0.168299 2.6435e-09 Force max component initial, final = 0.0995527 1.57349e-09 Final line search alpha, max atom move = 1 1.57349e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7752 | 9.7752 | 9.7752 | 0.0 | 90.01 Neigh | 0.19228 | 0.19228 | 0.19228 | 0.0 | 1.77 Comm | 0.22681 | 0.22681 | 0.22681 | 0.0 | 2.09 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.01 Other | | 0.6646 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979449 -312.99636 -312.99636 -65.670716 155.47229 -135.25157 -217.23287 -312.99636 0 979500 -312.99669 -312.99669 9.2899631 24.976844 -1.6819296 4.5749746 -312.99669 0 979600 -312.99671 -312.99671 0.56443092 0.63257393 0.59311832 0.46760051 -312.99671 0 979700 -312.99671 -312.99671 -0.064079332 -0.066670376 -0.086211998 -0.039355624 -312.99671 0 979800 -312.99671 -312.99671 0.026003801 0.004435794 0.034751998 0.038823612 -312.99671 0 979900 -312.99671 -312.99671 0.00024804618 0.00056311903 0.00051721991 -0.00033620039 -312.99671 0 980000 -312.99671 -312.99671 1.0934224e-05 5.0903948e-06 6.1332846e-06 2.1578993e-05 -312.99671 0 980100 -312.99671 -312.99671 2.5821319e-09 4.1988444e-09 -9.6506153e-10 4.5126128e-09 -312.99671 0 980151 -312.99671 -312.99671 1.6025638e-09 6.0795063e-10 2.6228591e-09 1.5768816e-09 -312.99671 0 Loop time of 11.8634 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.996358159 -312.996713238 -312.996713238 Force two-norm initial, final = 0.369859 4.12095e-12 Force max component initial, final = 0.263653 3.18336e-12 Final line search alpha, max atom move = 1 3.18336e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.727 | 10.727 | 10.727 | 0.0 | 90.42 Neigh | 0.32782 | 0.32782 | 0.32782 | 0.0 | 2.76 Comm | 0.23093 | 0.23093 | 0.23093 | 0.0 | 1.95 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.021921 | 0.021921 | 0.021921 | 0.0 | 0.18 Other | | 0.5556 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 54 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 : 980151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980151 -313.03549 -313.03549 -75.670212 227.78002 -186.1932 -268.59746 -313.03549 0 980200 -313.03605 -313.03605 -2.0846228 -6.3661485 -5.801993 5.914273 -313.03605 0 980300 -313.03607 -313.03607 1.0443443 2.8212523 -0.4786954 0.79047615 -313.03607 0 980400 -313.03607 -313.03607 -2.4625979 -1.5402795 -3.4232947 -2.4242194 -313.03607 0 980500 -313.03607 -313.03607 0.73371646 0.45646858 0.73102431 1.0136565 -313.03607 0 980600 -313.03607 -313.03607 -0.0081026665 -0.013388043 -0.071240217 0.060320261 -313.03607 0 980700 -313.03607 -313.03607 -6.3405992e-05 -0.00015969453 4.9421862e-05 -7.9945309e-05 -313.03607 0 980800 -313.03607 -313.03607 -5.1154721e-05 -0.00014926264 1.7999894e-05 -2.2201419e-05 -313.03607 0 980900 -313.03607 -313.03607 -1.7020317e-06 -6.4555432e-06 1.0141778e-06 3.3527017e-07 -313.03607 0 981000 -313.03607 -313.03607 3.4911777e-08 2.7897576e-08 1.6307525e-08 6.0530229e-08 -313.03607 0 981085 -313.03607 -313.03607 -7.0359744e-10 1.8909744e-09 -2.1597134e-09 -1.8420533e-09 -313.03607 0 Loop time of 15.6458 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.035489639 -313.036073644 -313.036073644 Force two-norm initial, final = 0.491334 4.70313e-12 Force max component initial, final = 0.325963 2.6211e-12 Final line search alpha, max atom move = 1 2.6211e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.307 | 14.307 | 14.307 | 0.0 | 91.45 Neigh | 0.23728 | 0.23728 | 0.23728 | 0.0 | 1.52 Comm | 0.29073 | 0.29073 | 0.29073 | 0.0 | 1.86 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.022457 | 0.022457 | 0.022457 | 0.0 | 0.14 Other | | 0.7876 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 981085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981085 -313.07925 -313.07925 -94.077617 252.11069 -234.73517 -299.60837 -313.07925 0 981100 -313.07984 -313.07984 -40.499847 -76.454644 -20.690094 -24.354804 -313.07984 0 981200 -313.07998 -313.07998 -8.2059853 -10.450113 -6.4730346 -7.6948079 -313.07998 0 981300 -313.07999 -313.07999 1.7736061 0.50341657 -2.3992242 7.2166259 -313.07999 0 981400 -313.07999 -313.07999 -0.30465417 -0.31396072 -0.46376353 -0.13623827 -313.07999 0 981500 -313.07999 -313.07999 -0.029959299 0.053403467 -0.0089862433 -0.13429512 -313.07999 0 981600 -313.07999 -313.07999 0.0017797372 -0.029297329 0.011082068 0.023554472 -313.07999 0 981700 -313.07999 -313.07999 0.0014459593 -0.0026217091 -0.0001947825 0.0071543695 -313.07999 0 981771 -313.07999 -313.07999 -0.00049693695 -0.0004993116 -0.00039814151 -0.00059335773 -313.07999 0 Loop time of 11.7286 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.079245873 -313.079991968 -313.079991968 Force two-norm initial, final = 0.562769 1.09325e-06 Force max component initial, final = 0.363559 7.20048e-07 Final line search alpha, max atom move = 1 7.20048e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 88.22 Neigh | 0.44088 | 0.44088 | 0.44088 | 0.0 | 3.76 Comm | 0.22373 | 0.22373 | 0.22373 | 0.0 | 1.91 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.01 Other | | 0.7151 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 981771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981771 -313.12336 -313.12336 -67.561738 325.14812 -260.95294 -266.8804 -313.12336 0 981800 -313.12401 -313.12401 3.2984293 4.5720196 7.7134048 -2.3901367 -313.12401 0 981900 -313.12406 -313.12406 -0.38514103 -0.59265836 -0.24994446 -0.31282027 -313.12406 0 982000 -313.12406 -313.12406 -0.2825576 -0.1208471 -0.2926064 -0.43421931 -313.12406 0 982100 -313.12406 -313.12406 -0.16434632 -0.2853982 -0.1916178 -0.01602297 -313.12406 0 982200 -313.12406 -313.12406 -0.0092771071 -0.11604174 0.033445865 0.054764554 -313.12406 0 982300 -313.12406 -313.12406 -3.9747058e-07 -1.716018e-05 -3.0776428e-06 1.9045411e-05 -313.12406 0 982400 -313.12406 -313.12406 -2.6599938e-06 -1.0442888e-06 -3.7421412e-06 -3.1935514e-06 -313.12406 0 982492 -313.12406 -313.12406 3.975971e-08 1.2810442e-07 -2.138551e-08 1.256022e-08 -313.12406 0 Loop time of 12.1287 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.123361639 -313.124063496 -313.124063496 Force two-norm initial, final = 0.60821 1.69483e-10 Force max component initial, final = 0.394498 1.55363e-10 Final line search alpha, max atom move = 1 1.55363e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.91 | 10.91 | 10.91 | 0.0 | 89.95 Neigh | 0.23662 | 0.23662 | 0.23662 | 0.0 | 1.95 Comm | 0.27992 | 0.27992 | 0.27992 | 0.0 | 2.31 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.18 Other | | 0.6799 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 48 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 : 982492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982492 -313.16058 -313.16058 -58.28124 342.21408 -291.99537 -225.06244 -313.16058 0 982500 -313.16099 -313.16099 -9.37969 -29.220425 -7.7122215 8.7935762 -313.16099 0 982600 -313.16114 -313.16114 -1.5709653 4.8369593 -7.6373036 -1.9125517 -313.16114 0 982700 -313.16114 -313.16114 0.24342946 -0.21713026 -0.29804389 1.2454625 -313.16114 0 982800 -313.16114 -313.16114 0.58084001 0.26066293 0.59057889 0.89127822 -313.16114 0 982900 -313.16114 -313.16114 -0.0823788 0.019542301 -0.080631941 -0.18604676 -313.16114 0 983000 -313.16114 -313.16114 -0.0025474686 0.015737598 -0.021385057 -0.0019949474 -313.16114 0 983074 -313.16114 -313.16114 -0.00013156423 -0.00015990175 0.00018404851 -0.00041883944 -313.16114 0 Loop time of 9.96743 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.160580908 -313.161142294 -313.161142294 Force two-norm initial, final = 0.615735 6.29583e-07 Force max component initial, final = 0.415165 5.0816e-07 Final line search alpha, max atom move = 1 5.0816e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9444 | 8.9444 | 8.9444 | 0.0 | 89.74 Neigh | 0.28856 | 0.28856 | 0.28856 | 0.0 | 2.90 Comm | 0.23361 | 0.23361 | 0.23361 | 0.0 | 2.34 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.01 Other | | 0.4993 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 983074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983074 -313.18493 -313.18493 -82.976549 309.14422 -312.12227 -245.95159 -313.18493 0 983100 -313.18531 -313.18531 -4.6504354 -3.8573084 -1.255188 -8.8388096 -313.18531 0 983200 -313.18537 -313.18537 0.77198903 0.44174302 0.40322409 1.471 -313.18537 0 983300 -313.18537 -313.18537 -0.046206274 -0.0068693001 -0.12260519 -0.0091443304 -313.18537 0 983400 -313.18537 -313.18537 -0.06313923 -0.13124352 0.28908939 -0.34726356 -313.18537 0 983500 -313.18537 -313.18537 0.0017718571 0.0011482703 0.0021042375 0.0020630634 -313.18537 0 983600 -313.18537 -313.18537 -4.3826481e-06 -4.945405e-06 -3.9751248e-06 -4.2274143e-06 -313.18537 0 983700 -313.18537 -313.18537 -7.2947481e-08 -6.9459898e-08 -1.0555077e-07 -4.3831769e-08 -313.18537 0 983800 -313.18537 -313.18537 4.0634064e-09 1.282537e-09 2.8104545e-09 8.0972279e-09 -313.18537 0 983900 -313.18537 -313.18537 5.6779174e-09 1.1067515e-08 3.5193891e-09 2.4468476e-09 -313.18537 0 983935 -313.18537 -313.18537 2.7647129e-09 4.678092e-09 8.1923136e-09 -4.576267e-09 -313.18537 0 Loop time of 14.4511 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.18492749 -313.185366484 -313.185366484 Force two-norm initial, final = 0.613563 1.39213e-11 Force max component initial, final = 0.378629 9.93972e-12 Final line search alpha, max atom move = 1 9.93972e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.111 | 13.111 | 13.111 | 0.0 | 90.72 Neigh | 0.21127 | 0.21127 | 0.21127 | 0.0 | 1.46 Comm | 0.25841 | 0.25841 | 0.25841 | 0.0 | 1.79 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.022199 | 0.022199 | 0.022199 | 0.0 | 0.15 Other | | 0.8483 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983935 -313.1893 -313.1893 22.591117 328.00121 -242.44062 -17.787242 -313.1893 0 984000 -313.18942 -313.18942 0.67605624 0.76973118 0.68170472 0.57673281 -313.18942 0 984100 -313.18942 -313.18942 0.37741259 0.72911731 0.68612215 -0.28300168 -313.18942 0 984200 -313.18942 -313.18942 -0.17406443 -0.075274761 -0.066856844 -0.38006168 -313.18942 0 984296 -313.18942 -313.18942 -0.041785739 -0.070953204 -0.035828756 -0.018575256 -313.18942 0 Loop time of 6.01445 on 1 procs for 361 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.189295559 -313.189421687 -313.189421687 Force two-norm initial, final = 0.495437 0.00011103 Force max component initial, final = 0.397847 8.60354e-05 Final line search alpha, max atom move = 1 8.60354e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4093 | 5.4093 | 5.4093 | 0.0 | 89.94 Neigh | 0.113 | 0.113 | 0.113 | 0.0 | 1.88 Comm | 0.12091 | 0.12091 | 0.12091 | 0.0 | 2.01 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.01 Other | | 0.3702 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 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 : 984296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984296 -313.1689 -313.1689 11.443703 265.00861 -262.17877 31.501273 -313.1689 0 984300 -313.16906 -313.16906 34.639595 -38.578181 125.85001 16.64695 -313.16906 0 984400 -313.16913 -313.16913 -6.4372964 -0.99692604 -6.2148176 -12.100146 -313.16913 0 984500 -313.16913 -313.16913 -1.4635846 -2.761242 -1.3898091 -0.23970264 -313.16913 0 984600 -313.16913 -313.16913 0.10971002 -0.16369359 -0.20739428 0.70021793 -313.16913 0 984700 -313.16913 -313.16913 -0.022456454 -0.050678446 -0.038238636 0.021547721 -313.16913 0 984800 -313.16913 -313.16913 -0.0071454557 0.009048662 0.0027617044 -0.033246734 -313.16913 0 984900 -313.16913 -313.16913 0.036212651 0.038217262 0.069712989 0.00070770085 -313.16913 0 985000 -313.16913 -313.16913 -0.025358228 -0.062705203 -0.018827199 0.0054577177 -313.16913 0 985061 -313.16913 -313.16913 0.013697233 0.028969243 0.020984443 -0.0088619885 -313.16913 0 Loop time of 12.8169 on 1 procs for 765 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 = -313.168901267 -313.169133358 -313.169133358 Force two-norm initial, final = 0.456359 4.47796e-05 Force max component initial, final = 0.32145 3.51303e-05 Final line search alpha, max atom move = 1 3.51303e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.631 | 11.631 | 11.631 | 0.0 | 90.75 Neigh | 0.15936 | 0.15936 | 0.15936 | 0.0 | 1.24 Comm | 0.24048 | 0.24048 | 0.24048 | 0.0 | 1.88 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.01 Other | | 0.7838 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 985061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985061 -313.11981 -313.11981 100.79252 187.94624 -281.7346 396.16592 -313.11981 0 985100 -313.12082 -313.12082 3.0039303 4.2212353 -0.62027122 5.4108269 -313.12082 0 985200 -313.12089 -313.12089 2.2537836 2.5090412 1.6449333 2.6073764 -313.12089 0 985300 -313.12089 -313.12089 0.60539566 5.0382183 -0.50624676 -2.7157846 -313.12089 0 985400 -313.12089 -313.12089 -1.0716909 -2.0492758 -0.27897176 -0.88682506 -313.12089 0 985500 -313.1209 -313.1209 0.083840931 0.044187764 0.24846793 -0.0411329 -313.1209 0 985600 -313.1209 -313.1209 -0.005911863 -0.0086973101 0.0059409594 -0.014979238 -313.1209 0 985700 -313.1209 -313.1209 0.0038832133 0.01030724 0.02775428 -0.02641188 -313.1209 0 985800 -313.1209 -313.1209 0.00071507542 0.00029470284 0.00023597569 0.0016145477 -313.1209 0 985869 -313.1209 -313.1209 -7.6002119e-06 -7.6328462e-06 -7.4568443e-06 -7.7109454e-06 -313.1209 0 Loop time of 13.5582 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.119808119 -313.12089545 -313.12089545 Force two-norm initial, final = 0.642548 1.61524e-08 Force max component initial, final = 0.480548 9.35222e-09 Final line search alpha, max atom move = 1 9.35222e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.282 | 12.282 | 12.282 | 0.0 | 90.59 Neigh | 0.27113 | 0.27113 | 0.27113 | 0.0 | 2.00 Comm | 0.34555 | 0.34555 | 0.34555 | 0.0 | 2.55 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0018382 | 0.0018382 | 0.0018382 | 0.0 | 0.01 Other | | 0.6569 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 985869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985869 -313.04298 -313.04298 149.61367 148.76933 -239.38816 539.45985 -313.04298 0 985900 -313.04508 -313.04508 -4.2304558 -10.946341 32.706259 -34.451286 -313.04508 0 986000 -313.04534 -313.04534 0.65300276 -1.6899673 -0.12483988 3.7738155 -313.04534 0 986100 -313.04535 -313.04535 -0.37787333 -0.41213499 -0.51289922 -0.20858576 -313.04535 0 986200 -313.04535 -313.04535 -0.21676768 -0.16842378 0.11192576 -0.59380503 -313.04535 0 986300 -313.04535 -313.04535 -0.053287485 -0.02230809 -0.023491539 -0.11406283 -313.04535 0 986400 -313.04535 -313.04535 0.040934172 0.035134185 0.010516161 0.07715217 -313.04535 0 986500 -313.04535 -313.04535 0.019619507 0.004131374 0.023208529 0.031518619 -313.04535 0 986567 -313.04535 -313.04535 -0.0017638973 -0.0009330847 6.8042664e-05 -0.0044266498 -313.04535 0 Loop time of 11.9889 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.0429806 -313.045348652 -313.045348652 Force two-norm initial, final = 0.759277 9.30873e-06 Force max component initial, final = 0.654451 5.36949e-06 Final line search alpha, max atom move = 1 5.36949e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.78 | 10.78 | 10.78 | 0.0 | 89.91 Neigh | 0.31447 | 0.31447 | 0.31447 | 0.0 | 2.62 Comm | 0.13929 | 0.13929 | 0.13929 | 0.0 | 1.16 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.01 Other | | 0.7538 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 986567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986567 -312.94364 -312.94364 164.73264 42.616844 -211.26408 662.84516 -312.94364 0 986600 -312.94673 -312.94673 2.810131 -10.636347 31.863595 -12.796855 -312.94673 0 986700 -312.94703 -312.94703 0.19457526 1.2012154 -0.24995862 -0.36753096 -312.94703 0 986800 -312.94703 -312.94703 -0.065061188 0.38491958 -0.78513764 0.20503449 -312.94703 0 986900 -312.94703 -312.94703 -0.079851848 -0.2022988 -0.041708853 0.0044521066 -312.94703 0 987000 -312.94703 -312.94703 -0.0023636935 -0.003728093 -0.00090923223 -0.0024537551 -312.94703 0 987100 -312.94703 -312.94703 1.5742146e-06 -3.4923896e-06 0.00013705191 -0.00012883687 -312.94703 0 987200 -312.94703 -312.94703 -4.8285733e-06 -2.59875e-05 -3.8444802e-05 4.9946582e-05 -312.94703 0 987287 -312.94703 -312.94703 -3.9057842e-08 -4.9416595e-07 3.1302965e-07 6.3962771e-08 -312.94703 0 Loop time of 12.2458 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.943643096 -312.947029821 -312.947029821 Force two-norm initial, final = 0.876931 8.91916e-10 Force max component initial, final = 0.804328 5.99793e-10 Final line search alpha, max atom move = 1 5.99793e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 88.71 Neigh | 0.40226 | 0.40226 | 0.40226 | 0.0 | 3.28 Comm | 0.20053 | 0.20053 | 0.20053 | 0.0 | 1.64 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.01 Other | | 0.7773 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 75 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 : 987287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987287 -312.82616 -312.82616 175.46181 -74.383723 -189.15681 789.92597 -312.82616 0 987300 -312.83001 -312.83001 -18.593208 -4.514542 -40.59448 -10.670603 -312.83001 0 987400 -312.83081 -312.83081 4.8186186 1.7841885 12.280643 0.39102485 -312.83081 0 987500 -312.83083 -312.83083 -2.6101983 -1.7955879 0.64189112 -6.6768983 -312.83083 0 987600 -312.83083 -312.83083 0.027662366 0.092619111 0.26504705 -0.27467906 -312.83083 0 987700 -312.83083 -312.83083 -0.0016674009 0.0026411169 -0.029620525 0.021977206 -312.83083 0 987800 -312.83083 -312.83083 1.9182923e-05 -0.0005197618 -2.7891148e-05 0.00060520171 -312.83083 0 987900 -312.83083 -312.83083 1.4596863e-05 0.00015513994 -0.00016366764 5.2318291e-05 -312.83083 0 988000 -312.83083 -312.83083 -1.0242673e-07 1.6243764e-07 -5.8668401e-07 1.1696618e-07 -312.83083 0 988050 -312.83083 -312.83083 -2.4375396e-07 -6.8553284e-07 -2.070557e-07 1.6132665e-07 -312.83083 0 Loop time of 13.0471 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.826155576 -312.830828623 -312.830828623 Force two-norm initial, final = 1.02749 9.44169e-10 Force max component initial, final = 0.958752 8.32359e-10 Final line search alpha, max atom move = 1 8.32359e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.76 | 11.76 | 11.76 | 0.0 | 90.13 Neigh | 0.35298 | 0.35298 | 0.35298 | 0.0 | 2.71 Comm | 0.17488 | 0.17488 | 0.17488 | 0.0 | 1.34 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.01 Other | | 0.7575 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988050 -312.69753 -312.69753 192.27293 -151.19992 -152.59455 880.61327 -312.69753 0 988100 -312.70294 -312.70294 -5.3444489 -2.010242 3.0380592 -17.061164 -312.70294 0 988200 -312.70313 -312.70313 3.2899595 3.4908722 6.342329 0.036677321 -312.70313 0 988300 -312.70313 -312.70313 1.5799213 2.0503831 0.4992382 2.1901425 -312.70313 0 988400 -312.70313 -312.70313 1.2384748 2.9201508 1.1302426 -0.33496903 -312.70313 0 988500 -312.70313 -312.70313 0.042244077 0.018997287 0.015783556 0.091951388 -312.70313 0 988600 -312.70313 -312.70313 -0.0065421834 -0.013587382 -0.007948974 0.0019098057 -312.70313 0 988700 -312.70313 -312.70313 -0.0035762274 -0.004063382 -0.0019016776 -0.0047636228 -312.70313 0 988800 -312.70313 -312.70313 2.9507237e-05 6.9694074e-05 -3.4664391e-05 5.3492027e-05 -312.70313 0 988900 -312.70313 -312.70313 1.4715468e-08 3.6078009e-09 6.4519996e-08 -2.3981393e-08 -312.70313 0 988903 -312.70313 -312.70313 3.9681661e-08 3.5965139e-08 8.539484e-08 -2.3149948e-09 -312.70313 0 Loop time of 14.5227 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.697530918 -312.703132259 -312.703132259 Force two-norm initial, final = 1.14164 1.14427e-10 Force max component initial, final = 1.06909 1.03706e-10 Final line search alpha, max atom move = 1 1.03706e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.776 | 12.776 | 12.776 | 0.0 | 87.97 Neigh | 0.47683 | 0.47683 | 0.47683 | 0.0 | 3.28 Comm | 0.4114 | 0.4114 | 0.4114 | 0.0 | 2.83 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.15 Other | | 0.836 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 Neighbor list builds = 84 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 : 988903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988903 -312.56445 -312.56445 174.26576 -246.28088 -127.91985 896.998 -312.56445 0 989000 -312.57021 -312.57021 5.7498207 12.471772 9.1018723 -4.3241819 -312.57021 0 989100 -312.57024 -312.57024 4.4492015 7.9113267 1.4120636 4.0242142 -312.57024 0 989200 -312.57024 -312.57024 1.3198385 1.2979219 1.7820331 0.87956057 -312.57024 0 989300 -312.57024 -312.57024 -0.22957572 -0.37247329 -0.8721293 0.55587543 -312.57024 0 989400 -312.57024 -312.57024 0.0038589029 -0.0055217606 -0.011426071 0.02852454 -312.57024 0 989500 -312.57024 -312.57024 0.02738141 0.026927178 0.030744743 0.024472309 -312.57024 0 989600 -312.57024 -312.57024 0.045409748 0.047370387 0.075575794 0.013283064 -312.57024 0 989700 -312.57024 -312.57024 -1.6587282e-06 -1.6847757e-05 -2.1182532e-05 3.3054104e-05 -312.57024 0 989791 -312.57024 -312.57024 5.8201827e-09 8.457673e-08 2.1208575e-07 -2.7920193e-07 -312.57024 0 Loop time of 15.1102 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.564446425 -312.570239591 -312.570239591 Force two-norm initial, final = 1.18263 4.39026e-10 Force max component initial, final = 1.08929 3.38976e-10 Final line search alpha, max atom move = 1 3.38976e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 89.63 Neigh | 0.48484 | 0.48484 | 0.48484 | 0.0 | 3.21 Comm | 0.35299 | 0.35299 | 0.35299 | 0.0 | 2.34 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 0.01 Other | | 0.7274 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 989791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989791 -312.43246 -312.43246 175.76399 -276.70255 -97.936546 901.93106 -312.43246 0 989800 -312.43687 -312.43687 -61.879513 -48.282415 -99.653172 -37.702953 -312.43687 0 989900 -312.43805 -312.43805 9.0601271 17.370429 24.799733 -14.98978 -312.43805 0 990000 -312.43812 -312.43812 -0.41823961 -1.1828925 0.35274054 -0.42456689 -312.43812 0 990100 -312.43812 -312.43812 -0.66099671 1.3475998 -0.0051739466 -3.325416 -312.43812 0 990200 -312.43812 -312.43812 0.057536663 -0.17022134 0.24027921 0.10255212 -312.43812 0 990300 -312.43812 -312.43812 0.1025566 0.41063022 0.1706904 -0.27365082 -312.43812 0 990400 -312.43812 -312.43812 0.042301735 0.016586234 0.27242426 -0.16210529 -312.43812 0 990500 -312.43812 -312.43812 0.014759202 -0.076231458 0.10199124 0.018517824 -312.43812 0 990536 -312.43812 -312.43812 0.0002030002 0.0017766561 -0.00039894266 -0.00076871286 -312.43812 0 Loop time of 12.9438 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.432457988 -312.438118961 -312.438118961 Force two-norm initial, final = 1.19347 7.7084e-06 Force max component initial, final = 1.09558 2.15925e-06 Final line search alpha, max atom move = 1 2.15925e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.427 | 11.427 | 11.427 | 0.0 | 88.29 Neigh | 0.58881 | 0.58881 | 0.58881 | 0.0 | 4.55 Comm | 0.20516 | 0.20516 | 0.20516 | 0.0 | 1.59 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.01 Other | | 0.7205 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 990536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990536 -312.45886 -312.45886 -25.779698 4.5867574 58.317381 -140.24323 -312.45886 0 990600 -312.459 -312.459 -4.4787775 -7.0827317 -2.3637228 -3.9898779 -312.459 0 990700 -312.459 -312.459 -0.47460574 -0.18760653 -0.15095329 -1.0852574 -312.459 0 990800 -312.459 -312.459 -0.13788804 -0.15943066 -0.10020136 -0.15403211 -312.459 0 990900 -312.459 -312.459 -0.004424689 0.009531487 0.0095005579 -0.032306112 -312.459 0 991000 -312.459 -312.459 0.001008385 -0.00095890105 0.002159794 0.0018242621 -312.459 0 991100 -312.459 -312.459 -1.6842515e-06 4.9395437e-06 -3.7718442e-05 2.7726143e-05 -312.459 0 991200 -312.459 -312.459 -3.1976864e-08 -6.2243782e-07 1.0438639e-06 -5.1735667e-07 -312.459 0 991300 -312.459 -312.459 -7.155444e-08 -1.1900856e-07 -4.4401077e-08 -5.1253681e-08 -312.459 0 991347 -312.459 -312.459 1.7231068e-09 2.6701209e-09 -3.6400141e-09 6.1392137e-09 -312.459 0 Loop time of 13.4168 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.458857642 -312.459003918 -312.459003918 Force two-norm initial, final = 0.191028 1.10257e-11 Force max component initial, final = 0.170402 7.45969e-12 Final line search alpha, max atom move = 1 7.45969e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.241 | 12.241 | 12.241 | 0.0 | 91.23 Neigh | 0.16135 | 0.16135 | 0.16135 | 0.0 | 1.20 Comm | 0.27594 | 0.27594 | 0.27594 | 0.0 | 2.06 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.01 Other | | 0.737 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991347 -312.33032 -312.33032 206.67939 -273.46458 7.7383826 885.76437 -312.33032 0 991400 -312.33527 -312.33527 -29.404461 -58.3298 3.0664721 -32.950056 -312.33527 0 991500 -312.33549 -312.33549 1.074122 2.4178083 -1.9902697 2.7948273 -312.33549 0 991600 -312.33549 -312.33549 0.51271507 2.0620773 -0.31304853 -0.21088356 -312.33549 0 991700 -312.33549 -312.33549 0.091842584 1.4280163 -0.77447106 -0.37801745 -312.33549 0 991800 -312.33549 -312.33549 -0.056671788 -0.014635998 -0.055109042 -0.10027032 -312.33549 0 991900 -312.33549 -312.33549 -0.044849934 -0.05766133 0.00068898466 -0.077577455 -312.33549 0 992000 -312.33549 -312.33549 -0.0010062231 -0.0014824962 -0.00068661986 -0.00084955341 -312.33549 0 992100 -312.33549 -312.33549 3.1730156e-06 -3.9483153e-05 -4.1981153e-05 9.0983353e-05 -312.33549 0 992200 -312.33549 -312.33549 -4.6380767e-08 -8.8710477e-08 -1.4263327e-08 -3.6168498e-08 -312.33549 0 992227 -312.33549 -312.33549 4.9177576e-09 3.3806607e-09 2.5749436e-09 8.7976686e-09 -312.33549 0 Loop time of 14.9259 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.330320502 -312.33549112 -312.33549112 Force two-norm initial, final = 1.16419 2.09641e-11 Force max component initial, final = 1.0762 1.06876e-11 Final line search alpha, max atom move = 1 1.06876e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 89.02 Neigh | 0.56597 | 0.56597 | 0.56597 | 0.0 | 3.79 Comm | 0.28492 | 0.28492 | 0.28492 | 0.0 | 1.91 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.02225 | 0.02225 | 0.02225 | 0.0 | 0.15 Other | | 0.7654 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 992227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992227 -312.2192 -312.2192 232.1254 -210.7181 23.648762 883.44553 -312.2192 0 992300 -312.22403 -312.22403 -22.945514 -23.920943 -24.791725 -20.123874 -312.22403 0 992400 -312.22413 -312.22413 -2.0980737 -0.045020275 -2.3986571 -3.8505438 -312.22413 0 992500 -312.22414 -312.22414 -0.3281865 -0.09245318 0.58893279 -1.4810391 -312.22414 0 992600 -312.22414 -312.22414 0.029308758 0.026254823 0.02823377 0.033437683 -312.22414 0 992693 -312.22414 -312.22414 0.0015389205 0.021601023 -0.013253977 -0.0037302847 -312.22414 0 Loop time of 8.12433 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.219196584 -312.224136644 -312.224136644 Force two-norm initial, final = 1.13708 3.18931e-05 Force max component initial, final = 1.07373 2.62691e-05 Final line search alpha, max atom move = 1 2.62691e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9845 | 6.9845 | 6.9845 | 0.0 | 85.97 Neigh | 0.49884 | 0.49884 | 0.49884 | 0.0 | 6.14 Comm | 0.22677 | 0.22677 | 0.22677 | 0.0 | 2.79 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.01 Other | | 0.4133 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 992693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992693 -312.1242 -312.1242 171.47084 -198.29809 -32.533042 745.24365 -312.1242 0 992700 -312.12636 -312.12636 -56.469852 -130.23141 -13.039513 -26.138636 -312.12636 0 992800 -312.12765 -312.12765 2.2413103 6.005137 -0.55138699 1.2701808 -312.12765 0 992900 -312.12767 -312.12767 0.0036271069 0.67030365 0.81554633 -1.4749687 -312.12767 0 993000 -312.12767 -312.12767 -0.60870703 -0.43812045 -0.8388102 -0.54919043 -312.12767 0 993100 -312.12767 -312.12767 0.091387982 0.26085046 -0.18294414 0.19625763 -312.12767 0 993200 -312.12767 -312.12767 0.0043889768 0.0029168429 0.0064461172 0.0038039702 -312.12767 0 993300 -312.12767 -312.12767 0.00012108637 2.8359611e-05 0.00019704675 0.00013785275 -312.12767 0 993400 -312.12767 -312.12767 1.0907154e-05 1.2911735e-05 8.824893e-06 1.0984834e-05 -312.12767 0 993500 -312.12767 -312.12767 1.7542042e-08 1.9990858e-08 1.185631e-08 2.0778958e-08 -312.12767 0 993501 -312.12767 -312.12767 -1.8833773e-09 9.8240648e-10 -2.7331354e-09 -3.8994031e-09 -312.12767 0 Loop time of 13.616 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.124201587 -312.127671404 -312.127671404 Force two-norm initial, final = 0.966673 1.30797e-11 Force max component initial, final = 0.90613 4.74075e-12 Final line search alpha, max atom move = 1 4.74075e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 87.96 Neigh | 0.48708 | 0.48708 | 0.48708 | 0.0 | 3.58 Comm | 0.38615 | 0.38615 | 0.38615 | 0.0 | 2.84 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.16 Other | | 0.7446 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 91 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 : 993501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993501 -312.04547 -312.04547 109.12944 -211.70722 -20.208317 559.30387 -312.04547 0 993600 -312.04752 -312.04752 2.1933261 2.6118103 7.808831 -3.840663 -312.04752 0 993700 -312.04753 -312.04753 -0.09491261 2.331273 -0.45074052 -2.1652703 -312.04753 0 993800 -312.04753 -312.04753 -0.04552487 -0.20557617 0.0088408361 0.060160721 -312.04753 0 993900 -312.04753 -312.04753 -0.10773228 0.008584836 -0.14816019 -0.18362149 -312.04753 0 994000 -312.04753 -312.04753 0.00065037931 0.0037971403 0.00199492 -0.0038409223 -312.04753 0 994100 -312.04753 -312.04753 -8.745184e-06 5.0978673e-05 -7.8599739e-05 1.3855142e-06 -312.04753 0 994200 -312.04753 -312.04753 -9.3172872e-07 -1.1261478e-06 -3.3084525e-07 -1.3381931e-06 -312.04753 0 994282 -312.04753 -312.04753 -1.3923493e-07 1.2056341e-07 8.6135636e-08 -6.2440385e-07 -312.04753 0 Loop time of 13.0807 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.045465439 -312.047533069 -312.047533069 Force two-norm initial, final = 0.751667 7.87177e-10 Force max component initial, final = 0.680267 7.59378e-10 Final line search alpha, max atom move = 1 7.59378e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.823 | 11.823 | 11.823 | 0.0 | 90.38 Neigh | 0.34342 | 0.34342 | 0.34342 | 0.0 | 2.63 Comm | 0.23671 | 0.23671 | 0.23671 | 0.0 | 1.81 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.01 Other | | 0.6758 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 994282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994282 -311.98364 -311.98364 139.85871 -76.956469 20.326549 476.20604 -311.98364 0 994300 -311.98485 -311.98485 -23.644133 -38.216807 -19.41567 -13.299923 -311.98485 0 994400 -311.98502 -311.98502 -0.36297381 -2.8139038 1.4341274 0.29085497 -311.98502 0 994500 -311.98502 -311.98502 2.3285886 1.6316194 3.8227699 1.5313765 -311.98502 0 994600 -311.98502 -311.98502 0.0041630049 -0.17563671 0.057214991 0.13091073 -311.98502 0 994700 -311.98502 -311.98502 4.0751152e-05 -0.0013682458 0.0027285689 -0.0012380697 -311.98502 0 994770 -311.98502 -311.98502 -5.7114538e-05 -0.0043899111 -0.0019781725 0.00619674 -311.98502 0 Loop time of 8.19134 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.983635297 -311.985019868 -311.985019868 Force two-norm initial, final = 0.606319 9.60278e-06 Force max component initial, final = 0.579309 7.53839e-06 Final line search alpha, max atom move = 1 7.53839e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.212 | 7.212 | 7.212 | 0.0 | 88.04 Neigh | 0.26788 | 0.26788 | 0.26788 | 0.0 | 3.27 Comm | 0.22878 | 0.22878 | 0.22878 | 0.0 | 2.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.01 Other | | 0.4816 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 55 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 : 994770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994770 -311.94154 -311.94154 112.78786 -25.474297 24.377144 339.46073 -311.94154 0 994800 -311.94218 -311.94218 7.5501697 1.2138943 7.8980763 13.538539 -311.94218 0 994900 -311.94223 -311.94223 -11.606548 -7.2316599 -18.069524 -9.5184619 -311.94223 0 995000 -311.94224 -311.94224 -0.34176382 -0.19606138 0.21717436 -1.0464044 -311.94224 0 995100 -311.94224 -311.94224 -0.392117 0.022338248 -0.071166676 -1.1275226 -311.94224 0 995200 -311.94224 -311.94224 0.24873486 0.20424264 0.28770411 0.25425782 -311.94224 0 995300 -311.94224 -311.94224 -0.031231172 -0.087903851 -0.18046628 0.17467661 -311.94224 0 995400 -311.94224 -311.94224 -0.014506221 0.0011082739 -0.011696166 -0.032930771 -311.94224 0 995500 -311.94224 -311.94224 -0.0063633245 -0.0046379446 -0.0088113389 -0.0056406901 -311.94224 0 995600 -311.94224 -311.94224 -1.4554434e-07 3.2116399e-06 2.5411358e-06 -6.1894087e-06 -311.94224 0 995670 -311.94224 -311.94224 -2.5996954e-08 -2.3459147e-08 -3.0129636e-08 -2.440208e-08 -311.94224 0 Loop time of 14.9115 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.941536501 -311.94223922 -311.94223922 Force two-norm initial, final = 0.428366 8.43342e-11 Force max component initial, final = 0.413052 3.66667e-11 Final line search alpha, max atom move = 1 3.66667e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.507 | 13.507 | 13.507 | 0.0 | 90.58 Neigh | 0.25487 | 0.25487 | 0.25487 | 0.0 | 1.71 Comm | 0.24115 | 0.24115 | 0.24115 | 0.0 | 1.62 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.15 Other | | 0.8864 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995670 -311.91973 -311.91973 17.3987 -91.536297 17.932161 125.80024 -311.91973 0 995700 -311.91987 -311.91987 -15.826292 -19.48778 -25.393657 -2.5974397 -311.91987 0 995800 -311.91988 -311.91988 -0.095973832 -0.34177304 -0.05761414 0.11146569 -311.91988 0 995900 -311.91988 -311.91988 0.33476964 -0.0016878239 0.21334391 0.79265284 -311.91988 0 996000 -311.91988 -311.91988 0.064582698 -0.073052634 0.39970605 -0.13290532 -311.91988 0 996100 -311.91988 -311.91988 -0.22072704 -0.71422119 0.13429113 -0.082251043 -311.91988 0 996200 -311.91988 -311.91988 -0.022542501 0.00052105564 -0.044524446 -0.023624112 -311.91988 0 996300 -311.91988 -311.91988 -0.0015979623 -0.0030939073 -0.00033106654 -0.0013689131 -311.91988 0 996400 -311.91988 -311.91988 -4.3616813e-07 4.0772078e-05 4.2319389e-05 -8.4399972e-05 -311.91988 0 996500 -311.91988 -311.91988 -4.6111333e-08 3.5562244e-10 -4.9506845e-08 -8.9182777e-08 -311.91988 0 996600 -311.91988 -311.91988 5.4943702e-09 1.0223464e-08 1.3460626e-09 4.9135843e-09 -311.91988 0 996621 -311.91988 -311.91988 1.756388e-08 3.9233196e-08 2.974183e-09 1.0484261e-08 -311.91988 0 Loop time of 15.7209 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.919726685 -311.919877514 -311.919877514 Force two-norm initial, final = 0.1974 4.99646e-11 Force max component initial, final = 0.1531 4.77521e-11 Final line search alpha, max atom move = 1 4.77521e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.331 | 14.331 | 14.331 | 0.0 | 91.16 Neigh | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.76 Comm | 0.2273 | 0.2273 | 0.2273 | 0.0 | 1.45 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.01 Other | | 1.042 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996621 -311.9185 -311.9185 -65.16526 -98.199089 -35.860522 -61.436168 -311.9185 0 996700 -311.91853 -311.91853 0.2209961 1.2911742 -1.0977656 0.46957974 -311.91853 0 996800 -311.91853 -311.91853 0.80886018 0.97960375 1.2719447 0.1750321 -311.91853 0 996900 -311.91853 -311.91853 0.030458307 -0.68051662 0.49201654 0.27987499 -311.91853 0 997000 -311.91853 -311.91853 -0.36300587 -0.30719265 -0.41616807 -0.36565687 -311.91853 0 997100 -311.91853 -311.91853 0.039205339 0.03804251 0.023027341 0.056546167 -311.91853 0 997189 -311.91853 -311.91853 0.00034572968 0.0016900495 0.0015819916 -0.002234852 -311.91853 0 Loop time of 9.39123 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 = -311.918504486 -311.91853282 -311.91853282 Force two-norm initial, final = 0.148476 3.92433e-06 Force max component initial, final = 0.119513 2.71974e-06 Final line search alpha, max atom move = 1 2.71974e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5698 | 8.5698 | 8.5698 | 0.0 | 91.25 Neigh | 0.045953 | 0.045953 | 0.045953 | 0.0 | 0.49 Comm | 0.22979 | 0.22979 | 0.22979 | 0.0 | 2.45 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.01 Other | | 0.5443 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 997189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997189 -311.93824 -311.93824 -53.842764 -3.202296 9.9579166 -168.28391 -311.93824 0 997200 -311.93836 -311.93836 7.6909878 17.091543 -10.33482 16.316241 -311.93836 0 997300 -311.9384 -311.9384 -0.26151593 -4.0055911 3.5158514 -0.29480808 -311.9384 0 997400 -311.9384 -311.9384 -0.27813868 -0.48590319 0.33161384 -0.68012668 -311.9384 0 997500 -311.9384 -311.9384 -0.11990237 0.19285256 -0.4970911 -0.055468571 -311.9384 0 997600 -311.9384 -311.9384 0.058185134 0.095393748 0.072162083 0.0069995706 -311.9384 0 997700 -311.9384 -311.9384 -0.074946088 -0.053740023 -0.050332339 -0.1207659 -311.9384 0 997776 -311.9384 -311.9384 0.014880072 0.039978319 0.022430352 -0.017768453 -311.9384 0 Loop time of 9.99623 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.938243217 -311.938402711 -311.938402711 Force two-norm initial, final = 0.210837 7.88258e-05 Force max component initial, final = 0.204792 4.86476e-05 Final line search alpha, max atom move = 1 4.86476e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9537 | 8.9537 | 8.9537 | 0.0 | 89.57 Neigh | 0.27449 | 0.27449 | 0.27449 | 0.0 | 2.75 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 1.13 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.01 Other | | 0.6534 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 997776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997776 -311.97802 -311.97802 -53.653468 61.699065 27.293572 -249.95304 -311.97802 0 997800 -311.97842 -311.97842 -6.7396432 -44.447586 12.85699 11.371666 -311.97842 0 997900 -311.97848 -311.97848 -0.31893973 -1.2671302 3.208101 -2.89779 -311.97848 0 998000 -311.97848 -311.97848 -0.073065257 -1.1698993 -0.65805521 1.6087588 -311.97848 0 998100 -311.97848 -311.97848 0.14691354 0.20468337 -0.010870725 0.24692796 -311.97848 0 998200 -311.97848 -311.97848 0.10902516 -0.089637084 0.16644697 0.25026561 -311.97848 0 998238 -311.97848 -311.97848 -0.0054038984 -0.042305906 0.0033249326 0.022769279 -311.97848 0 Loop time of 8.03136 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.978017725 -311.978484426 -311.978484426 Force two-norm initial, final = 0.3279 7.71504e-05 Force max component initial, final = 0.304152 5.14727e-05 Final line search alpha, max atom move = 1 5.14727e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7818 | 6.7818 | 6.7818 | 0.0 | 84.44 Neigh | 0.44267 | 0.44267 | 0.44267 | 0.0 | 5.51 Comm | 0.30269 | 0.30269 | 0.30269 | 0.0 | 3.77 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.01 Other | | 0.503 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 998238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998238 -312.0375 -312.0375 -106.7353 83.524609 9.7521499 -413.48266 -312.0375 0 998300 -312.0386 -312.0386 1.0624811 13.077684 -20.583091 10.69285 -312.0386 0 998400 -312.03866 -312.03866 -1.6484688 0.010953076 -2.8904176 -2.0659419 -312.03866 0 998500 -312.03866 -312.03866 0.98234301 0.6004848 0.52738886 1.8191554 -312.03866 0 998600 -312.03866 -312.03866 -0.24771683 -0.23300679 -0.37216129 -0.1379824 -312.03866 0 998700 -312.03866 -312.03866 -0.043569598 -0.053381622 -0.023483612 -0.05384356 -312.03866 0 998733 -312.03866 -312.03866 0.0027106285 0.0060656635 0.00085723965 0.0012089825 -312.03866 0 Loop time of 8.61668 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.037502814 -312.038662627 -312.038662627 Force two-norm initial, final = 0.531422 7.85776e-06 Force max component initial, final = 0.503091 7.37845e-06 Final line search alpha, max atom move = 1 7.37845e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4852 | 7.4852 | 7.4852 | 0.0 | 86.87 Neigh | 0.4256 | 0.4256 | 0.4256 | 0.0 | 4.94 Comm | 0.18713 | 0.18713 | 0.18713 | 0.0 | 2.17 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.01 Other | | 0.5174 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998733 -312.11542 -312.11542 -76.313354 219.40456 43.006235 -491.35085 -312.11542 0 998800 -312.11719 -312.11719 3.510835 5.7961434 25.741599 -21.005237 -312.11719 0 998900 -312.11721 -312.11721 -0.35175207 -0.19207304 -0.59014554 -0.27303764 -312.11721 0 999000 -312.11721 -312.11721 -0.077397507 -0.044708788 -0.10007951 -0.087404224 -312.11721 0 999090 -312.11721 -312.11721 -0.0029941518 0.017525885 0.011604621 -0.038112962 -312.11721 0 Loop time of 6.28552 on 1 procs for 357 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 = -312.115423468 -312.117213587 -312.117213587 Force two-norm initial, final = 0.678841 5.82901e-05 Force max component initial, final = 0.597724 4.63692e-05 Final line search alpha, max atom move = 1 4.63692e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4286 | 5.4286 | 5.4286 | 0.0 | 86.37 Neigh | 0.37834 | 0.37834 | 0.37834 | 0.0 | 6.02 Comm | 0.12599 | 0.12599 | 0.12599 | 0.0 | 2.00 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.01 Other | | 0.3517 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999090 -312.20871 -312.20871 -121.23281 228.91943 32.706658 -625.32452 -312.20871 0 999100 -312.21072 -312.21072 -4.4712066 121.31361 67.805185 -202.53242 -312.21072 0 999200 -312.21146 -312.21146 21.933829 37.70742 19.682978 8.4110885 -312.21146 0 999300 -312.21153 -312.21153 -1.802374 -6.4867279 -1.0905475 2.1701533 -312.21153 0 999400 -312.21153 -312.21153 0.86977553 1.2756518 -2.296835 3.6305098 -312.21153 0 999500 -312.21154 -312.21154 0.5545161 2.3133872 0.32342269 -0.97326161 -312.21154 0 999600 -312.21154 -312.21154 -0.58075269 -0.086934305 0.1466698 -1.8019936 -312.21154 0 999700 -312.21154 -312.21154 0.38679584 0.41260894 0.39652548 0.3512531 -312.21154 0 999800 -312.21154 -312.21154 -0.0024327288 -0.00084696877 -0.0046800538 -0.0017711637 -312.21154 0 999900 -312.21154 -312.21154 -0.001131633 -0.0015859626 -0.0007222582 -0.0010866783 -312.21154 0 1000000 -312.21154 -312.21154 -2.1885945e-07 3.7555491e-06 -7.4155896e-07 -3.6705685e-06 -312.21154 0 1000100 -312.21154 -312.21154 -1.7437673e-08 -2.8327025e-08 -1.2169559e-08 -1.1816435e-08 -312.21154 0 1000158 -312.21154 -312.21154 -2.990794e-09 -6.5051944e-09 2.900633e-09 -5.3678205e-09 -312.21154 0 Loop time of 18.4941 on 1 procs for 1068 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.208714908 -312.211536667 -312.211536667 Force two-norm initial, final = 0.837634 1.39593e-11 Force max component initial, final = 0.760585 7.90883e-12 Final line search alpha, max atom move = 1 7.90883e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.098 | 16.098 | 16.098 | 0.0 | 87.04 Neigh | 0.89948 | 0.89948 | 0.89948 | 0.0 | 4.86 Comm | 0.48024 | 0.48024 | 0.48024 | 0.0 | 2.60 Output | 0.020793 | 0.020793 | 0.020793 | 0.0 | 0.11 Modify | 0.0024567 | 0.0024567 | 0.0024567 | 0.0 | 0.01 Other | | 0.9932 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 1000158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000158 -312.31585 -312.31585 -136.3697 254.10434 46.990169 -710.2036 -312.31585 0 1000200 -312.31963 -312.31963 10.217846 14.461405 9.6860456 6.5060872 -312.31963 0 1000300 -312.31985 -312.31985 2.1438348 1.863787 -2.8044517 7.3721691 -312.31985 0 1000400 -312.31986 -312.31986 -0.67470048 -1.0472263 -0.71567889 -0.26119623 -312.31986 0 1000500 -312.31986 -312.31986 0.47927761 0.22626786 0.3523957 0.85916928 -312.31986 0 1000600 -312.31986 -312.31986 -0.061600063 -0.08590645 -0.014414723 -0.084479017 -312.31986 0 1000677 -312.31986 -312.31986 0.00037208235 0.0040581965 0.021410953 -0.024352903 -312.31986 0 Loop time of 9.12286 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.315854872 -312.31986305 -312.31986305 Force two-norm initial, final = 0.949879 4.035e-05 Force max component initial, final = 0.8636 2.96161e-05 Final line search alpha, max atom move = 1 2.96161e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8418 | 7.8418 | 7.8418 | 0.0 | 85.96 Neigh | 0.62655 | 0.62655 | 0.62655 | 0.0 | 6.87 Comm | 0.19327 | 0.19327 | 0.19327 | 0.0 | 2.12 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.01 Other | | 0.4599 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 1000677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000677 -312.43537 -312.43537 -176.71867 252.98398 32.32203 -815.46202 -312.43537 0 1000700 -312.43936 -312.43936 -27.40938 -110.11151 64.142855 -36.259489 -312.43936 0 1000800 -312.44017 -312.44017 21.463002 10.227202 -5.3472065 59.50901 -312.44017 0 1000900 -312.44023 -312.44023 -0.24940569 2.8250296 -0.048873466 -3.5243731 -312.44023 0 1001000 -312.44024 -312.44024 2.569149 3.2762276 1.0063831 3.4248364 -312.44024 0 1001100 -312.44024 -312.44024 -0.52118557 -0.99112903 0.065413479 -0.63784116 -312.44024 0 1001200 -312.44024 -312.44024 -0.20812061 0.19544623 -0.47555901 -0.34424905 -312.44024 0 1001300 -312.44024 -312.44024 -0.12344373 -0.31371833 0.053271962 -0.10988483 -312.44024 0 1001400 -312.44024 -312.44024 -0.21252469 -0.39120182 0.18837877 -0.43475102 -312.44024 0 1001500 -312.44024 -312.44024 -0.10786486 -0.13330694 -0.15563398 -0.034653644 -312.44024 0 1001600 -312.44024 -312.44024 -0.099392204 -0.13815427 -0.18812437 0.028102027 -312.44024 0 1001700 -312.44024 -312.44024 -0.048802752 -0.032059078 -0.041248657 -0.07310052 -312.44024 0 1001739 -312.44024 -312.44024 -0.00659441 -0.0045684938 -0.0082198936 -0.0069948427 -312.44024 0 Loop time of 18.2145 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.435369375 -312.44023665 -312.44023665 Force two-norm initial, final = 1.0721 2.72873e-05 Force max component initial, final = 0.991236 9.9893e-06 Final line search alpha, max atom move = 1 9.9893e-06 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.227 | 16.227 | 16.227 | 0.0 | 89.09 Neigh | 0.66253 | 0.66253 | 0.66253 | 0.0 | 3.64 Comm | 0.33427 | 0.33427 | 0.33427 | 0.0 | 1.84 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.002434 | 0.002434 | 0.002434 | 0.0 | 0.01 Other | | 0.9881 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 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 : 1001739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001739 -312.5623 -312.5623 -156.66682 259.80363 79.602226 -809.4063 -312.5623 0 1001800 -312.56705 -312.56705 -40.281195 -64.085844 -52.830805 -3.9269345 -312.56705 0 1001900 -312.56731 -312.56731 4.873705 8.6594918 -0.42322879 6.3848519 -312.56731 0 1002000 -312.56732 -312.56732 2.6016771 3.0863493 0.69677622 4.0219059 -312.56732 0 1002100 -312.56732 -312.56732 -0.1489118 0.62761584 -0.45373781 -0.62061343 -312.56732 0 1002200 -312.56732 -312.56732 0.086150213 -0.66655372 0.2345399 0.69046446 -312.56732 0 1002300 -312.56732 -312.56732 0.68086568 -0.16730449 0.92486921 1.2850323 -312.56732 0 1002400 -312.56732 -312.56732 -0.17738021 -0.28719119 -0.0047056465 -0.2402438 -312.56732 0 1002482 -312.56732 -312.56732 -6.097019e-05 0.0015485175 0.0026166666 -0.0043480947 -312.56732 0 Loop time of 12.6313 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.562295565 -312.567323738 -312.567323738 Force two-norm initial, final = 1.07427 1.09473e-05 Force max component initial, final = 0.98354 5.28462e-06 Final line search alpha, max atom move = 1 5.28462e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.196 | 11.196 | 11.196 | 0.0 | 88.63 Neigh | 0.37241 | 0.37241 | 0.37241 | 0.0 | 2.95 Comm | 0.34558 | 0.34558 | 0.34558 | 0.0 | 2.74 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.17 Other | | 0.6954 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 1002482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002482 -312.68986 -312.68986 -154.93432 233.40043 105.60901 -803.8124 -312.68986 0 1002500 -312.69395 -312.69395 14.169344 63.758349 -60.783638 39.533321 -312.69395 0 1002600 -312.69489 -312.69489 0.42725043 29.413144 -22.931112 -5.2002803 -312.69489 0 1002700 -312.69499 -312.69499 -5.0907437 -20.199341 -0.25376783 5.1808781 -312.69499 0 1002800 -312.69499 -312.69499 -0.015948843 -0.48525693 0.4473184 -0.0099080012 -312.69499 0 1002900 -312.695 -312.695 -0.13659083 -0.15257858 -0.15955463 -0.09763929 -312.695 0 1003000 -312.695 -312.695 -0.001380797 0.0023514286 -0.013896291 0.0074024714 -312.695 0 1003100 -312.695 -312.695 -0.00022416429 -7.424781e-05 -0.00032058166 -0.0002776634 -312.695 0 1003200 -312.695 -312.695 2.8846426e-07 6.0396931e-06 5.6713523e-06 -1.0845653e-05 -312.695 0 1003257 -312.695 -312.695 -1.1011616e-08 -6.7604332e-09 -1.0534443e-08 -1.5739972e-08 -312.695 0 Loop time of 13.6599 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.689864692 -312.694995134 -312.694995134 Force two-norm initial, final = 1.06255 1.56444e-10 Force max component initial, final = 0.976478 3.54607e-11 Final line search alpha, max atom move = 1 3.54607e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 86.41 Neigh | 0.70592 | 0.70592 | 0.70592 | 0.0 | 5.17 Comm | 0.20331 | 0.20331 | 0.20331 | 0.0 | 1.49 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.16 Other | | 0.9251 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 1003257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003257 -312.81211 -312.81211 -145.71685 186.51314 135.92827 -759.59197 -312.81211 0 1003300 -312.81645 -312.81645 36.839611 11.401326 36.531872 62.585634 -312.81645 0 1003400 -312.81682 -312.81682 -8.8625495 8.5905896 -18.762227 -16.416012 -312.81682 0 1003500 -312.81686 -312.81686 0.62011374 0.66963642 0.6897375 0.50096731 -312.81686 0 1003600 -312.81686 -312.81686 -0.33644338 -0.21470681 -0.36339944 -0.43122388 -312.81686 0 1003700 -312.81686 -312.81686 0.0017691537 0.0061331244 -0.00031183908 -0.00051382436 -312.81686 0 1003800 -312.81686 -312.81686 0.00088028517 0.001064245 0.00010106563 0.0014755449 -312.81686 0 1003862 -312.81686 -312.81686 6.2527124e-05 -0.00013181825 0.00016956576 0.00014983386 -312.81686 0 Loop time of 10.7706 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.812112539 -312.816856031 -312.816856031 Force two-norm initial, final = 1.00095 3.24263e-07 Force max component initial, final = 0.922519 2.05882e-07 Final line search alpha, max atom move = 1 2.05882e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3368 | 9.3368 | 9.3368 | 0.0 | 86.69 Neigh | 0.68411 | 0.68411 | 0.68411 | 0.0 | 6.35 Comm | 0.2256 | 0.2256 | 0.2256 | 0.0 | 2.09 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.01 Other | | 0.5224 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1003862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003862 -312.92282 -312.92282 -157.12731 90.125182 184.06953 -745.57665 -312.92282 0 1003900 -312.9269 -312.9269 22.943749 40.807076 -50.552898 78.577069 -312.9269 0 1004000 -312.92754 -312.92754 -1.3692214 1.1300581 1.6849268 -6.9226492 -312.92754 0 1004100 -312.92755 -312.92755 0.15465675 1.7780067 -1.5264278 0.2123913 -312.92755 0 1004200 -312.92755 -312.92755 -0.036866027 1.4525263 -0.18025306 -1.3828713 -312.92755 0 1004300 -312.92755 -312.92755 -0.10759535 -0.058475452 -0.166432 -0.097878606 -312.92755 0 1004395 -312.92755 -312.92755 -1.1604756e-05 0.00024387259 -6.5701846e-05 -0.00021298501 -312.92755 0 Loop time of 9.35488 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.922821299 -312.927550901 -312.927550901 Force two-norm initial, final = 0.970852 2.55153e-06 Force max component initial, final = 0.905285 5.3642e-07 Final line search alpha, max atom move = 1 5.3642e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0574 | 8.0574 | 8.0574 | 0.0 | 86.13 Neigh | 0.63195 | 0.63195 | 0.63195 | 0.0 | 6.76 Comm | 0.15789 | 0.15789 | 0.15789 | 0.0 | 1.69 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.01 Other | | 0.5062 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1004395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004395 -313.01798 -313.01798 -124.26738 -8.6452357 208.39524 -572.55213 -313.01798 0 1004400 -313.01986 -313.01986 -78.338281 22.929415 -55.835807 -202.10845 -313.01986 0 1004500 -313.02157 -313.02157 2.4315482 5.6573207 10.19429 -8.5569659 -313.02157 0 1004600 -313.02162 -313.02162 -0.45633715 -0.95176822 -0.64145704 0.2242138 -313.02162 0 1004700 -313.02163 -313.02163 -0.21845642 -1.9084973 0.62706884 0.62605922 -313.02163 0 1004800 -313.02163 -313.02163 0.11478369 -0.65401984 0.37975571 0.6186152 -313.02163 0 1004900 -313.02163 -313.02163 -0.08470789 -0.050583968 -0.11490795 -0.088631748 -313.02163 0 1005000 -313.02163 -313.02163 0.014752781 0.03025654 0.012454625 0.0015471776 -313.02163 0 1005005 -313.02163 -313.02163 -0.019815882 -0.015019804 -0.027841844 -0.016585997 -313.02163 0 Loop time of 10.8299 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 = -313.017975155 -313.021626739 -313.021626739 Force two-norm initial, final = 0.767961 4.48467e-05 Force max component initial, final = 0.694979 3.37798e-05 Final line search alpha, max atom move = 1 3.37798e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.452 | 9.452 | 9.452 | 0.0 | 87.28 Neigh | 0.55916 | 0.55916 | 0.55916 | 0.0 | 5.16 Comm | 0.27782 | 0.27782 | 0.27782 | 0.0 | 2.57 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.01 Other | | 0.5393 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 132 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005005 -313.0916 -313.0916 -113.34045 -91.298732 257.4987 -506.22132 -313.0916 0 1005100 -313.0934 -313.0934 -9.4303938 0.6340261 -8.4223513 -20.502856 -313.0934 0 1005200 -313.09345 -313.09345 3.1901523 5.0994108 2.6473945 1.8236517 -313.09345 0 1005300 -313.09345 -313.09345 0.99699738 -2.0714464 6.4992238 -1.4367852 -313.09345 0 1005400 -313.09345 -313.09345 -0.21600836 -0.33648597 -0.27321548 -0.038323619 -313.09345 0 1005500 -313.09345 -313.09345 -0.0027139918 -0.0009681702 -0.0028493607 -0.0043244444 -313.09345 0 1005576 -313.09345 -313.09345 -0.00010839065 -0.00036466001 -0.00033364274 0.0003731308 -313.09345 0 Loop time of 10.0114 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.091597885 -313.093452305 -313.093452305 Force two-norm initial, final = 0.715803 7.6474e-07 Force max component initial, final = 0.614263 4.52848e-07 Final line search alpha, max atom move = 1 4.52848e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.613 | 8.613 | 8.613 | 0.0 | 86.03 Neigh | 0.43986 | 0.43986 | 0.43986 | 0.0 | 4.39 Comm | 0.29376 | 0.29376 | 0.29376 | 0.0 | 2.93 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.01 Other | | 0.6633 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1005576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005576 -313.13637 -313.13637 -92.684659 -172.73336 259.53836 -364.85897 -313.13637 0 1005600 -313.13713 -313.13713 -7.3476432 35.434287 -17.011688 -40.465528 -313.13713 0 1005700 -313.13729 -313.13729 1.8681991 5.0868524 0.14418224 0.37356277 -313.13729 0 1005800 -313.1373 -313.1373 -0.69693284 -1.8508352 -0.53070407 0.29074079 -313.1373 0 1005900 -313.1373 -313.1373 0.63307449 1.0199621 -0.10888657 0.98814795 -313.1373 0 1006000 -313.1373 -313.1373 0.19317254 0.16226943 0.33652067 0.080727516 -313.1373 0 1006100 -313.1373 -313.1373 0.24166771 0.26047305 0.43837083 0.026159261 -313.1373 0 1006200 -313.1373 -313.1373 0.038878646 0.087560643 0.10204449 -0.072969191 -313.1373 0 1006300 -313.1373 -313.1373 0.060531165 0.69812448 -0.21152239 -0.3050086 -313.1373 0 1006400 -313.1373 -313.1373 0.02717441 0.050577751 0.020204721 0.010740758 -313.1373 0 1006500 -313.1373 -313.1373 -0.0010400238 0.00044204443 -0.0029626855 -0.00059943041 -313.1373 0 1006600 -313.1373 -313.1373 3.2035096e-05 8.5281187e-05 2.9603077e-05 -1.8778974e-05 -313.1373 0 1006700 -313.1373 -313.1373 -2.7116021e-08 -3.1815324e-08 -2.6581665e-08 -2.2951075e-08 -313.1373 0 1006783 -313.1373 -313.1373 -7.0171088e-09 -5.5555769e-09 -1.1749118e-08 -3.7466312e-09 -313.1373 0 Loop time of 20.2462 on 1 procs for 1207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.136369441 -313.137299632 -313.137299632 Force two-norm initial, final = 0.59118 2.4543e-11 Force max component initial, final = 0.442659 1.42489e-11 Final line search alpha, max atom move = 1 1.42489e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.431 | 18.431 | 18.431 | 0.0 | 91.03 Neigh | 0.22094 | 0.22094 | 0.22094 | 0.0 | 1.09 Comm | 0.38097 | 0.38097 | 0.38097 | 0.0 | 1.88 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.002728 | 0.002728 | 0.002728 | 0.0 | 0.01 Other | | 1.211 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 52 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 : 1006783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006783 -313.15255 -313.15255 -44.813134 -267.64111 260.45488 -127.25317 -313.15255 0 1006800 -313.15273 -313.15273 1.4131038 -13.147535 7.441052 9.9457944 -313.15273 0 1006900 -313.15276 -313.15276 -0.20261696 -0.39592704 -0.34089769 0.12897384 -313.15276 0 1007000 -313.15276 -313.15276 -0.011380706 0.024892393 0.021256326 -0.080290838 -313.15276 0 1007100 -313.15276 -313.15276 -0.025787254 -0.009060165 -0.017540342 -0.050761255 -313.15276 0 1007200 -313.15276 -313.15276 0.036668452 0.017260704 -0.00406206 0.096806713 -313.15276 0 1007261 -313.15276 -313.15276 -0.0040741088 -0.0060210805 -0.0034248604 -0.0027763854 -313.15276 0 Loop time of 8.06182 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.152552135 -313.152756699 -313.152756699 Force two-norm initial, final = 0.480337 9.07228e-06 Force max component initial, final = 0.32467 7.30547e-06 Final line search alpha, max atom move = 1 7.30547e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3795 | 7.3795 | 7.3795 | 0.0 | 91.54 Neigh | 0.18495 | 0.18495 | 0.18495 | 0.0 | 2.29 Comm | 0.18212 | 0.18212 | 0.18212 | 0.0 | 2.26 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.037703 | 0.037703 | 0.037703 | 0.0 | 0.47 Other | | 0.2774 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007261 -313.14325 -313.14325 -68.574676 -386.85554 192.51 -11.378479 -313.14325 0 1007300 -313.14338 -313.14338 0.33946795 0.24556769 0.79378188 -0.020945733 -313.14338 0 1007400 -313.14338 -313.14338 0.33036233 0.27414366 0.26759645 0.44934688 -313.14338 0 1007500 -313.14338 -313.14338 0.083581361 0.18533295 0.25583744 -0.1904263 -313.14338 0 1007600 -313.14338 -313.14338 0.0036404272 -0.0009272522 -0.016051782 0.027900316 -313.14338 0 1007700 -313.14338 -313.14338 -2.9747391e-06 2.0620164e-05 2.9953785e-05 -5.9498166e-05 -313.14338 0 1007800 -313.14338 -313.14338 1.9110944e-08 -7.2444352e-09 9.844957e-10 6.3592771e-08 -313.14338 0 1007862 -313.14338 -313.14338 5.6084532e-09 1.0432764e-08 6.5281362e-09 -1.355404e-10 -313.14338 0 Loop time of 9.98201 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.143249497 -313.143377296 -313.143377296 Force two-norm initial, final = 0.524671 1.98211e-11 Force max component initial, final = 0.469258 1.26582e-11 Final line search alpha, max atom move = 1 1.26582e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1963 | 9.1963 | 9.1963 | 0.0 | 92.13 Neigh | 0.027408 | 0.027408 | 0.027408 | 0.0 | 0.27 Comm | 0.22371 | 0.22371 | 0.22371 | 0.0 | 2.24 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.533 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007862 -313.11394 -313.11394 23.119698 -332.06752 249.94831 151.47831 -313.11394 0 1007900 -313.1143 -313.1143 3.8603039 10.453439 2.2050687 -1.0775958 -313.1143 0 1008000 -313.11432 -313.11432 -0.97052213 -1.8514897 -2.1236395 1.0635628 -313.11432 0 1008100 -313.11432 -313.11432 0.62153829 0.030187544 1.3482961 0.48613119 -313.11432 0 1008200 -313.11432 -313.11432 0.014187247 -0.006077668 0.015366466 0.033272945 -313.11432 0 1008300 -313.11432 -313.11432 0.00071548641 0.0010671123 0.0005462768 0.00053307009 -313.11432 0 1008400 -313.11432 -313.11432 6.958948e-07 -1.3435391e-06 3.0035764e-06 4.2764707e-07 -313.11432 0 1008421 -313.11432 -313.11432 1.2779606e-07 2.032983e-07 2.201715e-07 -4.008163e-08 -313.11432 0 Loop time of 9.42306 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.113938671 -313.114317531 -313.114317531 Force two-norm initial, final = 0.540359 4.01287e-10 Force max component initial, final = 0.402763 2.66985e-10 Final line search alpha, max atom move = 1 2.66985e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7129 | 8.7129 | 8.7129 | 0.0 | 92.46 Neigh | 0.097844 | 0.097844 | 0.097844 | 0.0 | 1.04 Comm | 0.13347 | 0.13347 | 0.13347 | 0.0 | 1.42 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.01 Other | | 0.4774 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008421 -313.07223 -313.07223 65.071258 -303.50123 236.442 262.273 -313.07223 0 1008500 -313.07289 -313.07289 -0.90169115 0.52384616 -1.3173195 -1.9116001 -313.07289 0 1008600 -313.0729 -313.0729 0.60737111 0.90301255 0.49369148 0.4254093 -313.0729 0 1008700 -313.0729 -313.0729 -0.79384585 -0.7322535 -1.2592424 -0.39004163 -313.0729 0 1008800 -313.0729 -313.0729 0.10133144 0.028264711 -0.15695032 0.43267994 -313.0729 0 1008900 -313.0729 -313.0729 -0.11021513 0.24295449 -0.19782458 -0.37577529 -313.0729 0 1009000 -313.0729 -313.0729 -0.010482657 -0.087367169 -0.0011140334 0.05703323 -313.0729 0 1009100 -313.0729 -313.0729 0.14210413 0.099761248 0.20224988 0.12430128 -313.0729 0 1009149 -313.0729 -313.0729 -0.0021249568 -0.026004199 0.02298233 -0.0033530012 -313.0729 0 Loop time of 12.3839 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.072232102 -313.072899737 -313.072899737 Force two-norm initial, final = 0.572706 4.74556e-05 Force max component initial, final = 0.36814 3.15548e-05 Final line search alpha, max atom move = 1 3.15548e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.038 | 11.038 | 11.038 | 0.0 | 89.14 Neigh | 0.40479 | 0.40479 | 0.40479 | 0.0 | 3.27 Comm | 0.19732 | 0.19732 | 0.19732 | 0.0 | 1.59 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.18 Other | | 0.7211 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1009149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009149 -313.02547 -313.02547 165.11485 -224.2027 262.88109 456.66616 -313.02547 0 1009200 -313.02661 -313.02661 -20.02138 -29.135737 -17.197758 -13.730643 -313.02661 0 1009300 -313.02669 -313.02669 2.8495269 2.4363239 4.5891514 1.5231054 -313.02669 0 1009400 -313.0267 -313.0267 2.7587411 0.49170391 3.4851297 4.2993896 -313.0267 0 1009500 -313.0267 -313.0267 0.27484465 0.11878493 0.39686173 0.3088873 -313.0267 0 1009600 -313.0267 -313.0267 0.01003995 -0.083011538 0.03533555 0.077795838 -313.0267 0 1009700 -313.0267 -313.0267 0.0010263402 0.0012206412 0.0018734512 -1.5071852e-05 -313.0267 0 1009800 -313.0267 -313.0267 4.8439068e-05 1.078794e-05 9.344424e-05 4.1085025e-05 -313.0267 0 1009900 -313.0267 -313.0267 -3.8517471e-06 -4.8803248e-06 -1.4809896e-05 8.1349792e-06 -313.0267 0 1009945 -313.0267 -313.0267 4.0000686e-08 2.3824183e-08 5.2631092e-08 4.3546784e-08 -313.0267 0 Loop time of 13.6211 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.025472166 -313.026697424 -313.026697424 Force two-norm initial, final = 0.704657 8.83887e-11 Force max component initial, final = 0.553974 6.3848e-11 Final line search alpha, max atom move = 1 6.3848e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.353 | 12.353 | 12.353 | 0.0 | 90.69 Neigh | 0.42018 | 0.42018 | 0.42018 | 0.0 | 3.08 Comm | 0.2391 | 0.2391 | 0.2391 | 0.0 | 1.76 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.02214 | 0.02214 | 0.02214 | 0.0 | 0.16 Other | | 0.5863 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 80 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 : 1009945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009945 -312.98061 -312.98061 108.97869 -289.45324 221.60438 394.78492 -312.98061 0 1010000 -312.9816 -312.9816 7.4943915 -35.605552 32.671534 25.417193 -312.9816 0 1010100 -312.98167 -312.98167 2.0228638 -2.373285 2.4506022 5.9912741 -312.98167 0 1010200 -312.98167 -312.98167 0.08031298 -0.15379034 3.2456843 -2.850955 -312.98167 0 1010300 -312.98167 -312.98167 0.068989956 -0.12385948 0.10771587 0.22311348 -312.98167 0 1010400 -312.98167 -312.98167 -0.00070427744 -0.00053333548 -0.0010571055 -0.00052239132 -312.98167 0 1010500 -312.98167 -312.98167 3.5132465e-06 4.106366e-05 3.9216339e-05 -6.974026e-05 -312.98167 0 1010579 -312.98167 -312.98167 -6.9422339e-07 -1.1797569e-05 1.2642801e-05 -2.9279021e-06 -312.98167 0 Loop time of 10.9561 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.980605603 -312.981672881 -312.981672881 Force two-norm initial, final = 0.661657 2.142e-08 Force max component initial, final = 0.479014 1.53397e-08 Final line search alpha, max atom move = 1 1.53397e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6301 | 9.6301 | 9.6301 | 0.0 | 87.90 Neigh | 0.45582 | 0.45582 | 0.45582 | 0.0 | 4.16 Comm | 0.27602 | 0.27602 | 0.27602 | 0.0 | 2.52 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.01 Other | | 0.5925 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 1010579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010579 -312.94209 -312.94209 59.810316 -313.33959 170.00817 322.76237 -312.94209 0 1010600 -312.9427 -312.9427 20.113906 56.579378 -41.344257 45.106598 -312.9427 0 1010700 -312.94284 -312.94284 -9.7123484 -13.572615 -15.403585 -0.16084487 -312.94284 0 1010800 -312.94286 -312.94286 -0.32791939 -1.3128557 0.10385226 0.2252453 -312.94286 0 1010900 -312.94287 -312.94287 -1.5508411 -4.3230985 -0.60596499 0.27654018 -312.94287 0 1011000 -312.94287 -312.94287 -0.83003956 -0.42971915 -1.2362925 -0.824107 -312.94287 0 1011100 -312.94287 -312.94287 -0.035402461 -0.022495231 -0.059372373 -0.024339778 -312.94287 0 1011200 -312.94287 -312.94287 0.0015254295 0.00091506699 0.0034079121 0.00025330955 -312.94287 0 1011281 -312.94287 -312.94287 6.2149735e-05 3.6321425e-05 1.9976664e-05 0.00013015112 -312.94287 0 Loop time of 11.9096 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.942089244 -312.942870798 -312.942870798 Force two-norm initial, final = 0.591321 2.82963e-07 Force max component initial, final = 0.391683 1.57923e-07 Final line search alpha, max atom move = 1 1.57923e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.782 | 10.782 | 10.782 | 0.0 | 90.53 Neigh | 0.34716 | 0.34716 | 0.34716 | 0.0 | 2.91 Comm | 0.22079 | 0.22079 | 0.22079 | 0.0 | 1.85 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.01 Other | | 0.5582 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011281 -312.91262 -312.91262 75.432877 -192.01787 124.20884 294.10766 -312.91262 0 1011300 -312.91304 -312.91304 12.598277 18.979109 12.70312 6.1126026 -312.91304 0 1011400 -312.91315 -312.91315 -3.1519733 -4.1457589 -1.036799 -4.273362 -312.91315 0 1011500 -312.91316 -312.91316 -1.8312863 0.97873806 -8.3226958 1.8500989 -312.91316 0 1011600 -312.91317 -312.91317 1.0726234 1.6263869 1.2971208 0.29436235 -312.91317 0 1011700 -312.91317 -312.91317 -0.40324451 -1.1785584 -0.054990032 0.023814889 -312.91317 0 1011800 -312.91317 -312.91317 -0.58439212 -0.73243907 -0.30390194 -0.71683535 -312.91317 0 1011900 -312.91317 -312.91317 -0.40805445 -0.39673825 -0.23426867 -0.59315644 -312.91317 0 1012000 -312.91317 -312.91317 0.009909588 -0.029463273 0.03708977 0.022102267 -312.91317 0 1012100 -312.91317 -312.91317 0.019345928 -0.014325109 0.05378779 0.018575103 -312.91317 0 1012142 -312.91317 -312.91317 0.0018170514 0.0084526417 0.00040938597 -0.0034108733 -312.91317 0 Loop time of 14.6075 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.912615282 -312.913170097 -312.913170097 Force two-norm initial, final = 0.458855 1.41987e-05 Force max component initial, final = 0.35696 1.0262e-05 Final line search alpha, max atom move = 1 1.0262e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.303 | 13.303 | 13.303 | 0.0 | 91.07 Neigh | 0.23916 | 0.23916 | 0.23916 | 0.0 | 1.64 Comm | 0.27052 | 0.27052 | 0.27052 | 0.0 | 1.85 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.01 Other | | 0.7927 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 1012142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012142 -312.89435 -312.89435 48.423318 -127.09984 86.469052 185.90074 -312.89435 0 1012200 -312.89455 -312.89455 -6.1708869 -0.68623516 -11.799718 -6.0267071 -312.89455 0 1012300 -312.89456 -312.89456 0.69975859 0.26220535 2.0479118 -0.21084136 -312.89456 0 1012400 -312.89456 -312.89456 -0.20684142 -0.74804218 0.53168328 -0.40416535 -312.89456 0 1012500 -312.89456 -312.89456 0.27574838 0.37042952 0.31887029 0.13794533 -312.89456 0 1012600 -312.89456 -312.89456 -0.060017028 -0.0850785 -0.055125841 -0.039846741 -312.89456 0 1012700 -312.89456 -312.89456 -0.0009892648 -0.0032163341 0.0056800213 -0.0054314817 -312.89456 0 1012800 -312.89456 -312.89456 2.3348928e-05 0.0016030264 -6.2945287e-06 -0.0015266851 -312.89456 0 1012900 -312.89456 -312.89456 -9.7095693e-06 -9.5593289e-06 -9.582526e-06 -9.9868531e-06 -312.89456 0 1012930 -312.89456 -312.89456 6.4135299e-09 -1.9212996e-08 3.8217735e-08 2.3585073e-10 -312.89456 0 Loop time of 13.2144 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 = -312.894346046 -312.894563152 -312.894563152 Force two-norm initial, final = 0.297392 1.40986e-10 Force max component initial, final = 0.225656 4.63909e-11 Final line search alpha, max atom move = 1 4.63909e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.967 | 11.967 | 11.967 | 0.0 | 90.56 Neigh | 0.22895 | 0.22895 | 0.22895 | 0.0 | 1.73 Comm | 0.23574 | 0.23574 | 0.23574 | 0.0 | 1.78 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.17 Other | | 0.7602 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1012930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012930 -312.88832 -312.88832 33.506154 29.395082 24.961507 46.161874 -312.88832 0 1013000 -312.88835 -312.88835 0.64130375 0.61352714 0.44915667 0.86122745 -312.88835 0 1013100 -312.88835 -312.88835 0.70272986 0.62379863 0.89058303 0.59380792 -312.88835 0 1013200 -312.88835 -312.88835 -0.023168607 0.38997487 0.031134483 -0.49061517 -312.88835 0 1013300 -312.88835 -312.88835 -0.04947162 0.053254923 -0.42628361 0.22461383 -312.88835 0 1013400 -312.88835 -312.88835 0.0019096951 0.040028395 0.011776416 -0.046075726 -312.88835 0 1013500 -312.88835 -312.88835 -0.0070589191 -0.011731788 -0.009616847 0.00017187743 -312.88835 0 1013600 -312.88835 -312.88835 0.0039697297 0.0041572654 -0.0018028081 0.0095547316 -312.88835 0 1013700 -312.88835 -312.88835 3.9512874e-05 0.00067013308 -0.00057935438 2.7759922e-05 -312.88835 0 1013740 -312.88835 -312.88835 -2.3623741e-06 -2.4230174e-06 -1.9703096e-06 -2.6937952e-06 -312.88835 0 Loop time of 13.3759 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.888324695 -312.888350931 -312.888350931 Force two-norm initial, final = 0.0760212 5.03195e-09 Force max component initial, final = 0.0560376 3.27018e-09 Final line search alpha, max atom move = 1 3.27018e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 91.15 Neigh | 0.049606 | 0.049606 | 0.049606 | 0.0 | 0.37 Comm | 0.33672 | 0.33672 | 0.33672 | 0.0 | 2.52 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0016966 | 0.0016966 | 0.0016966 | 0.0 | 0.01 Other | | 0.7956 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013740 -312.89616 -312.89616 -38.154131 -37.47242 -23.659155 -53.330818 -312.89616 0 1013800 -312.89619 -312.89619 0.2821489 -0.27074067 0.99190215 0.12528522 -312.89619 0 1013900 -312.89619 -312.89619 0.56353697 0.15862714 0.92846731 0.60351647 -312.89619 0 1014000 -312.89619 -312.89619 0.18325422 0.14366174 0.064527199 0.34157372 -312.89619 0 1014100 -312.89619 -312.89619 -0.14962929 -0.21424717 -0.016351106 -0.21828958 -312.89619 0 1014200 -312.89619 -312.89619 -0.079894573 -0.051618516 -0.09590267 -0.092162532 -312.89619 0 1014300 -312.89619 -312.89619 -3.6685343e-05 0.00077832711 -0.001330876 0.00044249288 -312.89619 0 1014400 -312.89619 -312.89619 1.0600138e-05 1.1277372e-05 7.3415696e-06 1.3181472e-05 -312.89619 0 1014500 -312.89619 -312.89619 4.0702198e-08 1.0087952e-07 4.3018558e-08 -2.1791482e-08 -312.89619 0 1014600 -312.89619 -312.89619 1.0477703e-08 -1.9898868e-08 2.5502991e-08 2.5828986e-08 -312.89619 0 1014700 -312.89619 -312.89619 -9.6533935e-10 -1.7544406e-09 -1.0298341e-10 -1.038594e-09 -312.89619 0 Loop time of 15.8848 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.89616163 -312.896185931 -312.896185931 Force two-norm initial, final = 0.0862682 3.82311e-12 Force max component initial, final = 0.0647432 2.12983e-12 Final line search alpha, max atom move = 1 2.12983e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.625 | 14.625 | 14.625 | 0.0 | 92.07 Neigh | 0.096564 | 0.096564 | 0.096564 | 0.0 | 0.61 Comm | 0.22225 | 0.22225 | 0.22225 | 0.0 | 1.40 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0019841 | 0.0019841 | 0.0019841 | 0.0 | 0.01 Other | | 0.9383 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014700 -312.91698 -312.91698 -54.171009 74.958881 -80.663749 -156.80816 -312.91698 0 1014800 -312.91715 -312.91715 2.73978 6.2408372 2.8933094 -0.91480664 -312.91715 0 1014900 -312.91715 -312.91715 -0.95732584 0.38097295 -2.9432313 -0.30971915 -312.91715 0 1015000 -312.91715 -312.91715 0.23815228 -0.34181447 0.3209145 0.73535682 -312.91715 0 1015100 -312.91715 -312.91715 -0.36519568 -0.18285419 0.012334924 -0.92506778 -312.91715 0 1015200 -312.91715 -312.91715 -0.0027028253 0.0086328944 0.015146992 -0.031888363 -312.91715 0 1015300 -312.91715 -312.91715 -0.00019140474 0.00072050263 -0.00077611619 -0.00051860065 -312.91715 0 1015400 -312.91715 -312.91715 -0.00030974595 -6.1201763e-05 -0.00028008331 -0.00058795279 -312.91715 0 1015467 -312.91715 -312.91715 2.1757776e-08 9.9615609e-08 -4.1927789e-07 3.8493561e-07 -312.91715 0 Loop time of 12.9452 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.916976668 -312.917153697 -312.917153697 Force two-norm initial, final = 0.237424 1.01142e-09 Force max component initial, final = 0.190354 5.08962e-10 Final line search alpha, max atom move = 1 5.08962e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 89.14 Neigh | 0.29708 | 0.29708 | 0.29708 | 0.0 | 2.29 Comm | 0.23585 | 0.23585 | 0.23585 | 0.0 | 1.82 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.042427 | 0.042427 | 0.042427 | 0.0 | 0.33 Other | | 0.8299 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 1015467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015467 -312.94931 -312.94931 -68.008119 152.29896 -127.61516 -228.70816 -312.94931 0 1015500 -312.94966 -312.94966 19.509074 24.034002 11.044138 23.449082 -312.94966 0 1015600 -312.9497 -312.9497 1.2194867 0.49648644 2.3737642 0.78820954 -312.9497 0 1015700 -312.9497 -312.9497 0.27457924 -0.20651714 0.50352939 0.52672546 -312.9497 0 1015800 -312.9497 -312.9497 -0.0078002812 -0.0098325655 -0.0067362684 -0.0068320097 -312.9497 0 1015900 -312.9497 -312.9497 2.0199912e-05 0.00015933253 0.00013159845 -0.00023033124 -312.9497 0 1015987 -312.9497 -312.9497 -1.6172035e-08 5.7474831e-09 -4.1244266e-08 -1.3019323e-08 -312.9497 0 Loop time of 8.8677 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 = -312.949312759 -312.949700138 -312.949700138 Force two-norm initial, final = 0.374816 7.06108e-11 Force max component initial, final = 0.277614 5.00638e-11 Final line search alpha, max atom move = 1 5.00638e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7672 | 7.7672 | 7.7672 | 0.0 | 87.59 Neigh | 0.37744 | 0.37744 | 0.37744 | 0.0 | 4.26 Comm | 0.15709 | 0.15709 | 0.15709 | 0.0 | 1.77 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.01 Other | | 0.5648 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 54 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 : 1015987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015987 -312.99037 -312.99037 -51.014764 262.43479 -162.69078 -252.78829 -312.99037 0 1016000 -312.99083 -312.99083 -29.230526 -17.179741 -79.626618 9.1147808 -312.99083 0 1016100 -312.99093 -312.99093 -2.0859466 -2.6883376 -10.842887 7.2733848 -312.99093 0 1016200 -312.99094 -312.99094 0.17105801 -0.49215845 0.22969675 0.77563574 -312.99094 0 1016300 -312.99094 -312.99094 -0.15497973 -0.57274724 -0.52972173 0.63752979 -312.99094 0 1016400 -312.99094 -312.99094 0.0011072452 -0.0034208476 0.012964771 -0.0062221878 -312.99094 0 1016500 -312.99094 -312.99094 -7.8153131e-05 0.00079233124 0.001766803 -0.0027935936 -312.99094 0 1016600 -312.99094 -312.99094 3.230166e-06 1.3557406e-05 4.8110101e-06 -8.6779185e-06 -312.99094 0 1016700 -312.99094 -312.99094 -2.5534252e-07 -5.117099e-07 -3.9561357e-07 1.4129591e-07 -312.99094 0 1016735 -312.99094 -312.99094 3.6170327e-08 -4.9592718e-08 1.4308423e-07 1.5019469e-08 -312.99094 0 Loop time of 12.748 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 = -312.990368419 -312.99093631 -312.99093631 Force two-norm initial, final = 0.492559 3.11631e-10 Force max component initial, final = 0.318522 1.73677e-10 Final line search alpha, max atom move = 1 1.73677e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 89.06 Neigh | 0.41157 | 0.41157 | 0.41157 | 0.0 | 3.23 Comm | 0.29344 | 0.29344 | 0.29344 | 0.0 | 2.30 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.01 Other | | 0.6874 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 1016735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016735 -313.03671 -313.03671 -97.306606 246.76396 -220.89186 -317.79192 -313.03671 0 1016800 -313.0375 -313.0375 -11.287121 -4.7349572 -4.455153 -24.671254 -313.0375 0 1016900 -313.03754 -313.03754 0.42626609 -2.6368827 -0.37075245 4.2864335 -313.03754 0 1017000 -313.03754 -313.03754 -0.17562678 -0.15291582 0.10807119 -0.48203571 -313.03754 0 1017100 -313.03754 -313.03754 0.17762148 0.21328162 0.31584328 0.0037395493 -313.03754 0 1017180 -313.03754 -313.03754 0.0024271787 0.0026009202 0.0027368706 0.0019437453 -313.03754 0 Loop time of 7.6619 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.036706789 -313.037536998 -313.037536998 Force two-norm initial, final = 0.566959 6.92458e-06 Force max component initial, final = 0.385681 3.3217e-06 Final line search alpha, max atom move = 1 3.3217e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8492 | 6.8492 | 6.8492 | 0.0 | 89.39 Neigh | 0.22673 | 0.22673 | 0.22673 | 0.0 | 2.96 Comm | 0.18633 | 0.18633 | 0.18633 | 0.0 | 2.43 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.01 Other | | 0.3986 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017180 -313.08437 -313.08437 -98.830918 280.44703 -257.18113 -319.75865 -313.08437 0 1017200 -313.08507 -313.08507 -5.6212384 14.970563 -38.737498 6.9032195 -313.08507 0 1017300 -313.08524 -313.08524 0.22403104 -4.8295136 0.89194382 4.6096629 -313.08524 0 1017400 -313.08525 -313.08525 -0.77812932 -0.62968271 -1.1285729 -0.57613231 -313.08525 0 1017500 -313.08525 -313.08525 -0.55575361 -0.49435188 -0.75539681 -0.41751214 -313.08525 0 1017600 -313.08525 -313.08525 -0.38307018 -0.40194709 -0.64651456 -0.10074888 -313.08525 0 1017700 -313.08525 -313.08525 0.034988457 -0.012318991 -0.1145817 0.23186606 -313.08525 0 1017800 -313.08525 -313.08525 0.18851162 0.15011183 0.22119937 0.19422368 -313.08525 0 1017900 -313.08525 -313.08525 0.00084773246 -0.026638855 0.028624981 0.00055707126 -313.08525 0 1017998 -313.08525 -313.08525 4.6660523e-06 -2.2172092e-05 0.00012758103 -9.1410779e-05 -313.08525 0 Loop time of 13.8282 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.084374349 -313.08524985 -313.08524985 Force two-norm initial, final = 0.612512 1.95209e-07 Force max component initial, final = 0.388015 1.54829e-07 Final line search alpha, max atom move = 1 1.54829e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.313 | 12.313 | 12.313 | 0.0 | 89.04 Neigh | 0.37555 | 0.37555 | 0.37555 | 0.0 | 2.72 Comm | 0.39833 | 0.39833 | 0.39833 | 0.0 | 2.88 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.01 Other | | 0.7398 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 1017998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017998 -313.12608 -313.12608 -63.517285 336.76103 -273.84232 -253.47057 -313.12608 0 1018000 -313.12623 -313.12623 -35.793596 -50.843438 -36.829008 -19.708341 -313.12623 0 1018100 -313.12674 -313.12674 0.10749292 -0.11607203 -0.30713387 0.74568467 -313.12674 0 1018200 -313.12674 -313.12674 -0.10628135 -0.30000572 0.15258211 -0.17142044 -313.12674 0 1018300 -313.12674 -313.12674 -0.16024674 -0.26969984 -0.064201113 -0.14683927 -313.12674 0 1018400 -313.12674 -313.12674 -0.034282488 -0.024168745 -0.039075696 -0.039603024 -313.12674 0 1018500 -313.12674 -313.12674 -0.013207135 -0.0042575115 -0.020812782 -0.014551112 -313.12674 0 1018600 -313.12674 -313.12674 -1.1531176e-05 -9.3664032e-06 -5.5382996e-07 -2.4673296e-05 -313.12674 0 1018641 -313.12674 -313.12674 1.01865e-05 -7.8816776e-05 2.5132669e-05 8.4243607e-05 -313.12674 0 Loop time of 10.6346 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 = -313.126076702 -313.126742157 -313.126742157 Force two-norm initial, final = 0.616751 1.4386e-07 Force max component initial, final = 0.408591 1.0222e-07 Final line search alpha, max atom move = 1 1.0222e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5378 | 9.5378 | 9.5378 | 0.0 | 89.69 Neigh | 0.24384 | 0.24384 | 0.24384 | 0.0 | 2.29 Comm | 0.23121 | 0.23121 | 0.23121 | 0.0 | 2.17 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.01 Other | | 0.6202 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 37 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 : 1018641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018641 -313.15558 -313.15558 -88.915383 304.26238 -292.66491 -278.34362 -313.15558 0 1018700 -313.15611 -313.15611 -5.9971202 -8.8300144 -3.9559036 -5.2054426 -313.15611 0 1018800 -313.15613 -313.15613 2.8310413 3.7611405 4.3249093 0.40707405 -313.15613 0 1018900 -313.15613 -313.15613 0.27013856 0.10019938 0.32314841 0.38706789 -313.15613 0 1019000 -313.15613 -313.15613 1.2111023 1.2949492 0.98927342 1.3490843 -313.15613 0 1019100 -313.15613 -313.15613 0.017694818 0.091530714 -0.014441798 -0.024004463 -313.15613 0 1019200 -313.15613 -313.15613 0.0063730076 0.0035539033 0.0032168067 0.012348313 -313.15613 0 1019300 -313.15613 -313.15613 0.0035939185 0.006420181 0.0028235861 0.0015379884 -313.15613 0 1019307 -313.15613 -313.15613 -0.00082152575 -0.0077195698 0.0016141206 0.003640872 -313.15613 0 Loop time of 11.0815 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.155584322 -313.156126941 -313.156126941 Force two-norm initial, final = 0.617494 1.551e-05 Force max component initial, final = 0.369128 9.36105e-06 Final line search alpha, max atom move = 1 9.36105e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.09 | 10.09 | 10.09 | 0.0 | 91.05 Neigh | 0.20198 | 0.20198 | 0.20198 | 0.0 | 1.82 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 1.41 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.20 Other | | 0.6117 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 1019307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019307 -313.16646 -313.16646 1.1267913 343.61375 -280.89289 -59.340487 -313.16646 0 1019400 -313.16662 -313.16662 -0.89720983 2.2915183 -2.8332858 -2.149862 -313.16662 0 1019500 -313.16662 -313.16662 -0.92672575 -0.79399622 -0.73938153 -1.2467995 -313.16662 0 1019600 -313.16663 -313.16663 0.16203179 0.73239217 0.20309972 -0.44939652 -313.16663 0 1019700 -313.16663 -313.16663 -0.0076183555 -0.0058896494 0.016280232 -0.033245649 -313.16663 0 1019800 -313.16663 -313.16663 -0.0090543277 -0.0004214168 -0.018713232 -0.0080283341 -313.16663 0 1019900 -313.16663 -313.16663 -3.4645109e-05 0.00023276043 -0.00054702221 0.00021032646 -313.16663 0 1020000 -313.16663 -313.16663 -5.3852601e-06 -4.0955791e-06 -9.6733431e-06 -2.3868582e-06 -313.16663 0 1020096 -313.16663 -313.16663 -5.2426069e-09 -1.4515535e-08 -2.1294117e-08 2.0081831e-08 -313.16663 0 Loop time of 13.0739 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.166457974 -313.16662539 -313.16662539 Force two-norm initial, final = 0.543794 6.03075e-11 Force max component initial, final = 0.416819 2.58384e-11 Final line search alpha, max atom move = 1 2.58384e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.83 | 11.83 | 11.83 | 0.0 | 90.49 Neigh | 0.16802 | 0.16802 | 0.16802 | 0.0 | 1.29 Comm | 0.21834 | 0.21834 | 0.21834 | 0.0 | 1.67 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.01 Other | | 0.8553 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 1020096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020096 -313.15291 -313.15291 -10.21376 259.32268 -277.4328 -12.531159 -313.15291 0 1020100 -313.15304 -313.15304 71.693306 111.20526 57.791541 46.083113 -313.15304 0 1020200 -313.15309 -313.15309 -0.34000163 -1.6649333 0.41606968 0.22885874 -313.15309 0 1020300 -313.1531 -313.1531 -0.41930992 -0.37773579 -0.8022598 -0.077934159 -313.1531 0 1020400 -313.1531 -313.1531 0.0034330595 0.058613259 -0.023008401 -0.025305679 -313.1531 0 1020500 -313.1531 -313.1531 -0.035480014 -0.0073236547 -0.066545861 -0.032570525 -313.1531 0 1020574 -313.1531 -313.1531 -0.00036122807 -0.00064532007 0.0010888496 -0.0015272137 -313.1531 0 Loop time of 7.89169 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.152913821 -313.15309909 -313.15309909 Force two-norm initial, final = 0.462219 2.43196e-06 Force max component initial, final = 0.336539 1.85257e-06 Final line search alpha, max atom move = 1 1.85257e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1739 | 7.1739 | 7.1739 | 0.0 | 90.90 Neigh | 0.08549 | 0.08549 | 0.08549 | 0.0 | 1.08 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 1.56 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.021296 | 0.021296 | 0.021296 | 0.0 | 0.27 Other | | 0.4875 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020574 -313.11052 -313.11052 52.605434 176.6814 -275.00908 256.14399 -313.11052 0 1020600 -313.1112 -313.1112 11.074578 1.5962965 13.509052 18.118387 -313.1112 0 1020700 -313.11133 -313.11133 0.20205284 -1.4584221 -0.84662102 2.9112017 -313.11133 0 1020800 -313.11133 -313.11133 -0.36537125 0.43701228 0.86628615 -2.3994122 -313.11133 0 1020900 -313.11134 -313.11134 0.61846786 0.74147628 0.60769103 0.50623628 -313.11134 0 1021000 -313.11134 -313.11134 0.04286863 0.18432982 -0.11044178 0.054717854 -313.11134 0 1021100 -313.11134 -313.11134 0.0043549477 -0.0016794004 -0.01081896 0.025563203 -313.11134 0 1021114 -313.11134 -313.11134 0.010186623 0.017682397 0.023690208 -0.010812737 -313.11134 0 Loop time of 9.25679 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 = -313.110523055 -313.111335389 -313.111335389 Force two-norm initial, final = 0.512538 3.83257e-05 Force max component initial, final = 0.333594 2.87479e-05 Final line search alpha, max atom move = 1 2.87479e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1517 | 8.1517 | 8.1517 | 0.0 | 88.06 Neigh | 0.4181 | 0.4181 | 0.4181 | 0.0 | 4.52 Comm | 0.22874 | 0.22874 | 0.22874 | 0.0 | 2.47 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.01 Other | | 0.457 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 1021114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021114 -313.04049 -313.04049 114.0103 117.58567 -235.41901 459.86424 -313.04049 0 1021200 -313.04217 -313.04217 -46.661134 -83.973353 -43.835273 -12.174774 -313.04217 0 1021300 -313.04219 -313.04219 1.9742113 3.8722868 1.8124244 0.23792266 -313.04219 0 1021400 -313.04219 -313.04219 0.26792353 1.9781961 -1.9989695 0.82454407 -313.04219 0 1021500 -313.04219 -313.04219 -0.27476582 -0.17714907 -0.070604998 -0.5765434 -313.04219 0 1021600 -313.04219 -313.04219 0.094423831 0.084615429 0.12727855 0.07137751 -313.04219 0 1021700 -313.04219 -313.04219 0.013798423 0.015909609 0.037813297 -0.012327638 -313.04219 0 1021800 -313.04219 -313.04219 -0.00061921594 0.00042242422 0.0025502027 -0.0048302747 -313.04219 0 1021900 -313.04219 -313.04219 -7.0796769e-08 -1.6058693e-06 -1.9120732e-06 3.3055522e-06 -313.04219 0 1022000 -313.04219 -313.04219 -3.9812208e-08 -5.5236747e-08 -4.2022599e-08 -2.2177278e-08 -313.04219 0 1022012 -313.04219 -313.04219 6.5159103e-08 5.6383069e-08 1.9539006e-07 -5.6295818e-08 -313.04219 0 Loop time of 15.0141 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.040493348 -313.042191872 -313.042191872 Force two-norm initial, final = 0.662398 2.626e-10 Force max component initial, final = 0.557898 2.37129e-10 Final line search alpha, max atom move = 1 2.37129e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.679 | 13.679 | 13.679 | 0.0 | 91.10 Neigh | 0.30424 | 0.30424 | 0.30424 | 0.0 | 2.03 Comm | 0.30727 | 0.30727 | 0.30727 | 0.0 | 2.05 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.01 Other | | 0.7219 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 1022012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022012 -312.94644 -312.94644 211.28299 74.40978 -169.47438 728.91358 -312.94644 0 1022100 -312.94985 -312.94985 6.1645959 4.0534576 1.6529465 12.787384 -312.94985 0 1022200 -312.9499 -312.9499 0.35495433 1.2373728 -1.3963319 1.2238221 -312.9499 0 1022300 -312.9499 -312.9499 0.36973972 0.5702711 0.051958691 0.48698936 -312.9499 0 1022400 -312.9499 -312.9499 -0.10898794 -0.13428395 -0.20214189 0.0094620255 -312.9499 0 1022500 -312.9499 -312.9499 -0.0045210042 -0.053927416 0.082070661 -0.041706257 -312.9499 0 1022525 -312.9499 -312.9499 -0.0020045847 0.013811381 -0.028861246 0.0090361109 -312.9499 0 Loop time of 8.82739 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.946438539 -312.949901432 -312.949901432 Force two-norm initial, final = 0.939554 4.09662e-05 Force max component initial, final = 0.88444 3.50342e-05 Final line search alpha, max atom move = 1 3.50342e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7901 | 7.7901 | 7.7901 | 0.0 | 88.25 Neigh | 0.33498 | 0.33498 | 0.33498 | 0.0 | 3.79 Comm | 0.18709 | 0.18709 | 0.18709 | 0.0 | 2.12 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.514 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 1022525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022525 -312.83437 -312.83437 169.1038 -74.956142 -172.94638 755.21392 -312.83437 0 1022600 -312.83858 -312.83858 -9.8113317 -30.48277 -24.375087 25.423862 -312.83858 0 1022700 -312.83864 -312.83864 0.53118226 1.1040758 0.5481308 -0.058659778 -312.83864 0 1022800 -312.83864 -312.83864 -0.97276813 -1.8348198 -1.5358968 0.45241224 -312.83864 0 1022900 -312.83864 -312.83864 0.0035187694 -0.0071031751 0.002702316 0.014957167 -312.83864 0 1022940 -312.83864 -312.83864 -0.00069529923 -0.0057649653 0.0027366973 0.0009423703 -312.83864 0 Loop time of 7.39657 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.834365689 -312.838644015 -312.838644015 Force two-norm initial, final = 0.980545 8.69235e-06 Force max component initial, final = 0.916617 6.99959e-06 Final line search alpha, max atom move = 1 6.99959e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3307 | 6.3307 | 6.3307 | 0.0 | 85.59 Neigh | 0.49164 | 0.49164 | 0.49164 | 0.0 | 6.65 Comm | 0.18302 | 0.18302 | 0.18302 | 0.0 | 2.47 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.02125 | 0.02125 | 0.02125 | 0.0 | 0.29 Other | | 0.3698 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 Neighbor list builds = 92 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 : 1022940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022940 -312.70981 -312.70981 186.86803 -151.87752 -137.93919 850.42079 -312.70981 0 1023000 -312.71484 -312.71484 -24.604864 -52.265233 -25.776962 4.2276031 -312.71484 0 1023100 -312.71505 -312.71505 -0.77395473 -0.09227076 0.71066117 -2.9402546 -312.71505 0 1023200 -312.71505 -312.71505 0.36270333 0.46295768 0.15122698 0.47392532 -312.71505 0 1023300 -312.71505 -312.71505 0.005419751 0.0036971535 0.008181248 0.0043808515 -312.71505 0 1023400 -312.71505 -312.71505 -0.0019763852 -0.0021599365 -0.0019502356 -0.0018189835 -312.71505 0 1023500 -312.71505 -312.71505 2.6727902e-05 0.0001858772 8.3425181e-06 -0.00011403601 -312.71505 0 1023600 -312.71505 -312.71505 2.3234972e-06 3.2937909e-06 1.0538582e-06 2.6228426e-06 -312.71505 0 1023700 -312.71505 -312.71505 -1.2445775e-07 3.6699679e-07 -1.1951126e-06 4.5474251e-07 -312.71505 0 1023702 -312.71505 -312.71505 7.621549e-07 9.8258207e-07 6.5965487e-07 6.4422777e-07 -312.71505 0 Loop time of 13.1338 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.709812899 -312.715050946 -312.715050946 Force two-norm initial, final = 1.10178 1.6516e-09 Force max component initial, final = 1.03242 1.19341e-09 Final line search alpha, max atom move = 1 1.19341e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 87.12 Neigh | 0.48014 | 0.48014 | 0.48014 | 0.0 | 3.66 Comm | 0.42184 | 0.42184 | 0.42184 | 0.0 | 3.21 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.01 Other | | 0.7884 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 Neighbor list builds = 102 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 : 1023702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023702 -312.5802 -312.5802 169.31365 -248.14769 -114.69537 870.78401 -312.5802 0 1023800 -312.58566 -312.58566 5.6718758 24.264932 -8.5960613 1.3467571 -312.58566 0 1023900 -312.58568 -312.58568 -0.97112412 0.42596445 -2.7900537 -0.54928309 -312.58568 0 1024000 -312.58569 -312.58569 -0.50917001 -2.3083245 0.75059981 0.030214691 -312.58569 0 1024100 -312.58569 -312.58569 0.04178549 -0.81461226 -0.0063407749 0.9463095 -312.58569 0 1024200 -312.58569 -312.58569 0.031264846 0.025153045 0.0065415872 0.062099906 -312.58569 0 1024300 -312.58569 -312.58569 0.0011667781 0.0015131112 0.0023446523 -0.00035742932 -312.58569 0 1024327 -312.58569 -312.58569 -4.4232695e-05 -0.00019155412 0.00038907181 -0.00033021577 -312.58569 0 Loop time of 10.7595 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.580197842 -312.585686542 -312.585686542 Force two-norm initial, final = 1.1495 7.02193e-07 Force max component initial, final = 1.05743 4.72587e-07 Final line search alpha, max atom move = 1 4.72587e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4179 | 9.4179 | 9.4179 | 0.0 | 87.53 Neigh | 0.43073 | 0.43073 | 0.43073 | 0.0 | 4.00 Comm | 0.28342 | 0.28342 | 0.28342 | 0.0 | 2.63 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.01 Other | | 0.626 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1024327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024327 -312.45094 -312.45094 171.74978 -278.63568 -86.302453 880.18746 -312.45094 0 1024400 -312.45628 -312.45628 -3.9869075 0.26158953 -3.688188 -8.5341239 -312.45628 0 1024500 -312.45636 -312.45636 0.88273354 3.2031335 -3.7126505 3.1577176 -312.45636 0 1024600 -312.45636 -312.45636 -1.1963281 -1.2476117 -0.012347942 -2.3290247 -312.45636 0 1024700 -312.45636 -312.45636 -0.026700146 -0.09941253 0.038575428 -0.019263337 -312.45636 0 1024800 -312.45636 -312.45636 -0.0026328603 -0.0029569306 -0.0019536985 -0.0029879516 -312.45636 0 1024900 -312.45636 -312.45636 -2.7062279e-05 -2.9979414e-05 7.2027248e-05 -0.00012323467 -312.45636 0 1024953 -312.45636 -312.45636 8.2513664e-05 -2.6924856e-06 0.00015825812 9.1975352e-05 -312.45636 0 Loop time of 10.7135 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.450936805 -312.456357788 -312.456357788 Force two-norm initial, final = 1.16667 2.22873e-07 Force max component initial, final = 1.06913 1.92276e-07 Final line search alpha, max atom move = 1 1.92276e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5254 | 9.5254 | 9.5254 | 0.0 | 88.91 Neigh | 0.32678 | 0.32678 | 0.32678 | 0.0 | 3.05 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 2.10 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.01 Other | | 0.6347 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 1024953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024953 -312.48247 -312.48247 34.257398 19.634685 190.47276 -107.33526 -312.48247 0 1025000 -312.48262 -312.48262 -4.6476158 -4.4827227 -4.8697993 -4.5903253 -312.48262 0 1025100 -312.48262 -312.48262 0.27683988 -2.8521891 2.4520905 1.2306183 -312.48262 0 1025200 -312.48262 -312.48262 -0.098836818 -0.28659036 0.22681428 -0.23673437 -312.48262 0 1025300 -312.48262 -312.48262 -0.013526709 0.1626764 -0.15209097 -0.051165556 -312.48262 0 1025400 -312.48262 -312.48262 -0.015243541 -0.024894793 -0.006203783 -0.014632046 -312.48262 0 1025500 -312.48262 -312.48262 -0.0020198254 -0.0007806935 -0.0031101008 -0.0021686818 -312.48262 0 1025600 -312.48262 -312.48262 -2.2124589e-05 -3.6156826e-05 2.5206784e-05 -5.5423726e-05 -312.48262 0 1025700 -312.48262 -312.48262 1.0254873e-06 7.9228538e-07 1.3099313e-06 9.7424511e-07 -312.48262 0 1025701 -312.48262 -312.48262 -7.5404083e-07 1.7939211e-06 -2.0718649e-06 -1.9841787e-06 -312.48262 0 Loop time of 12.4013 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 = -312.482468179 -312.482621942 -312.482621942 Force two-norm initial, final = 0.272089 4.64767e-09 Force max component initial, final = 0.231424 2.51707e-09 Final line search alpha, max atom move = 1 2.51707e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.117 | 11.117 | 11.117 | 0.0 | 89.64 Neigh | 0.14115 | 0.14115 | 0.14115 | 0.0 | 1.14 Comm | 0.31353 | 0.31353 | 0.31353 | 0.0 | 2.53 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.01 Other | | 0.8283 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025701 -312.35793 -312.35793 173.95066 -276.55502 -30.139337 828.54634 -312.35793 0 1025800 -312.3626 -312.3626 14.408688 34.569363 15.471334 -6.8146331 -312.3626 0 1025900 -312.36264 -312.36264 3.4876222 10.392419 -1.1630332 1.2334813 -312.36264 0 1026000 -312.36264 -312.36264 1.1190478 0.29394748 1.431356 1.6318399 -312.36264 0 1026100 -312.36264 -312.36264 -0.05634682 0.16271954 -0.23092979 -0.10083021 -312.36264 0 1026200 -312.36264 -312.36264 -0.016028903 0.032886816 -0.012534438 -0.068439087 -312.36264 0 1026300 -312.36264 -312.36264 -0.0020777032 0.0021152593 -0.003264522 -0.005083847 -312.36264 0 1026400 -312.36264 -312.36264 -0.0037844356 -0.002457516 -0.0036129334 -0.0052828575 -312.36264 0 1026500 -312.36264 -312.36264 -4.913931e-08 5.0264307e-06 6.3512347e-06 -1.1525083e-05 -312.36264 0 1026516 -312.36264 -312.36264 -9.9310143e-08 -1.1390479e-05 1.0320029e-05 7.7251923e-07 -312.36264 0 Loop time of 13.6873 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 = -312.357931122 -312.362643096 -312.362643096 Force two-norm initial, final = 1.09913 2.05605e-08 Force max component initial, final = 1.00672 1.38471e-08 Final line search alpha, max atom move = 1 1.38471e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.96 | 11.96 | 11.96 | 0.0 | 87.38 Neigh | 0.45939 | 0.45939 | 0.45939 | 0.0 | 3.36 Comm | 0.39402 | 0.39402 | 0.39402 | 0.0 | 2.88 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.16 Other | | 0.8516 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 84 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 : 1026516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026516 -312.24879 -312.24879 188.46191 -225.77934 -37.489885 828.65495 -312.24879 0 1026600 -312.25323 -312.25323 17.909421 17.613715 31.849403 4.2651442 -312.25323 0 1026700 -312.25328 -312.25328 -1.6058205 0.59278083 -1.4930666 -3.9171756 -312.25328 0 1026800 -312.25328 -312.25328 -0.22457057 0.1631541 -1.0282853 0.19141947 -312.25328 0 1026900 -312.25328 -312.25328 -0.021902887 -0.037685585 -0.037218155 0.0091950798 -312.25328 0 1027000 -312.25328 -312.25328 0.0016316325 -0.029487791 0.0051198277 0.029262861 -312.25328 0 1027100 -312.25328 -312.25328 3.5639231e-05 -3.4463647e-08 0.00010069126 6.260894e-06 -312.25328 0 1027200 -312.25328 -312.25328 7.2786399e-08 3.5933528e-07 2.7757447e-07 -4.1855055e-07 -312.25328 0 1027300 -312.25328 -312.25328 3.0987542e-09 -2.6186747e-09 -3.0595352e-08 4.251029e-08 -312.25328 0 1027378 -312.25328 -312.25328 1.1935664e-08 -3.7245009e-08 7.2918379e-08 1.3362185e-10 -312.25328 0 Loop time of 14.5201 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.248790678 -312.25327857 -312.25327857 Force two-norm initial, final = 1.07695 1.01065e-10 Force max component initial, final = 1.00714 8.86505e-11 Final line search alpha, max atom move = 1 8.86505e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.737 | 12.737 | 12.737 | 0.0 | 87.72 Neigh | 0.51169 | 0.51169 | 0.51169 | 0.0 | 3.52 Comm | 0.20536 | 0.20536 | 0.20536 | 0.0 | 1.41 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.022121 | 0.022121 | 0.022121 | 0.0 | 0.15 Other | | 1.044 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 81 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 : 1027378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027378 -312.15493 -312.15493 155.81327 -205.23398 -23.694156 696.36797 -312.15493 0 1027400 -312.15783 -312.15783 -71.135091 -112.9643 -73.709759 -26.73121 -312.15783 0 1027500 -312.15821 -312.15821 7.0676667 9.3025351 11.171863 0.72860155 -312.15821 0 1027600 -312.15823 -312.15823 -0.70803293 -0.45490283 -1.0286141 -0.64058187 -312.15823 0 1027700 -312.15824 -312.15824 0.9005832 1.5897232 0.88236493 0.22966143 -312.15824 0 1027800 -312.15824 -312.15824 0.13600175 0.62579764 -0.021351025 -0.19644136 -312.15824 0 1027900 -312.15824 -312.15824 0.020428942 0.054173412 0.018419305 -0.01130589 -312.15824 0 1027963 -312.15824 -312.15824 0.0058196536 -0.00068758103 0.0013281966 0.016818345 -312.15824 0 Loop time of 9.98081 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.154930051 -312.158237378 -312.158237378 Force two-norm initial, final = 0.911916 2.0714e-05 Force max component initial, final = 0.846646 2.04457e-05 Final line search alpha, max atom move = 1 2.04457e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6678 | 8.6678 | 8.6678 | 0.0 | 86.84 Neigh | 0.48042 | 0.48042 | 0.48042 | 0.0 | 4.81 Comm | 0.19925 | 0.19925 | 0.19925 | 0.0 | 2.00 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.01 Other | | 0.6319 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 1027963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027963 -312.07721 -312.07721 107.45884 -213.07351 -13.166128 548.61616 -312.07721 0 1028000 -312.07912 -312.07912 34.363401 27.469722 60.750605 14.869876 -312.07912 0 1028100 -312.07921 -312.07921 5.6008948 8.2967266 9.9990686 -1.4931109 -312.07921 0 1028200 -312.07922 -312.07922 0.052059534 -2.0226779 0.81248699 1.3663695 -312.07922 0 1028300 -312.07922 -312.07922 0.83453634 2.0312421 0.38441438 0.087952604 -312.07922 0 1028400 -312.07922 -312.07922 0.24857267 0.2126954 0.11581946 0.41720313 -312.07922 0 1028500 -312.07922 -312.07922 0.0086702951 0.023732506 0.012471648 -0.010193268 -312.07922 0 1028547 -312.07922 -312.07922 -0.0038587301 -0.010079038 -0.0018067838 0.00030963153 -312.07922 0 Loop time of 10.0153 on 1 procs for 584 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.077213275 -312.079216057 -312.079216057 Force two-norm initial, final = 0.739407 1.32308e-05 Force max component initial, final = 0.66722 1.22621e-05 Final line search alpha, max atom move = 1 1.22621e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9352 | 8.9352 | 8.9352 | 0.0 | 89.22 Neigh | 0.42204 | 0.42204 | 0.42204 | 0.0 | 4.21 Comm | 0.24816 | 0.24816 | 0.24816 | 0.0 | 2.48 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.01 Other | | 0.4085 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1028547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028547 -312.01673 -312.01673 137.44869 -79.514422 25.48934 466.37115 -312.01673 0 1028600 -312.01804 -312.01804 5.9350449 -1.1837735 22.782388 -3.7934795 -312.01804 0 1028700 -312.01806 -312.01806 -0.97917324 -0.7999649 -0.84496626 -1.2925886 -312.01806 0 1028800 -312.01806 -312.01806 -0.42928888 0.041065208 -0.050305637 -1.2786262 -312.01806 0 1028900 -312.01806 -312.01806 -0.00086330509 0.0060748074 -0.0086330249 -3.1697757e-05 -312.01806 0 1029000 -312.01806 -312.01806 1.5818819e-05 2.6977983e-05 0.00080199881 -0.00078152034 -312.01806 0 1029047 -312.01806 -312.01806 2.3701584e-05 -0.00062582906 -2.3110709e-05 0.00072004452 -312.01806 0 Loop time of 8.40868 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 = -312.016726887 -312.018064894 -312.018064894 Force two-norm initial, final = 0.594982 1.17036e-06 Force max component initial, final = 0.567302 8.75872e-07 Final line search alpha, max atom move = 1 8.75872e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3792 | 7.3792 | 7.3792 | 0.0 | 87.76 Neigh | 0.25403 | 0.25403 | 0.25403 | 0.0 | 3.02 Comm | 0.20881 | 0.20881 | 0.20881 | 0.0 | 2.48 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021364 | 0.021364 | 0.021364 | 0.0 | 0.25 Other | | 0.5451 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 48 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 : 1029047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029047 -311.97567 -311.97567 43.820117 -115.99332 -38.091302 285.54497 -311.97567 0 1029100 -311.97623 -311.97623 -11.381991 0.3076442 -4.3098827 -30.143735 -311.97623 0 1029200 -311.97627 -311.97627 0.040835323 0.64258877 -0.85164949 0.33156668 -311.97627 0 1029300 -311.97627 -311.97627 -0.1777924 -0.079844454 0.40312226 -0.85665501 -311.97627 0 1029400 -311.97627 -311.97627 0.2413846 0.31830595 0.35372716 0.052120686 -311.97627 0 1029500 -311.97627 -311.97627 0.001087917 -0.028038833 0.018938102 0.012364482 -311.97627 0 1029600 -311.97627 -311.97627 0.02294962 -0.0063591106 0.04409154 0.03111643 -311.97627 0 1029700 -311.97627 -311.97627 0.032840958 0.029735571 0.015016338 0.053770965 -311.97627 0 1029800 -311.97627 -311.97627 0.0010995565 -0.0042180694 0.0049571531 0.002559586 -311.97627 0 1029881 -311.97627 -311.97627 -0.0009095993 -0.0017565141 0.0005051395 -0.0014774233 -311.97627 0 Loop time of 13.8518 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.975668795 -311.976269662 -311.976269662 Force two-norm initial, final = 0.389891 2.86864e-06 Force max component initial, final = 0.347419 2.13745e-06 Final line search alpha, max atom move = 1 2.13745e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.434 | 12.434 | 12.434 | 0.0 | 89.77 Neigh | 0.32964 | 0.32964 | 0.32964 | 0.0 | 2.38 Comm | 0.23105 | 0.23105 | 0.23105 | 0.0 | 1.67 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.16 Other | | 0.8345 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029881 -311.95463 -311.95463 2.455331 -107.19384 -1.7407806 116.30062 -311.95463 0 1029900 -311.95476 -311.95476 -11.229841 -1.7763009 3.5145807 -35.427802 -311.95476 0 1030000 -311.95477 -311.95477 -0.58326786 0.79098705 -0.75328341 -1.7875072 -311.95477 0 1030100 -311.95477 -311.95477 -0.033066902 -0.13397341 -0.018968962 0.053741669 -311.95477 0 1030200 -311.95477 -311.95477 0.014920531 -0.064097043 0.014810077 0.094048559 -311.95477 0 1030300 -311.95477 -311.95477 0.0027808738 0.01202363 -0.014092767 0.010411759 -311.95477 0 1030400 -311.95477 -311.95477 0.00068479489 0.0020736683 0.0019633509 -0.0019826345 -311.95477 0 1030500 -311.95477 -311.95477 2.2107839e-05 9.0400518e-05 1.7947769e-05 -4.2024771e-05 -311.95477 0 1030600 -311.95477 -311.95477 4.6826024e-06 5.9602013e-07 8.7322264e-06 4.7195606e-06 -311.95477 0 1030687 -311.95477 -311.95477 -1.826278e-09 -2.7626813e-08 4.6998031e-08 -2.4850052e-08 -311.95477 0 Loop time of 13.2312 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.954632091 -311.954770891 -311.954770891 Force two-norm initial, final = 0.198614 7.3928e-11 Force max component initial, final = 0.141522 5.71892e-11 Final line search alpha, max atom move = 1 5.71892e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.137 | 12.137 | 12.137 | 0.0 | 91.73 Neigh | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.84 Comm | 0.18176 | 0.18176 | 0.18176 | 0.0 | 1.37 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.01 Other | | 0.799 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030687 -311.95385 -311.95385 -52.397344 -93.241052 -4.1593425 -59.791638 -311.95385 0 1030700 -311.95387 -311.95387 0.59011459 0.7721438 1.9192426 -0.92104267 -311.95387 0 1030800 -311.95388 -311.95388 0.29182879 -0.10869156 -0.097622387 1.0818003 -311.95388 0 1030900 -311.95388 -311.95388 -0.23139273 -0.28169376 0.18812011 -0.60060452 -311.95388 0 1031000 -311.95388 -311.95388 0.014759762 0.0069701056 -0.01430997 0.05161915 -311.95388 0 1031100 -311.95388 -311.95388 0.0026464584 -0.00041066797 -0.001121627 0.0094716701 -311.95388 0 1031173 -311.95388 -311.95388 -5.016739e-06 -2.0352038e-05 -1.502992e-05 2.0331741e-05 -311.95388 0 Loop time of 8.00278 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.953852399 -311.953877146 -311.953877146 Force two-norm initial, final = 0.135685 4.03634e-08 Force max component initial, final = 0.113463 2.47659e-08 Final line search alpha, max atom move = 1 2.47659e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4751 | 7.4751 | 7.4751 | 0.0 | 93.41 Neigh | 0.027378 | 0.027378 | 0.027378 | 0.0 | 0.34 Comm | 0.1439 | 0.1439 | 0.1439 | 0.0 | 1.80 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.01 Other | | 0.3553 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031173 -311.97352 -311.97352 -53.383352 10.182945 -1.4992096 -168.83379 -311.97352 0 1031200 -311.97366 -311.97366 -5.5220757 -2.6331684 -22.680302 8.7472429 -311.97366 0 1031300 -311.97368 -311.97368 -2.715718 -2.6173081 -2.4073816 -3.1224642 -311.97368 0 1031400 -311.97368 -311.97368 -0.61389049 -0.17390899 -0.86088228 -0.8068802 -311.97368 0 1031500 -311.97368 -311.97368 -0.29042406 -0.60653942 -0.21551163 -0.049221126 -311.97368 0 1031600 -311.97368 -311.97368 -0.024292772 -0.034816939 -0.01512299 -0.022938389 -311.97368 0 1031700 -311.97368 -311.97368 -0.0021429496 -0.0048227884 -0.0012070861 -0.00039897439 -311.97368 0 1031800 -311.97368 -311.97368 -2.0145414e-05 -8.4437825e-05 -1.735343e-05 4.1355014e-05 -311.97368 0 1031900 -311.97368 -311.97368 1.1149356e-07 2.5599712e-06 -8.9690842e-07 -1.3285821e-06 -311.97368 0 1031969 -311.97368 -311.97368 -1.016641e-07 -4.0701215e-07 2.3156825e-07 -1.295484e-07 -311.97368 0 Loop time of 13.2049 on 1 procs for 796 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.973518116 -311.973680018 -311.973680018 Force two-norm initial, final = 0.211551 5.97229e-10 Force max component initial, final = 0.205435 4.95204e-10 Final line search alpha, max atom move = 1 4.95204e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.001 | 12.001 | 12.001 | 0.0 | 90.89 Neigh | 0.16102 | 0.16102 | 0.16102 | 0.0 | 1.22 Comm | 0.26375 | 0.26375 | 0.26375 | 0.0 | 2.00 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0016253 | 0.0016253 | 0.0016253 | 0.0 | 0.01 Other | | 0.7769 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 1031969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031969 -312.01327 -312.01327 -53.384861 46.389082 66.345586 -272.88925 -312.01327 0 1032000 -312.01374 -312.01374 3.8080419 6.0419392 -24.993641 30.375827 -312.01374 0 1032100 -312.01378 -312.01378 -1.0928457 -3.6761959 -2.2889074 2.6865663 -312.01378 0 1032200 -312.01378 -312.01378 -0.055005854 0.056500439 -0.16203947 -0.059478533 -312.01378 0 1032300 -312.01378 -312.01378 0.049753587 -0.020009162 0.086815262 0.082454661 -312.01378 0 1032400 -312.01378 -312.01378 -0.00010908083 -0.0018022397 0.00011047605 0.0013645212 -312.01378 0 1032408 -312.01378 -312.01378 -0.00017506934 -8.9522255e-05 -0.00032069346 -0.0001149923 -312.01378 0 Loop time of 7.43797 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.01327158 -312.013777903 -312.013777903 Force two-norm initial, final = 0.358117 6.78189e-07 Force max component initial, final = 0.33202 3.90131e-07 Final line search alpha, max atom move = 1 3.90131e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5605 | 6.5605 | 6.5605 | 0.0 | 88.20 Neigh | 0.24942 | 0.24942 | 0.24942 | 0.0 | 3.35 Comm | 0.14383 | 0.14383 | 0.14383 | 0.0 | 1.93 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.01 Other | | 0.4831 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 1032408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032408 -312.0722 -312.0722 -78.405688 114.70666 27.013454 -376.93718 -312.0722 0 1032500 -312.07323 -312.07323 -3.2149559 -8.1683102 -1.6314821 0.15492462 -312.07323 0 1032600 -312.07325 -312.07325 -0.8050727 -0.81250076 0.22520462 -1.827922 -312.07325 0 1032700 -312.07325 -312.07325 -0.12726591 -0.30714129 -0.18393433 0.10927789 -312.07325 0 1032800 -312.07325 -312.07325 -0.0028261462 0.0028896723 -0.0051279181 -0.0062401929 -312.07325 0 1032900 -312.07325 -312.07325 -0.00057616108 -0.0005403153 0.0007019429 -0.0018901108 -312.07325 0 1032927 -312.07325 -312.07325 -3.3436683e-06 3.7818631e-05 2.6865635e-05 -7.4715271e-05 -312.07325 0 Loop time of 8.97091 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.072200933 -312.073247528 -312.073247528 Force two-norm initial, final = 0.498743 2.14723e-07 Force max component initial, final = 0.458568 9.09004e-08 Final line search alpha, max atom move = 1 9.09004e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9675 | 7.9675 | 7.9675 | 0.0 | 88.81 Neigh | 0.2735 | 0.2735 | 0.2735 | 0.0 | 3.05 Comm | 0.14669 | 0.14669 | 0.14669 | 0.0 | 1.64 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.01 Other | | 0.5819 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 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 : 1032927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032927 -312.14912 -312.14912 -74.505685 223.64645 37.38807 -484.55157 -312.14912 0 1033000 -312.15084 -312.15084 -3.838195 -2.1264609 -5.2972229 -4.0909012 -312.15084 0 1033100 -312.15088 -312.15088 -0.21805201 -0.24143475 -0.13810991 -0.27461137 -312.15088 0 1033200 -312.15088 -312.15088 -0.091014686 -0.32036991 -0.1358864 0.18321225 -312.15088 0 1033300 -312.15088 -312.15088 0.099805061 0.021837439 0.057145898 0.22043184 -312.15088 0 1033400 -312.15088 -312.15088 0.00023333388 0.00025078108 0.0012114472 -0.0007622266 -312.15088 0 1033414 -312.15088 -312.15088 3.9703375e-05 2.8728428e-05 8.0244538e-05 1.0137159e-05 -312.15088 0 Loop time of 8.33267 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.149116162 -312.150876615 -312.150876615 Force two-norm initial, final = 0.672724 3.41113e-07 Force max component initial, final = 0.589403 9.75983e-08 Final line search alpha, max atom move = 1 9.75983e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4534 | 7.4534 | 7.4534 | 0.0 | 89.45 Neigh | 0.29254 | 0.29254 | 0.29254 | 0.0 | 3.51 Comm | 0.19288 | 0.19288 | 0.19288 | 0.0 | 2.31 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.01 Other | | 0.3926 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 69 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 : 1033414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033414 -312.24161 -312.24161 -146.86839 230.64703 16.642689 -687.89489 -312.24161 0 1033500 -312.24469 -312.24469 2.1184635 -4.7630757 -17.416645 28.535111 -312.24469 0 1033600 -312.24475 -312.24475 -2.4683283 -5.3954116 5.1138717 -7.1234449 -312.24475 0 1033700 -312.24476 -312.24476 1.2294767 2.6448502 -1.6325659 2.6761459 -312.24476 0 1033800 -312.24476 -312.24476 -0.024094528 -0.84924625 0.97562316 -0.1986605 -312.24476 0 1033900 -312.24476 -312.24476 -0.020352267 0.0089011724 0.0099691976 -0.07992717 -312.24476 0 1034000 -312.24476 -312.24476 -0.0014717492 -0.00048073705 -0.0028351567 -0.0010993539 -312.24476 0 1034100 -312.24476 -312.24476 -0.00032846983 -0.00057001339 -0.0010854613 0.0006700652 -312.24476 0 1034200 -312.24476 -312.24476 4.5282235e-08 9.1943209e-08 2.5094803e-07 -2.0704453e-07 -312.24476 0 Loop time of 13.5007 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.241611202 -312.244759424 -312.244759424 Force two-norm initial, final = 0.907739 4.40452e-10 Force max component initial, final = 0.836623 3.05137e-10 Final line search alpha, max atom move = 1 3.05137e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.752 | 11.752 | 11.752 | 0.0 | 87.05 Neigh | 0.58893 | 0.58893 | 0.58893 | 0.0 | 4.36 Comm | 0.2081 | 0.2081 | 0.2081 | 0.0 | 1.54 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.01 Other | | 0.9499 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 118 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 : 1034200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034200 -312.34863 -312.34863 -162.79594 256.73013 27.709159 -772.82712 -312.34863 0 1034300 -312.35262 -312.35262 -35.985568 -83.915621 32.610328 -56.651413 -312.35262 0 1034400 -312.35271 -312.35271 -10.631839 -18.131407 -8.9080759 -4.8560351 -312.35271 0 1034500 -312.35271 -312.35271 2.3134835 3.6132185 1.037945 2.289287 -312.35271 0 1034600 -312.35272 -312.35272 3.206502 1.192036 5.0133666 3.4141035 -312.35272 0 1034700 -312.35272 -312.35272 -0.016338138 -0.07631318 -0.15586038 0.18315915 -312.35272 0 1034800 -312.35272 -312.35272 -0.25623186 -0.39568836 -0.082411168 -0.29059606 -312.35272 0 1034900 -312.35272 -312.35272 -0.033661433 -0.02125027 -0.04136407 -0.038369958 -312.35272 0 1035000 -312.35272 -312.35272 -0.00017184383 -0.00053625968 -0.00038840225 0.00040913042 -312.35272 0 1035100 -312.35272 -312.35272 -3.2224621e-06 4.4938643e-06 -1.080894e-05 -3.3523102e-06 -312.35272 0 1035180 -312.35272 -312.35272 -1.1338868e-08 -7.0306492e-09 1.5946168e-09 -2.858057e-08 -312.35272 0 Loop time of 16.7334 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.348625859 -312.352715704 -312.352715704 Force two-norm initial, final = 1.01976 5.25457e-11 Force max component initial, final = 0.939624 3.47535e-11 Final line search alpha, max atom move = 1 3.47535e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.701 | 14.701 | 14.701 | 0.0 | 87.85 Neigh | 0.72008 | 0.72008 | 0.72008 | 0.0 | 4.30 Comm | 0.30837 | 0.30837 | 0.30837 | 0.0 | 1.84 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.11 Other | | 0.9857 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 130 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035180 -312.46657 -312.46657 -160.8506 258.13579 26.093803 -766.78138 -312.46657 0 1035200 -312.47016 -312.47016 -24.455486 -46.48146 43.360478 -70.245476 -312.47016 0 1035300 -312.47092 -312.47092 -1.0381874 9.4027885 -24.155475 11.638124 -312.47092 0 1035400 -312.47097 -312.47097 3.2598126 2.4668885 5.2788821 2.0336672 -312.47097 0 1035500 -312.47097 -312.47097 0.46403672 0.30669295 -0.1149925 1.2004097 -312.47097 0 1035600 -312.47097 -312.47097 -0.0069682421 -0.013462292 -0.0046546286 -0.002787806 -312.47097 0 1035650 -312.47097 -312.47097 -0.00045926244 -0.0022580122 -0.00086162908 0.0017418539 -312.47097 0 Loop time of 8.29034 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.466573894 -312.470971247 -312.470971247 Force two-norm initial, final = 1.01804 8.23475e-06 Force max component initial, final = 0.931957 2.74301e-06 Final line search alpha, max atom move = 1 2.74301e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2016 | 7.2016 | 7.2016 | 0.0 | 86.87 Neigh | 0.5312 | 0.5312 | 0.5312 | 0.0 | 6.41 Comm | 0.17469 | 0.17469 | 0.17469 | 0.0 | 2.11 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.01 Other | | 0.3817 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035650 -312.58996 -312.58996 -165.72309 250.00198 43.780249 -790.95148 -312.58996 0 1035700 -312.59438 -312.59438 -61.895084 -67.114823 -23.097618 -95.472811 -312.59438 0 1035800 -312.59476 -312.59476 9.4049585 2.3846036 22.818608 3.0116641 -312.59476 0 1035900 -312.59478 -312.59478 -1.5194796 -1.5733201 -1.0357899 -1.9493288 -312.59478 0 1036000 -312.59479 -312.59479 -0.12710235 -0.49296654 -0.34582195 0.45748145 -312.59479 0 1036100 -312.59479 -312.59479 -0.25245985 -0.11639169 -0.31015106 -0.33083678 -312.59479 0 1036200 -312.59479 -312.59479 -0.069869917 -0.15638085 -0.05530343 0.0020745263 -312.59479 0 1036276 -312.59479 -312.59479 -0.0088678432 -0.022976805 0.015009419 -0.018636144 -312.59479 0 Loop time of 10.8259 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.589957209 -312.594786588 -312.594786588 Force two-norm initial, final = 1.04561 4.15628e-05 Force max component initial, final = 0.961067 2.79039e-05 Final line search alpha, max atom move = 1 2.79039e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2456 | 9.2456 | 9.2456 | 0.0 | 85.40 Neigh | 0.61761 | 0.61761 | 0.61761 | 0.0 | 5.70 Comm | 0.23269 | 0.23269 | 0.23269 | 0.0 | 2.15 Output | 0.020588 | 0.020588 | 0.020588 | 0.0 | 0.19 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.01 Other | | 0.7081 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 1036276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036276 -312.7133 -312.7133 -149.47717 234.41523 92.287381 -775.13412 -312.7133 0 1036300 -312.71728 -312.71728 50.791631 -30.490957 84.564031 98.301819 -312.71728 0 1036400 -312.71808 -312.71808 -2.2085295 10.228872 -14.148941 -2.7055195 -312.71808 0 1036500 -312.7181 -312.7181 1.8952419 2.405427 0.80389917 2.4763996 -312.7181 0 1036600 -312.7181 -312.7181 -0.038972029 -0.037336643 -0.27865993 0.19908048 -312.7181 0 1036700 -312.7181 -312.7181 -0.048023578 0.04792087 -0.048957204 -0.1430344 -312.7181 0 1036719 -312.7181 -312.7181 0.0022292237 -0.0033491875 0.004260063 0.0057767956 -312.7181 0 Loop time of 7.71987 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.713303088 -312.718101022 -312.718101022 Force two-norm initial, final = 1.02651 2.47148e-05 Force max component initial, final = 0.941585 7.01887e-06 Final line search alpha, max atom move = 1 7.01887e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7092 | 6.7092 | 6.7092 | 0.0 | 86.91 Neigh | 0.4159 | 0.4159 | 0.4159 | 0.0 | 5.39 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 1.38 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.021228 | 0.021228 | 0.021228 | 0.0 | 0.27 Other | | 0.4666 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036719 -312.82996 -312.82996 -138.7968 186.39233 121.11924 -723.90199 -312.82996 0 1036800 -312.83427 -312.83427 10.881761 1.5095541 12.944812 18.190916 -312.83427 0 1036900 -312.83441 -312.83441 1.9429706 3.3261017 -1.12067 3.6234802 -312.83441 0 1037000 -312.83442 -312.83442 -1.1014644 -1.2685438 -1.4680368 -0.56781251 -312.83442 0 1037100 -312.83442 -312.83442 -0.0069337786 -0.10083664 -0.16406573 0.24410104 -312.83442 0 1037200 -312.83442 -312.83442 -0.010959733 -0.0019741678 -0.038449907 0.0075448758 -312.83442 0 1037233 -312.83442 -312.83442 -0.00029570246 3.9473647e-05 -0.00060983823 -0.00031674281 -312.83442 0 Loop time of 9.11396 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.829964851 -312.834418948 -312.834418948 Force two-norm initial, final = 0.954854 1.62614e-06 Force max component initial, final = 0.879133 7.40408e-07 Final line search alpha, max atom move = 1 7.40408e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7616 | 7.7616 | 7.7616 | 0.0 | 85.16 Neigh | 0.646 | 0.646 | 0.646 | 0.0 | 7.09 Comm | 0.20653 | 0.20653 | 0.20653 | 0.0 | 2.27 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.01 Other | | 0.4985 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1037233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037233 -312.93434 -312.93434 -163.0954 100.68815 149.52063 -739.49497 -312.93434 0 1037300 -312.93822 -312.93822 7.3828391 7.3201798 13.84286 0.9854776 -312.93822 0 1037400 -312.93833 -312.93833 -8.1727795 -17.71229 7.3513042 -14.157352 -312.93833 0 1037500 -312.93836 -312.93836 -4.3593767 -6.8412332 -6.8854076 0.64851066 -312.93836 0 1037600 -312.93836 -312.93836 -1.9372392 -0.22806675 -7.1364764 1.5528255 -312.93836 0 1037700 -312.93836 -312.93836 -0.045233723 0.39279088 -0.15731846 -0.37117358 -312.93836 0 1037800 -312.93836 -312.93836 -0.1400707 0.30964227 -0.04488478 -0.6849696 -312.93836 0 1037900 -312.93836 -312.93836 0.022927444 0.15798743 0.1232552 -0.21246029 -312.93836 0 1037986 -312.93836 -312.93836 0.00013844193 -0.0010800062 0.0012615479 0.00023378413 -312.93836 0 Loop time of 13.1725 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.934339213 -312.938361651 -312.938361651 Force two-norm initial, final = 0.953033 5.28745e-06 Force max component initial, final = 0.897837 1.53109e-06 Final line search alpha, max atom move = 1 1.53109e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.564 | 11.564 | 11.564 | 0.0 | 87.79 Neigh | 0.77555 | 0.77555 | 0.77555 | 0.0 | 5.89 Comm | 0.22464 | 0.22464 | 0.22464 | 0.0 | 1.71 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 0.6069 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 1037986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037986 -313.02134 -313.02134 -168.88087 -32.817714 154.88463 -628.70953 -313.02134 0 1038000 -313.02373 -313.02373 -53.315199 -93.147355 11.128295 -77.926536 -313.02373 0 1038100 -313.02429 -313.02429 1.1782727 1.502789 2.6659547 -0.63392559 -313.02429 0 1038200 -313.02434 -313.02434 2.9395052 4.7000467 -2.2479055 6.3663745 -313.02434 0 1038300 -313.02434 -313.02434 -1.3610925 -3.3219109 2.3605443 -3.1219109 -313.02434 0 1038400 -313.02435 -313.02435 -0.011013669 0.049103689 -0.13791953 0.055774838 -313.02435 0 1038500 -313.02435 -313.02435 -0.052929068 0.035984705 -0.025217647 -0.16955426 -313.02435 0 1038600 -313.02435 -313.02435 -0.0057372345 -0.0082932064 -0.010553025 0.0016345282 -313.02435 0 1038700 -313.02435 -313.02435 6.4029792e-05 -0.0017093631 -0.0019228158 0.0038242683 -313.02435 0 1038706 -313.02435 -313.02435 0.00029138858 0.0005686612 0.00061564706 -0.00031014251 -313.02435 0 Loop time of 12.5147 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 = -313.021341059 -313.024346003 -313.024346003 Force two-norm initial, final = 0.81086 1.36887e-06 Force max component initial, final = 0.763087 7.4691e-07 Final line search alpha, max atom move = 1 7.4691e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 87.00 Neigh | 0.6191 | 0.6191 | 0.6191 | 0.0 | 4.95 Comm | 0.22507 | 0.22507 | 0.22507 | 0.0 | 1.80 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.01 Other | | 0.7816 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038706 -313.085 -313.085 -87.754283 -67.130763 249.70302 -445.8351 -313.085 0 1038800 -313.08637 -313.08637 -7.5975417 -14.425005 -8.4213261 0.053705606 -313.08637 0 1038900 -313.08641 -313.08641 0.43100238 2.1219893 -4.4129283 3.5839461 -313.08641 0 1039000 -313.08641 -313.08641 1.3475245 1.3668452 0.028507182 2.647221 -313.08641 0 1039100 -313.08641 -313.08641 -0.0047126024 -0.016926045 -0.0019927492 0.0047809867 -313.08641 0 1039104 -313.08641 -313.08641 0.0012811495 0.0013687435 0.0014099939 0.0010647112 -313.08641 0 Loop time of 7.34934 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.085001594 -313.086406007 -313.086406007 Force two-norm initial, final = 0.640406 7.44319e-06 Force max component initial, final = 0.540956 1.71023e-06 Final line search alpha, max atom move = 1 1.71023e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0989 | 6.0989 | 6.0989 | 0.0 | 82.99 Neigh | 0.7463 | 0.7463 | 0.7463 | 0.0 | 10.15 Comm | 0.20541 | 0.20541 | 0.20541 | 0.0 | 2.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.01 Other | | 0.2977 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 134 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 : 1039104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039104 -313.11972 -313.11972 -40.221889 -157.2044 279.86589 -243.32715 -313.11972 0 1039200 -313.12026 -313.12026 0.45796395 1.499465 -0.0024634192 -0.12310972 -313.12026 0 1039300 -313.12027 -313.12027 0.47752441 0.86313337 -0.18743222 0.75687207 -313.12027 0 1039400 -313.12028 -313.12028 -0.08375489 0.28785338 -0.16613266 -0.37298539 -313.12028 0 1039500 -313.12028 -313.12028 0.00063505654 -0.0061827098 -0.0020136656 0.010101545 -313.12028 0 1039600 -313.12028 -313.12028 0.0020197408 0.001566653 0.002475551 0.0020170185 -313.12028 0 1039700 -313.12028 -313.12028 3.0241084e-05 5.4046794e-05 -1.7351213e-05 5.4027669e-05 -313.12028 0 1039800 -313.12028 -313.12028 -1.0982906e-06 -1.4583086e-06 -9.5980538e-07 -8.767579e-07 -313.12028 0 1039900 -313.12028 -313.12028 1.1489665e-08 2.7830455e-08 6.8747329e-09 -2.3619414e-10 -313.12028 0 1039953 -313.12028 -313.12028 2.2021576e-09 6.7546054e-10 4.2784374e-09 1.652575e-09 -313.12028 0 Loop time of 14.4438 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.119720071 -313.120277135 -313.120277135 Force two-norm initial, final = 0.495033 6.21754e-12 Force max component initial, final = 0.339534 5.18884e-12 Final line search alpha, max atom move = 1 5.18884e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.825 | 12.825 | 12.825 | 0.0 | 88.79 Neigh | 0.41855 | 0.41855 | 0.41855 | 0.0 | 2.90 Comm | 0.27026 | 0.27026 | 0.27026 | 0.0 | 1.87 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 0.01 Other | | 0.9283 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1039953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039953 -313.12622 -313.12622 -6.4927664 -243.85352 265.57472 -41.199501 -313.12622 0 1040000 -313.12633 -313.12633 0.66766329 -2.7961854 5.1303506 -0.33117536 -313.12633 0 1040100 -313.12633 -313.12633 1.297298 3.0074164 -0.49386693 1.3783444 -313.12633 0 1040200 -313.12633 -313.12633 -0.1450739 -1.1734166 0.035774387 0.70242049 -313.12633 0 1040300 -313.12633 -313.12633 0.21604763 0.23574774 0.075839405 0.33655575 -313.12633 0 1040400 -313.12633 -313.12633 0.00097667035 0.0059271974 -0.0020451705 -0.00095201581 -313.12633 0 1040500 -313.12633 -313.12633 3.3584603e-05 6.4193727e-05 -3.0846301e-05 6.7406384e-05 -313.12633 0 1040600 -313.12633 -313.12633 -1.9794397e-08 1.7092408e-08 -4.2797998e-07 3.5150438e-07 -313.12633 0 Loop time of 10.7622 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.12622203 -313.126333634 -313.126333634 Force two-norm initial, final = 0.440789 9.54661e-10 Force max component initial, final = 0.322172 5.19044e-10 Final line search alpha, max atom move = 1 5.19044e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9204 | 9.9204 | 9.9204 | 0.0 | 92.18 Neigh | 0.044858 | 0.044858 | 0.044858 | 0.0 | 0.42 Comm | 0.31191 | 0.31191 | 0.31191 | 0.0 | 2.90 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.01 Other | | 0.4836 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1040600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040600 -313.1076 -313.1076 -16.204271 -355.18015 231.33252 75.234817 -313.1076 0 1040700 -313.10778 -313.10778 -0.14842792 -0.030035502 -0.13636429 -0.27888398 -313.10778 0 1040800 -313.10778 -313.10778 -0.079694394 -0.015627498 -0.11968232 -0.10377336 -313.10778 0 1040900 -313.10778 -313.10778 -0.07400837 -0.025936189 -0.017805791 -0.17828313 -313.10778 0 1041000 -313.10778 -313.10778 -0.0039377548 -0.0042974458 -0.004927555 -0.0025882636 -313.10778 0 1041100 -313.10778 -313.10778 -8.172815e-07 -3.5828814e-06 1.4001157e-06 -2.6907878e-07 -313.10778 0 1041166 -313.10778 -313.10778 -3.7935109e-06 -3.079675e-06 -4.9301645e-06 -3.3706931e-06 -313.10778 0 Loop time of 9.42011 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.1075962 -313.107775234 -313.107775234 Force two-norm initial, final = 0.52348 8.32188e-09 Force max component initial, final = 0.430869 5.97911e-09 Final line search alpha, max atom move = 1 5.97911e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5804 | 8.5804 | 8.5804 | 0.0 | 91.09 Neigh | 0.15433 | 0.15433 | 0.15433 | 0.0 | 1.64 Comm | 0.20973 | 0.20973 | 0.20973 | 0.0 | 2.23 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.01 Other | | 0.4743 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1041166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041166 -313.07094 -313.07094 59.231089 -292.8642 243.14015 227.41731 -313.07094 0 1041200 -313.07144 -313.07144 -6.3655004 7.3362 -17.63515 -8.797551 -313.07144 0 1041300 -313.07148 -313.07148 -5.3631616 -15.223414 -8.4606669 7.5945957 -313.07148 0 1041400 -313.07149 -313.07149 -3.3828835 -0.63473822 -5.1072144 -4.406698 -313.07149 0 1041500 -313.07149 -313.07149 1.9961902 1.3781862 3.1824128 1.4279716 -313.07149 0 1041600 -313.07149 -313.07149 0.064495217 0.18026458 0.024736842 -0.011515774 -313.07149 0 1041700 -313.07149 -313.07149 0.0011321371 -0.00092232199 0.010556798 -0.0062380648 -313.07149 0 1041780 -313.07149 -313.07149 0.0013318366 -0.00072782248 0.0022585386 0.0024647936 -313.07149 0 Loop time of 10.6871 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.070942408 -313.071488553 -313.071488553 Force two-norm initial, final = 0.544263 6.17802e-06 Force max component initial, final = 0.355266 2.98978e-06 Final line search alpha, max atom move = 1 2.98978e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2547 | 9.2547 | 9.2547 | 0.0 | 86.60 Neigh | 0.43242 | 0.43242 | 0.43242 | 0.0 | 4.05 Comm | 0.39275 | 0.39275 | 0.39275 | 0.0 | 3.68 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.021613 | 0.021613 | 0.021613 | 0.0 | 0.20 Other | | 0.5855 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 1041780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041780 -313.02351 -313.02351 126.23105 -309.07588 262.13687 425.63218 -313.02351 0 1041800 -313.02447 -313.02447 -4.5622026 -35.739829 -10.574333 32.627554 -313.02447 0 1041900 -313.02463 -313.02463 1.9586622 3.9163935 3.5240825 -1.5644894 -313.02463 0 1042000 -313.02464 -313.02464 -0.88464234 -1.239222 -0.13920854 -1.2754965 -313.02464 0 1042100 -313.02464 -313.02464 0.20759601 -0.092970574 0.44667235 0.26908625 -313.02464 0 1042200 -313.02464 -313.02464 0.009895114 -0.1031814 0.049436121 0.083430622 -313.02464 0 1042300 -313.02464 -313.02464 -0.00074007217 -0.00074608685 -0.00032853009 -0.0011455996 -313.02464 0 1042400 -313.02464 -313.02464 -3.0679807e-05 -3.8011232e-05 -8.5465512e-05 3.1437325e-05 -313.02464 0 1042480 -313.02464 -313.02464 -3.4475348e-08 -9.0790785e-07 7.0125542e-07 1.0322638e-07 -313.02464 0 Loop time of 11.7668 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.023511405 -313.024636741 -313.024636741 Force two-norm initial, final = 0.721964 1.53794e-09 Force max component initial, final = 0.516366 1.10199e-09 Final line search alpha, max atom move = 1 1.10199e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.766 | 10.766 | 10.766 | 0.0 | 91.50 Neigh | 0.21515 | 0.21515 | 0.21515 | 0.0 | 1.83 Comm | 0.21487 | 0.21487 | 0.21487 | 0.0 | 1.83 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.01 Other | | 0.5689 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1042480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042480 -312.97284 -312.97284 90.056271 -309.49009 227.4886 352.17031 -312.97284 0 1042500 -312.97374 -312.97374 -36.342947 18.243172 -99.880947 -27.391065 -312.97374 0 1042600 -312.97397 -312.97397 -7.0466999 -10.29781 -1.2490023 -9.593287 -312.97397 0 1042700 -312.97399 -312.97399 -0.1798316 -1.5883193 0.60858213 0.44024241 -312.97399 0 1042800 -312.97399 -312.97399 0.26194614 -0.30810589 -0.41270598 1.5066503 -312.97399 0 1042900 -312.97399 -312.97399 -0.22340363 -0.10418611 -0.45882058 -0.10720419 -312.97399 0 1043000 -312.97399 -312.97399 0.0038190215 0.005693114 0.012076436 -0.006312486 -312.97399 0 1043044 -312.97399 -312.97399 0.00099013823 0.0093637402 0.0023303888 -0.0087237143 -312.97399 0 Loop time of 9.66718 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.972838185 -312.973990103 -312.973990103 Force two-norm initial, final = 0.643463 2.30207e-05 Force max component initial, final = 0.427317 1.13674e-05 Final line search alpha, max atom move = 1 1.13674e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5089 | 8.5089 | 8.5089 | 0.0 | 88.02 Neigh | 0.40825 | 0.40825 | 0.40825 | 0.0 | 4.22 Comm | 0.27118 | 0.27118 | 0.27118 | 0.0 | 2.81 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.22 Other | | 0.4572 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 80 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 : 1043044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043044 -312.92498 -312.92498 99.277665 -283.69577 201.25175 380.27702 -312.92498 0 1043100 -312.92612 -312.92612 -48.101748 -78.024427 -71.988611 5.7077929 -312.92612 0 1043200 -312.92627 -312.92627 -0.82194819 17.170063 -14.854767 -4.7811407 -312.92627 0 1043300 -312.92628 -312.92628 1.1274639 2.1840772 2.2795188 -1.0812043 -312.92628 0 1043400 -312.92628 -312.92628 0.37373623 0.54591056 0.59814431 -0.022846177 -312.92628 0 1043500 -312.92628 -312.92628 0.053473786 0.68959375 0.016268962 -0.54544136 -312.92628 0 1043600 -312.92628 -312.92628 0.68521548 0.044244436 1.1458701 0.86553193 -312.92628 0 1043700 -312.92628 -312.92628 -0.073285456 0.43045164 -0.18617403 -0.46413398 -312.92628 0 1043800 -312.92628 -312.92628 -0.21163069 0.23996547 -0.37036997 -0.50448757 -312.92628 0 1043900 -312.92628 -312.92628 -0.0052560372 0.23561623 -0.10357452 -0.14780982 -312.92628 0 1044000 -312.92628 -312.92628 0.016693506 0.09204574 -0.058575463 0.01661024 -312.92628 0 1044100 -312.92628 -312.92628 4.200288e-05 0.00036760471 0.00017517294 -0.00041676901 -312.92628 0 1044200 -312.92628 -312.92628 9.1197615e-06 5.0474972e-06 1.889838e-05 3.4134073e-06 -312.92628 0 1044275 -312.92628 -312.92628 3.7383559e-09 6.3303317e-09 9.6613904e-09 -4.7766543e-09 -312.92628 0 Loop time of 21.1846 on 1 procs for 1231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.924982489 -312.926281013 -312.926281013 Force two-norm initial, final = 0.636734 2.56476e-11 Force max component initial, final = 0.46152 1.17265e-11 Final line search alpha, max atom move = 1 1.17265e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.75 | 18.75 | 18.75 | 0.0 | 88.51 Neigh | 0.81212 | 0.81212 | 0.81212 | 0.0 | 3.83 Comm | 0.55662 | 0.55662 | 0.55662 | 0.0 | 2.63 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 0.01 Other | | 1.063 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 1044275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044275 -312.88491 -312.88491 -4.8815287 -321.33673 102.53758 204.15456 -312.88491 0 1044300 -312.88543 -312.88543 2.4370954 3.5241683 3.1070203 0.68009763 -312.88543 0 1044400 -312.88547 -312.88547 -0.43718758 -0.58663832 -0.17771796 -0.54720646 -312.88547 0 1044500 -312.88547 -312.88547 0.40675928 0.56776126 0.6885203 -0.03600372 -312.88547 0 1044600 -312.88547 -312.88547 -0.059970282 -0.0024380241 -0.025755478 -0.15171734 -312.88547 0 1044700 -312.88547 -312.88547 5.931885e-05 2.9899025e-05 4.0511719e-05 0.00010754581 -312.88547 0 1044800 -312.88547 -312.88547 1.3231935e-05 2.5177901e-06 2.5316675e-05 1.1861339e-05 -312.88547 0 1044830 -312.88547 -312.88547 1.9042133e-05 1.5976204e-05 1.606403e-05 2.5086164e-05 -312.88547 0 Loop time of 9.26074 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.884910641 -312.885468776 -312.885468776 Force two-norm initial, final = 0.487499 4.11808e-08 Force max component initial, final = 0.390084 3.04496e-08 Final line search alpha, max atom move = 1 3.04496e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.357 | 8.357 | 8.357 | 0.0 | 90.24 Neigh | 0.14543 | 0.14543 | 0.14543 | 0.0 | 1.57 Comm | 0.23112 | 0.23112 | 0.23112 | 0.0 | 2.50 Output | 0.020577 | 0.020577 | 0.020577 | 0.0 | 0.22 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.01 Other | | 0.5055 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 1044830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044830 -312.85413 -312.85413 49.929776 -186.30665 63.901961 272.19401 -312.85413 0 1044900 -312.85462 -312.85462 -0.71524814 -1.9551219 -0.84595853 0.65533597 -312.85462 0 1045000 -312.85463 -312.85463 -0.92781891 2.0045152 -0.39042222 -4.3975497 -312.85463 0 1045100 -312.85464 -312.85464 0.30194903 0.70060931 0.15857507 0.046662697 -312.85464 0 1045200 -312.85464 -312.85464 -1.2702311 -1.2351686 -1.6392602 -0.93626462 -312.85464 0 1045300 -312.85464 -312.85464 0.49857464 0.55526945 0.28790798 0.65254648 -312.85464 0 1045400 -312.85464 -312.85464 0.43516064 0.29134663 0.50799071 0.50614457 -312.85464 0 1045500 -312.85464 -312.85464 0.21959747 0.17051763 0.21875371 0.26952107 -312.85464 0 1045600 -312.85464 -312.85464 0.00072742775 0.0028528592 -0.0018859782 0.0012154023 -312.85464 0 1045700 -312.85464 -312.85464 1.3966067e-05 0.00012766056 -6.2122485e-05 -2.3639871e-05 -312.85464 0 1045730 -312.85464 -312.85464 5.1120771e-05 5.2645063e-05 1.7299203e-05 8.3418046e-05 -312.85464 0 Loop time of 15.0483 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.854134269 -312.854638564 -312.854638564 Force two-norm initial, final = 0.415398 2.71412e-07 Force max component initial, final = 0.330439 1.01258e-07 Final line search alpha, max atom move = 1 1.01258e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.695 | 13.695 | 13.695 | 0.0 | 91.01 Neigh | 0.26662 | 0.26662 | 0.26662 | 0.0 | 1.77 Comm | 0.3484 | 0.3484 | 0.3484 | 0.0 | 2.32 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.01 Other | | 0.736 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045730 -312.83514 -312.83514 -4.3645647 -123.89552 17.36409 93.437736 -312.83514 0 1045800 -312.83525 -312.83525 1.5210976 1.2284443 2.5887546 0.74609402 -312.83525 0 1045900 -312.83525 -312.83525 -0.61064329 -1.0723737 -0.23165188 -0.52790433 -312.83525 0 1046000 -312.83525 -312.83525 -0.15484131 0.14431958 -0.21057168 -0.39827184 -312.83525 0 1046100 -312.83525 -312.83525 0.0040938489 -0.021339061 0.038452788 -0.0048321807 -312.83525 0 1046172 -312.83525 -312.83525 -0.00095698201 -0.0016039582 -4.4116743e-05 -0.0012228711 -312.83525 0 Loop time of 7.39146 on 1 procs for 442 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.835141957 -312.835253986 -312.835253986 Force two-norm initial, final = 0.194961 2.71509e-06 Force max component initial, final = 0.150418 1.94749e-06 Final line search alpha, max atom move = 1 1.94749e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7208 | 6.7208 | 6.7208 | 0.0 | 90.93 Neigh | 0.11711 | 0.11711 | 0.11711 | 0.0 | 1.58 Comm | 0.15923 | 0.15923 | 0.15923 | 0.0 | 2.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.01 Other | | 0.3933 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046172 -312.82906 -312.82906 33.388317 31.472559 21.793193 46.899199 -312.82906 0 1046200 -312.82908 -312.82908 3.5963344 14.345002 -1.5917586 -1.9642407 -312.82908 0 1046300 -312.82908 -312.82908 -0.05594778 0.13838746 -0.58826207 0.28203127 -312.82908 0 1046400 -312.82908 -312.82908 0.24559253 0.23092525 0.34768666 0.15816569 -312.82908 0 1046500 -312.82908 -312.82908 0.23254622 0.28069518 0.1913804 0.22556308 -312.82908 0 1046600 -312.82908 -312.82908 0.00049289002 -0.0098923505 0.01582872 -0.0044576992 -312.82908 0 1046700 -312.82908 -312.82908 3.586394e-05 4.456414e-05 3.7361208e-05 2.5666472e-05 -312.82908 0 1046800 -312.82908 -312.82908 9.5047873e-10 4.9014953e-08 3.2652892e-08 -7.8816408e-08 -312.82908 0 1046850 -312.82908 -312.82908 1.2940543e-08 1.3927719e-08 9.301267e-09 1.5592642e-08 -312.82908 0 Loop time of 11.2375 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.829058012 -312.829084839 -312.829084839 Force two-norm initial, final = 0.0765528 4.45106e-11 Force max component initial, final = 0.056939 1.89311e-11 Final line search alpha, max atom move = 1 1.89311e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 91.31 Neigh | 0.010522 | 0.010522 | 0.010522 | 0.0 | 0.09 Comm | 0.15074 | 0.15074 | 0.15074 | 0.0 | 1.34 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.8141 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046850 -312.83734 -312.83734 -38.641905 -36.086603 -22.795047 -57.044064 -312.83734 0 1046900 -312.83736 -312.83736 -4.8645218 -5.3443209 -1.2770759 -7.9721687 -312.83736 0 1047000 -312.83736 -312.83736 0.45392509 1.2417848 0.51782633 -0.39783584 -312.83736 0 1047100 -312.83736 -312.83736 -0.11562289 -0.26384887 -0.52840473 0.44538493 -312.83736 0 1047200 -312.83736 -312.83736 0.16767308 0.19939361 0.41214586 -0.10852024 -312.83736 0 1047234 -312.83736 -312.83736 0.015628087 -0.019797023 0.01452093 0.052160354 -312.83736 0 Loop time of 6.38268 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.837337072 -312.837364499 -312.837364499 Force two-norm initial, final = 0.088827 9.1248e-05 Force max component initial, final = 0.0692588 6.33277e-05 Final line search alpha, max atom move = 1 6.33277e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8868 | 5.8868 | 5.8868 | 0.0 | 92.23 Neigh | 0.0088019 | 0.0088019 | 0.0088019 | 0.0 | 0.14 Comm | 0.098181 | 0.098181 | 0.098181 | 0.0 | 1.54 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.01 Other | | 0.388 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047234 -312.85938 -312.85938 -55.868511 73.235526 -75.37104 -165.47002 -312.85938 0 1047300 -312.85957 -312.85957 1.2548206 4.3321393 -0.60106343 0.033385978 -312.85957 0 1047400 -312.85957 -312.85957 -0.89280312 -0.63498421 -0.035182063 -2.0082431 -312.85957 0 1047500 -312.85957 -312.85957 -1.0377544 -0.70107443 -1.9060278 -0.50616109 -312.85957 0 1047600 -312.85958 -312.85958 -1.1964761 -3.1841545 0.17675902 -0.58203294 -312.85958 0 1047700 -312.85958 -312.85958 0.12757753 0.22124613 -0.29211818 0.45360463 -312.85958 0 1047800 -312.85958 -312.85958 0.11173614 0.23831349 -0.0069148138 0.10380973 -312.85958 0 1047900 -312.85958 -312.85958 0.025388798 -0.019031122 0.047473572 0.047723945 -312.85958 0 1048000 -312.85958 -312.85958 -0.0073133244 -0.020831081 0.0061340397 -0.0072429315 -312.85958 0 1048100 -312.85958 -312.85958 -1.8582202e-05 -2.0775399e-05 -1.7389872e-05 -1.7581334e-05 -312.85958 0 1048121 -312.85958 -312.85958 4.7144497e-07 -2.9770167e-06 3.9758037e-06 4.1554794e-07 -312.85958 0 Loop time of 14.8387 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.859380489 -312.859575445 -312.859575445 Force two-norm initial, final = 0.243255 6.08251e-09 Force max component initial, final = 0.200891 4.82673e-09 Final line search alpha, max atom move = 1 4.82673e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.567 | 13.567 | 13.567 | 0.0 | 91.43 Neigh | 0.29745 | 0.29745 | 0.29745 | 0.0 | 2.00 Comm | 0.20058 | 0.20058 | 0.20058 | 0.0 | 1.35 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.01 Other | | 0.7713 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 1048121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048121 -312.89358 -312.89358 -70.53484 148.65982 -118.31925 -241.94509 -312.89358 0 1048200 -312.894 -312.894 3.2939054 4.8241051 -0.67455736 5.7321685 -312.894 0 1048300 -312.89401 -312.89401 0.14608205 0.5776633 0.14942745 -0.28884461 -312.89401 0 1048400 -312.89401 -312.89401 -0.0040003365 0.04146599 0.00068255089 -0.05414955 -312.89401 0 1048500 -312.89401 -312.89401 3.5334057e-05 -0.00014401305 -0.00012353031 0.00037354553 -312.89401 0 1048600 -312.89401 -312.89401 -6.9777337e-08 -5.759881e-08 8.7091823e-08 -2.3882502e-07 -312.89401 0 1048700 -312.89401 -312.89401 7.9103535e-10 1.6176473e-09 -4.3716568e-10 1.1926245e-09 -312.89401 0 1048717 -312.89401 -312.89401 3.6189425e-09 -4.6387303e-10 2.7676122e-09 8.5530884e-09 -312.89401 0 Loop time of 10.0756 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.893581588 -312.894007664 -312.894007664 Force two-norm initial, final = 0.381235 1.13356e-11 Force max component initial, final = 0.293713 1.03836e-11 Final line search alpha, max atom move = 1 1.03836e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.096 | 9.096 | 9.096 | 0.0 | 90.28 Neigh | 0.23903 | 0.23903 | 0.23903 | 0.0 | 2.37 Comm | 0.1564 | 0.1564 | 0.1564 | 0.0 | 1.55 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.01 Other | | 0.5827 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048717 -312.93706 -312.93706 -54.075788 257.75756 -149.83576 -270.14916 -312.93706 0 1048800 -312.93768 -312.93768 -5.1032907 0.070965535 -9.2678452 -6.1129925 -312.93768 0 1048900 -312.93769 -312.93769 0.53376714 0.75012961 2.568084 -1.7169122 -312.93769 0 1049000 -312.93769 -312.93769 -0.49811011 -0.81241078 0.20466705 -0.88658662 -312.93769 0 1049100 -312.93769 -312.93769 0.18608551 0.21566255 0.25470307 0.087890918 -312.93769 0 1049200 -312.93769 -312.93769 0.0074416484 0.017903512 0.0094811361 -0.0050597029 -312.93769 0 1049300 -312.93769 -312.93769 0.025233064 -0.0084350422 0.007963865 0.076170369 -312.93769 0 1049400 -312.93769 -312.93769 0.0021003143 -0.00016486419 -0.001505836 0.0079716431 -312.93769 0 1049500 -312.93769 -312.93769 -1.671399e-06 -0.00013570196 0.00012596849 4.7192791e-06 -312.93769 0 1049539 -312.93769 -312.93769 7.7746516e-05 0.00032617654 -0.00029144069 0.0001985037 -312.93769 0 Loop time of 13.7926 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 = -312.937060485 -312.937690907 -312.937690907 Force two-norm initial, final = 0.497595 5.93632e-07 Force max component initial, final = 0.327918 3.95805e-07 Final line search alpha, max atom move = 1 3.95805e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.413 | 12.413 | 12.413 | 0.0 | 90.00 Neigh | 0.30499 | 0.30499 | 0.30499 | 0.0 | 2.21 Comm | 0.27073 | 0.27073 | 0.27073 | 0.0 | 1.96 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0016758 | 0.0016758 | 0.0016758 | 0.0 | 0.01 Other | | 0.8014 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 50 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 : 1049539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049539 -312.98637 -312.98637 -100.75465 241.51038 -204.42469 -339.34964 -312.98637 0 1049600 -312.98728 -312.98728 -8.2851645 2.0364011 1.9083535 -28.800248 -312.98728 0 1049700 -312.9873 -312.9873 -1.2439763 -1.5055949 -1.3393147 -0.88701935 -312.9873 0 1049800 -312.9873 -312.9873 0.019683819 -0.046687925 0.41537795 -0.30963857 -312.9873 0 1049900 -312.9873 -312.9873 -0.18422581 -0.12272418 -0.20669041 -0.22326284 -312.9873 0 1050000 -312.9873 -312.9873 -0.22291164 -0.24468001 -0.17139702 -0.25265788 -312.9873 0 1050100 -312.9873 -312.9873 -0.099975092 -0.088174462 -0.14228488 -0.069465936 -312.9873 0 1050200 -312.9873 -312.9873 -0.059160144 -0.059255501 -0.045201046 -0.073023884 -312.9873 0 1050300 -312.9873 -312.9873 0.0024971351 0.02454881 0.00029368763 -0.017351092 -312.9873 0 1050400 -312.9873 -312.9873 3.2674075e-07 -4.4922213e-06 4.6559772e-06 8.1646628e-07 -312.9873 0 1050500 -312.9873 -312.9873 -2.7579346e-08 -3.5100138e-08 -2.5409533e-08 -2.2228369e-08 -312.9873 0 1050511 -312.9873 -312.9873 5.4425262e-09 4.7473519e-09 4.5559366e-09 7.0242903e-09 -312.9873 0 Loop time of 16.2949 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.9863749 -312.987304081 -312.987304081 Force two-norm initial, final = 0.57438 1.59672e-11 Force max component initial, final = 0.411884 8.52624e-12 Final line search alpha, max atom move = 1 8.52624e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.863 | 14.863 | 14.863 | 0.0 | 91.21 Neigh | 0.24768 | 0.24768 | 0.24768 | 0.0 | 1.52 Comm | 0.27502 | 0.27502 | 0.27502 | 0.0 | 1.69 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.022364 | 0.022364 | 0.022364 | 0.0 | 0.14 Other | | 0.8861 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 1050511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050511 -313.03799 -313.03799 -103.4058 274.24278 -237.59695 -346.86322 -313.03799 0 1050600 -313.03898 -313.03898 2.3447347 -2.5782857 5.4784853 4.1340045 -313.03898 0 1050700 -313.03899 -313.03899 0.99931197 0.55712343 0.89143761 1.5493749 -313.03899 0 1050800 -313.03899 -313.03899 0.059772102 -0.59821332 1.4852089 -0.70767928 -313.03899 0 1050900 -313.03899 -313.03899 0.066434391 -0.033939832 0.26393871 -0.030695706 -313.03899 0 1051000 -313.03899 -313.03899 0.0025201161 -0.0030947595 0.015258548 -0.0046034396 -313.03899 0 1051100 -313.03899 -313.03899 0.00064497574 0.00067217958 0.0012243252 3.8422441e-05 -313.03899 0 1051200 -313.03899 -313.03899 0.00010896625 0.00015741261 8.8626767e-05 8.085939e-05 -313.03899 0 1051300 -313.03899 -313.03899 6.1602953e-08 1.4109421e-08 -1.4114633e-08 1.8481407e-07 -313.03899 0 1051398 -313.03899 -313.03899 -5.6759826e-09 -9.7843964e-09 -7.7836785e-09 5.4012711e-10 -313.03899 0 Loop time of 14.7313 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.037989116 -313.038993717 -313.038993717 Force two-norm initial, final = 0.620181 1.54276e-11 Force max component initial, final = 0.420943 1.1869e-11 Final line search alpha, max atom move = 1 1.1869e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.39 | 13.39 | 13.39 | 0.0 | 90.89 Neigh | 0.2968 | 0.2968 | 0.2968 | 0.0 | 2.01 Comm | 0.26893 | 0.26893 | 0.26893 | 0.0 | 1.83 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 0.01 Other | | 0.7736 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 1051398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051398 -313.08491 -313.08491 -56.285396 359.89255 -245.20455 -283.54419 -313.08491 0 1051400 -313.08507 -313.08507 -45.208173 -64.863454 -40.266886 -30.494181 -313.08507 0 1051500 -313.0857 -313.0857 -2.9178526 -7.3954004 -2.038 0.67984265 -313.0857 0 1051600 -313.0857 -313.0857 1.5056661 1.5452776 2.8547267 0.11699406 -313.0857 0 1051700 -313.0857 -313.0857 -0.32636939 -1.066909 0.1949542 -0.10715334 -313.0857 0 1051800 -313.0857 -313.0857 0.020964372 0.021968456 0.27313811 -0.23221346 -313.0857 0 1051900 -313.0857 -313.0857 -0.027415634 -0.069141971 -0.016824326 0.0037193942 -313.0857 0 1052000 -313.0857 -313.0857 0.02140174 0.015528933 0.025119492 0.023556797 -313.0857 0 1052041 -313.0857 -313.0857 0.0013038247 0.001075871 0.0015211676 0.0013144355 -313.0857 0 Loop time of 10.7663 on 1 procs for 643 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.084905021 -313.085703025 -313.085703025 Force two-norm initial, final = 0.638829 3.74839e-06 Force max component initial, final = 0.436691 1.84609e-06 Final line search alpha, max atom move = 1 1.84609e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7201 | 9.7201 | 9.7201 | 0.0 | 90.28 Neigh | 0.20401 | 0.20401 | 0.20401 | 0.0 | 1.89 Comm | 0.1912 | 0.1912 | 0.1912 | 0.0 | 1.78 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.6494 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 1052041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052041 -313.12036 -313.12036 -95.603805 291.47079 -261.32838 -316.95383 -313.12036 0 1052100 -313.12101 -313.12101 6.4683464 20.760136 12.079139 -13.434236 -313.12101 0 1052200 -313.12105 -313.12105 4.4768631 1.6375273 2.3356472 9.4574149 -313.12105 0 1052300 -313.12105 -313.12105 0.095296651 0.044184887 0.10161171 0.14009335 -313.12105 0 1052400 -313.12105 -313.12105 0.028264772 0.29611122 0.0055768825 -0.21689378 -313.12105 0 1052500 -313.12105 -313.12105 0.005399755 0.0058655647 0.0011525273 0.0091811729 -313.12105 0 1052600 -313.12105 -313.12105 0.00061427516 -0.0045584622 0.0026915009 0.0037097867 -313.12105 0 1052700 -313.12105 -313.12105 7.4870711e-06 -1.8889533e-05 1.57843e-05 2.5566447e-05 -313.12105 0 1052800 -313.12105 -313.12105 -2.0190359e-07 -2.4947706e-07 -1.4338687e-07 -2.1284685e-07 -313.12105 0 1052805 -313.12105 -313.12105 5.0468387e-09 9.0539306e-07 -7.0060805e-07 -1.896445e-07 -313.12105 0 Loop time of 12.6997 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 = -313.120357625 -313.121047088 -313.121047088 Force two-norm initial, final = 0.616902 2.11135e-09 Force max component initial, final = 0.384559 1.09801e-09 Final line search alpha, max atom move = 1 1.09801e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.555 | 11.555 | 11.555 | 0.0 | 90.98 Neigh | 0.20025 | 0.20025 | 0.20025 | 0.0 | 1.58 Comm | 0.17673 | 0.17673 | 0.17673 | 0.0 | 1.39 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.017829 | 0.017829 | 0.017829 | 0.0 | 0.14 Other | | 0.75 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 1052805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052805 -313.13909 -313.13909 4.8128611 358.36261 -242.72523 -101.19879 -313.13909 0 1052900 -313.13931 -313.13931 -0.73088311 -3.0031721 -1.1266108 1.9371336 -313.13931 0 1053000 -313.13931 -313.13931 -0.90029155 -1.444965 -0.59050338 -0.66540623 -313.13931 0 1053100 -313.13931 -313.13931 -0.04408628 -0.052657266 0.032889687 -0.11249126 -313.13931 0 1053200 -313.13931 -313.13931 0.12671039 0.056319657 0.12149877 0.20231274 -313.13931 0 1053262 -313.13931 -313.13931 0.014374097 0.0035177534 0.0033994686 0.03620507 -313.13931 0 Loop time of 7.51517 on 1 procs for 457 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 = -313.139094953 -313.139311373 -313.139311373 Force two-norm initial, final = 0.540648 4.45182e-05 Force max component initial, final = 0.434735 4.39246e-05 Final line search alpha, max atom move = 1 4.39246e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8782 | 6.8782 | 6.8782 | 0.0 | 91.52 Neigh | 0.0085506 | 0.0085506 | 0.0085506 | 0.0 | 0.11 Comm | 0.261 | 0.261 | 0.261 | 0.0 | 3.47 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.01 Other | | 0.3664 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 1053262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053262 -313.13352 -313.13352 -33.043417 231.95614 -266.28775 -64.798641 -313.13352 0 1053300 -313.13366 -313.13366 0.66670687 7.6807786 3.0364302 -8.7170881 -313.13366 0 1053400 -313.13367 -313.13367 4.0956536 7.579023 1.0128653 3.6950724 -313.13367 0 1053500 -313.13368 -313.13368 0.86885939 4.7235704 -2.4284125 0.31142024 -313.13368 0 1053600 -313.13368 -313.13368 0.90051092 2.575191 -0.60481846 0.7311602 -313.13368 0 1053700 -313.13368 -313.13368 0.0089861122 -0.054670284 0.074682972 0.0069456488 -313.13368 0 1053800 -313.13368 -313.13368 0.00022516061 0.0069465042 -0.003645839 -0.0026251833 -313.13368 0 1053900 -313.13368 -313.13368 -2.8167985e-05 -0.00054881185 -2.3421098e-05 0.00048772899 -313.13368 0 1054000 -313.13368 -313.13368 5.1721624e-07 1.4588603e-08 -4.6723663e-08 1.5837838e-06 -313.13368 0 1054100 -313.13368 -313.13368 -1.1875298e-09 6.2316538e-09 -4.8356888e-08 3.8562644e-08 -313.13368 0 1054132 -313.13368 -313.13368 3.9909501e-08 4.9585922e-08 4.9307614e-08 2.0834966e-08 -313.13368 0 Loop time of 14.778 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.133524907 -313.133681893 -313.133681893 Force two-norm initial, final = 0.436182 9.00991e-11 Force max component initial, final = 0.32304 6.01359e-11 Final line search alpha, max atom move = 1 6.01359e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.204 | 13.204 | 13.204 | 0.0 | 89.35 Neigh | 0.31637 | 0.31637 | 0.31637 | 0.0 | 2.14 Comm | 0.38026 | 0.38026 | 0.38026 | 0.0 | 2.57 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.14 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.01 Other | | 0.8546 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 64 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 : 1054132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054132 -313.0996 -313.0996 42.423422 173.27973 -250.48472 204.47526 -313.0996 0 1054200 -313.10002 -313.10002 0.01548763 -3.286693 1.1362616 2.1968943 -313.10002 0 1054300 -313.10004 -313.10004 0.079049647 1.8789116 -0.092854932 -1.5489077 -313.10004 0 1054400 -313.10004 -313.10004 -0.024452506 -0.99496895 0.030393494 0.89121794 -313.10004 0 1054500 -313.10004 -313.10004 0.0045103559 0.070061613 0.025945232 -0.082475777 -313.10004 0 1054600 -313.10004 -313.10004 0.0038814693 -0.042711199 0.0353787 0.018976907 -313.10004 0 1054700 -313.10004 -313.10004 -0.023272422 0.008029287 -0.06179116 -0.016055393 -313.10004 0 1054800 -313.10004 -313.10004 -0.12962726 -0.082306843 -0.19835699 -0.10821796 -313.10004 0 1054900 -313.10004 -313.10004 -0.0050777519 -0.010279713 -0.013792028 0.0088384848 -313.10004 0 1054937 -313.10004 -313.10004 1.9888284e-05 0.00038195035 -0.00060056786 0.00027828235 -313.10004 0 Loop time of 13.5823 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.099601776 -313.100037663 -313.100037663 Force two-norm initial, final = 0.451457 1.7717e-06 Force max component initial, final = 0.303855 7.28771e-07 Final line search alpha, max atom move = 1 7.28771e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.425 | 12.425 | 12.425 | 0.0 | 91.48 Neigh | 0.29929 | 0.29929 | 0.29929 | 0.0 | 2.20 Comm | 0.28659 | 0.28659 | 0.28659 | 0.0 | 2.11 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.16 Other | | 0.5487 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 62 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 : 1054937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054937 -313.03757 -313.03757 117.21957 85.073674 -213.01149 479.59654 -313.03757 0 1055000 -313.03905 -313.03905 -3.9949073 -7.8677728 -2.1321887 -1.9847605 -313.03905 0 1055100 -313.03909 -313.03909 -0.87977244 3.6041922 -1.7004559 -4.5430536 -313.03909 0 1055200 -313.0391 -313.0391 0.72615659 1.0298206 -0.40571715 1.5543664 -313.0391 0 1055300 -313.0391 -313.0391 -0.12175789 0.99796305 -0.16394757 -1.1992892 -313.0391 0 1055400 -313.0391 -313.0391 -0.36822424 -0.41677458 -0.39583674 -0.2920614 -313.0391 0 1055500 -313.0391 -313.0391 0.15480196 0.29810984 0.15970177 0.0065942781 -313.0391 0 1055600 -313.0391 -313.0391 0.044326261 0.067867695 0.2204363 -0.15532521 -313.0391 0 1055700 -313.0391 -313.0391 0.0021815836 -0.032090524 -0.03395592 0.072591194 -313.0391 0 1055742 -313.0391 -313.0391 -0.0028939374 -0.00061059458 0.0057815356 -0.013852753 -313.0391 0 Loop time of 13.4854 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.037566111 -313.039100425 -313.039100425 Force two-norm initial, final = 0.660727 1.98121e-05 Force max component initial, final = 0.581838 1.68035e-05 Final line search alpha, max atom move = 1 1.68035e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.226 | 12.226 | 12.226 | 0.0 | 90.66 Neigh | 0.21898 | 0.21898 | 0.21898 | 0.0 | 1.62 Comm | 0.24061 | 0.24061 | 0.24061 | 0.0 | 1.78 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.022115 | 0.022115 | 0.022115 | 0.0 | 0.16 Other | | 0.7771 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 1055742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055742 -312.95082 -312.95082 189.09682 47.452233 -158.40886 678.24708 -312.95082 0 1055800 -312.95367 -312.95367 -8.6201638 -22.496935 6.5633741 -9.9269309 -312.95367 0 1055900 -312.95378 -312.95378 1.6938411 1.3681007 0.83738768 2.8760349 -312.95378 0 1056000 -312.95378 -312.95378 -0.33898919 -0.60088862 -2.142573 1.726494 -312.95378 0 1056100 -312.95378 -312.95378 0.0020523672 0.026415567 -0.0028197643 -0.017438701 -312.95378 0 1056151 -312.95378 -312.95378 -0.031225081 -0.024105278 -0.034919426 -0.034650538 -312.95378 0 Loop time of 7.22774 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.950815088 -312.953783889 -312.953783889 Force two-norm initial, final = 0.871556 7.66375e-05 Force max component initial, final = 0.822968 4.23873e-05 Final line search alpha, max atom move = 1 4.23873e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3603 | 6.3603 | 6.3603 | 0.0 | 88.00 Neigh | 0.38194 | 0.38194 | 0.38194 | 0.0 | 5.28 Comm | 0.088185 | 0.088185 | 0.088185 | 0.0 | 1.22 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.01 Other | | 0.3963 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 1056151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056151 -312.84491 -312.84491 161.07575 -75.557409 -153.2993 712.08396 -312.84491 0 1056200 -312.84853 -312.84853 9.2430146 -1.3340713 5.2918914 23.771224 -312.84853 0 1056300 -312.84871 -312.84871 -0.58568902 8.8407542 -15.821109 5.2232879 -312.84871 0 1056400 -312.84872 -312.84872 -1.143247 1.9726244 -4.1447126 -1.2576527 -312.84872 0 1056500 -312.84872 -312.84872 1.8315952 0.75797793 1.6532713 3.0835363 -312.84872 0 1056600 -312.84872 -312.84872 -0.13613911 0.42077091 0.14397645 -0.97316468 -312.84872 0 1056700 -312.84872 -312.84872 -0.046458142 -0.15843831 -0.40295452 0.4220184 -312.84872 0 1056800 -312.84872 -312.84872 0.2902559 0.30767165 0.33996626 0.2231298 -312.84872 0 1056900 -312.84872 -312.84872 -0.036914819 0.085961583 -0.14335175 -0.053354287 -312.84872 0 1057000 -312.84872 -312.84872 -0.0037115204 -0.0060286524 -0.0022275472 -0.0028783616 -312.84872 0 1057095 -312.84872 -312.84872 2.0581944e-06 2.2569192e-05 -6.7218773e-06 -9.6727313e-06 -312.84872 0 Loop time of 15.9667 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.844907634 -312.848721227 -312.848721227 Force two-norm initial, final = 0.922527 6.1116e-08 Force max component initial, final = 0.864264 2.74021e-08 Final line search alpha, max atom move = 1 2.74021e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.254 | 14.254 | 14.254 | 0.0 | 89.27 Neigh | 0.50524 | 0.50524 | 0.50524 | 0.0 | 3.16 Comm | 0.29155 | 0.29155 | 0.29155 | 0.0 | 1.83 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.14 Other | | 0.8934 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 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 : 1057095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057095 -312.72549 -312.72549 153.12508 -194.45765 -128.71625 782.54915 -312.72549 0 1057100 -312.7286 -312.7286 -60.098745 -12.368604 -91.473176 -76.454454 -312.7286 0 1057200 -312.73027 -312.73027 -1.2953877 0.65726328 -6.062656 1.5192298 -312.73027 0 1057300 -312.73028 -312.73028 -0.75693081 -0.07144231 -1.3418457 -0.85750444 -312.73028 0 1057400 -312.73028 -312.73028 -2.0096067 -1.451088 -3.9567056 -0.62102653 -312.73028 0 1057500 -312.73028 -312.73028 0.017815507 -0.0017451415 0.00098818057 0.054203482 -312.73028 0 1057600 -312.73028 -312.73028 -0.00046638258 0.0014056735 -0.0004300987 -0.0023747225 -312.73028 0 1057700 -312.73028 -312.73028 -3.1595745e-06 -2.1483825e-05 1.172873e-05 2.7637101e-07 -312.73028 0 1057800 -312.73028 -312.73028 1.490415e-08 9.4282637e-09 2.3141383e-08 1.2142804e-08 -312.73028 0 1057863 -312.73028 -312.73028 2.2050006e-08 4.4126457e-08 -3.0788227e-08 5.2811788e-08 -312.73028 0 Loop time of 12.9421 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.725488862 -312.730282891 -312.730282891 Force two-norm initial, final = 1.02935 9.97195e-11 Force max component initial, final = 0.950007 6.40995e-11 Final line search alpha, max atom move = 1 6.40995e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 88.87 Neigh | 0.37321 | 0.37321 | 0.37321 | 0.0 | 2.88 Comm | 0.34671 | 0.34671 | 0.34671 | 0.0 | 2.68 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.01 Other | | 0.7183 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 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 : 1057863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057863 -312.60017 -312.60017 163.18388 -250.27174 -98.583531 838.4069 -312.60017 0 1057900 -312.60512 -312.60512 -57.321693 -40.072612 -53.773683 -78.118785 -312.60512 0 1058000 -312.60538 -312.60538 -3.0343682 0.04766617 -3.5917616 -5.5590092 -312.60538 0 1058100 -312.60538 -312.60538 -0.034505791 1.1153458 -1.1018238 -0.1170394 -312.60538 0 1058200 -312.60538 -312.60538 0.43941306 -1.5882306 2.3216616 0.58480814 -312.60538 0 1058300 -312.60538 -312.60538 -0.022622713 -0.031439329 -0.034156438 -0.0022723721 -312.60538 0 1058400 -312.60538 -312.60538 0.0084542928 0.028298453 0.014218244 -0.017153819 -312.60538 0 1058488 -312.60538 -312.60538 -0.00036622673 -0.00024413875 -0.0035812042 0.0027266628 -312.60538 0 Loop time of 10.5977 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.600173513 -312.60538366 -312.60538366 Force two-norm initial, final = 1.10888 6.67626e-06 Force max component initial, final = 1.01809 4.34971e-06 Final line search alpha, max atom move = 1 4.34971e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4807 | 9.4807 | 9.4807 | 0.0 | 89.46 Neigh | 0.31778 | 0.31778 | 0.31778 | 0.0 | 3.00 Comm | 0.23629 | 0.23629 | 0.23629 | 0.0 | 2.23 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.01 Other | | 0.5614 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058488 -312.47474 -312.47474 179.67018 -268.39682 -48.428254 855.83562 -312.47474 0 1058500 -312.47892 -312.47892 34.564432 27.978792 227.77775 -152.06325 -312.47892 0 1058600 -312.48007 -312.48007 1.0294317 1.7797562 1.3513719 -0.042833041 -312.48007 0 1058700 -312.48008 -312.48008 -0.64398978 -2.0384228 -0.66706651 0.77351998 -312.48008 0 1058800 -312.48008 -312.48008 0.044109817 0.037183264 -0.097853658 0.19299984 -312.48008 0 1058900 -312.48008 -312.48008 0.034222836 0.099135329 -0.08255095 0.086084129 -312.48008 0 1059000 -312.48008 -312.48008 0.0024907576 0.010376827 0.0032908847 -0.0061954388 -312.48008 0 1059100 -312.48008 -312.48008 1.9375075e-05 3.6925085e-05 -4.0454457e-06 2.5245587e-05 -312.48008 0 1059109 -312.48008 -312.48008 -8.6929954e-06 -3.5380426e-05 -1.4581057e-05 2.3882496e-05 -312.48008 0 Loop time of 10.7493 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.474740188 -312.480075624 -312.480075624 Force two-norm initial, final = 1.13057 6.15601e-08 Force max component initial, final = 1.03955 4.30003e-08 Final line search alpha, max atom move = 1 4.30003e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4999 | 9.4999 | 9.4999 | 0.0 | 88.38 Neigh | 0.43624 | 0.43624 | 0.43624 | 0.0 | 4.06 Comm | 0.40933 | 0.40933 | 0.40933 | 0.0 | 3.81 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.20 Other | | 0.3818 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 93 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 : 1059109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059109 -312.51129 -312.51129 -26.397961 17.580757 104.88503 -201.65967 -312.51129 0 1059200 -312.51159 -312.51159 2.0565644 1.3994355 2.1473213 2.6229364 -312.51159 0 1059300 -312.5116 -312.5116 0.11563735 0.7674626 -1.150698 0.73014744 -312.5116 0 1059400 -312.5116 -312.5116 -0.096854812 0.084402811 -0.68113883 0.30617158 -312.5116 0 1059500 -312.5116 -312.5116 0.13673827 0.11363662 0.19274887 0.10382931 -312.5116 0 1059600 -312.5116 -312.5116 0.014602095 0.024892715 0.051770117 -0.032856547 -312.5116 0 1059700 -312.5116 -312.5116 0.00065514533 -0.0015484289 0.00076545135 0.0027484136 -312.5116 0 1059800 -312.5116 -312.5116 0.0001033053 0.00014268388 4.6726727e-05 0.00012050529 -312.5116 0 1059900 -312.5116 -312.5116 4.0092548e-09 1.5328772e-09 -2.8830668e-08 3.9325555e-08 -312.5116 0 1059936 -312.5116 -312.5116 -2.6690755e-09 1.635953e-09 -6.135171e-09 -3.5080084e-09 -312.5116 0 Loop time of 13.7736 on 1 procs for 827 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.511291331 -312.511596806 -312.511596806 Force two-norm initial, final = 0.285704 1.02694e-11 Force max component initial, final = 0.245027 7.45366e-12 Final line search alpha, max atom move = 1 7.45366e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.482 | 12.482 | 12.482 | 0.0 | 90.62 Neigh | 0.19867 | 0.19867 | 0.19867 | 0.0 | 1.44 Comm | 0.2457 | 0.2457 | 0.2457 | 0.0 | 1.78 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.022059 | 0.022059 | 0.022059 | 0.0 | 0.16 Other | | 0.8254 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 1059936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059936 -312.39047 -312.39047 155.57762 -291.31109 -40.552937 798.5969 -312.39047 0 1060000 -312.39476 -312.39476 -24.193327 -36.641351 -6.2844123 -29.654218 -312.39476 0 1060100 -312.39488 -312.39488 -2.8777803 -0.12414069 -5.7416436 -2.7675567 -312.39488 0 1060200 -312.39488 -312.39488 -0.16498372 0.45344102 0.4748724 -1.4232646 -312.39488 0 1060300 -312.39488 -312.39488 0.089212677 0.1664669 0.0213665 0.079804634 -312.39488 0 1060400 -312.39488 -312.39488 0.0001876407 0.00013727899 0.00010756235 0.00031808076 -312.39488 0 1060494 -312.39488 -312.39488 4.8582541e-06 -7.2691094e-06 1.3002724e-05 8.8411478e-06 -312.39488 0 Loop time of 9.39776 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.390466197 -312.394882212 -312.394882212 Force two-norm initial, final = 1.06961 2.16581e-08 Force max component initial, final = 0.970288 1.58012e-08 Final line search alpha, max atom move = 1 1.58012e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3722 | 8.3722 | 8.3722 | 0.0 | 89.09 Neigh | 0.4211 | 0.4211 | 0.4211 | 0.0 | 4.48 Comm | 0.23323 | 0.23323 | 0.23323 | 0.0 | 2.48 Output | 0.020516 | 0.020516 | 0.020516 | 0.0 | 0.22 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.01 Other | | 0.3497 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 1060494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060494 -312.28352 -312.28352 185.05473 -228.46595 -24.811187 808.44132 -312.28352 0 1060500 -312.28614 -312.28614 20.799264 -23.029163 42.225999 43.200956 -312.28614 0 1060600 -312.28774 -312.28774 23.730217 45.68388 13.86734 11.63943 -312.28774 0 1060700 -312.28778 -312.28778 1.1111945 1.6186146 2.3925612 -0.67759239 -312.28778 0 1060800 -312.28778 -312.28778 0.15617267 1.1097796 0.65205288 -1.2933145 -312.28778 0 1060900 -312.28778 -312.28778 -0.016259147 -1.3486033 0.37564904 0.92417686 -312.28778 0 1061000 -312.28778 -312.28778 0.051377076 -0.05091118 0.014703528 0.19033888 -312.28778 0 1061100 -312.28778 -312.28778 0.0016197959 0.0011606384 -0.0083192162 0.012017966 -312.28778 0 1061112 -312.28778 -312.28778 -0.0037895157 -0.01342015 -0.0053833563 0.0074349588 -312.28778 0 Loop time of 10.6666 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.283516783 -312.287780953 -312.287780953 Force two-norm initial, final = 1.05269 3.53967e-05 Force max component initial, final = 0.982498 1.63179e-05 Final line search alpha, max atom move = 1 1.63179e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2602 | 9.2602 | 9.2602 | 0.0 | 86.82 Neigh | 0.54473 | 0.54473 | 0.54473 | 0.0 | 5.11 Comm | 0.18099 | 0.18099 | 0.18099 | 0.0 | 1.70 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.01 Other | | 0.6791 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061112 -312.19129 -312.19129 153.20123 -207.58219 -13.233602 680.41949 -312.19129 0 1061200 -312.19435 -312.19435 -55.099597 -26.999033 -48.407509 -89.892249 -312.19435 0 1061300 -312.1944 -312.1944 1.6146884 3.1138749 3.3253777 -1.5951873 -312.1944 0 1061400 -312.1944 -312.1944 2.1670994 5.8280484 2.0798588 -1.4066091 -312.1944 0 1061500 -312.1944 -312.1944 -0.0033029388 -0.035275337 -0.044334886 0.069701406 -312.1944 0 1061600 -312.1944 -312.1944 -0.028835722 0.0087871969 -0.078754518 -0.016539845 -312.1944 0 1061700 -312.1944 -312.1944 -0.0076443287 0.023710321 -0.033768966 -0.012874341 -312.1944 0 1061800 -312.1944 -312.1944 -9.897838e-05 6.5195109e-05 -0.0004009805 3.8850249e-05 -312.1944 0 1061889 -312.1944 -312.1944 1.0279439e-08 -1.2429756e-08 -3.2472779e-09 4.6515352e-08 -312.1944 0 Loop time of 13.3083 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.191289833 -312.194404811 -312.194404811 Force two-norm initial, final = 0.893135 3.51781e-10 Force max component initial, final = 0.82719 7.17099e-11 Final line search alpha, max atom move = 1 7.17099e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 87.72 Neigh | 0.60712 | 0.60712 | 0.60712 | 0.0 | 4.56 Comm | 0.37336 | 0.37336 | 0.37336 | 0.0 | 2.81 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.16 Other | | 0.6312 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 101 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 : 1061889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061889 -312.11507 -312.11507 118.22092 -201.15059 -7.6047123 563.41807 -312.11507 0 1061900 -312.11664 -312.11664 26.355242 35.392166 30.322248 13.351313 -312.11664 0 1062000 -312.11708 -312.11708 8.7247358 33.767611 18.360029 -25.953432 -312.11708 0 1062100 -312.11709 -312.11709 0.95049847 2.7440035 3.3074398 -3.1999478 -312.11709 0 1062200 -312.11709 -312.11709 0.073858308 -1.1346201 0.68250095 0.67369407 -312.11709 0 1062300 -312.11709 -312.11709 0.25603738 -0.094860652 0.01803981 0.84493298 -312.11709 0 1062400 -312.11709 -312.11709 0.012964135 0.062931023 0.32013774 -0.34417635 -312.11709 0 1062500 -312.11709 -312.11709 -0.041552294 -0.042559927 -0.095319789 0.013222833 -312.11709 0 1062600 -312.11709 -312.11709 -0.0005665166 -0.0070375055 0.007015364 -0.0016774084 -312.11709 0 1062700 -312.11709 -312.11709 -8.8351868e-07 -4.4739408e-05 -1.0004113e-05 5.2092965e-05 -312.11709 0 1062800 -312.11709 -312.11709 6.4187245e-08 7.6428262e-08 6.8394578e-08 4.7738895e-08 -312.11709 0 1062900 -312.11709 -312.11709 -1.1756806e-08 -7.7454466e-10 -2.0388266e-08 -1.4107609e-08 -312.11709 0 1062912 -312.11709 -312.11709 6.5652948e-09 2.2193891e-09 7.8104284e-09 9.666067e-09 -312.11709 0 Loop time of 17.2871 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.11507126 -312.117091128 -312.117091128 Force two-norm initial, final = 0.750064 1.58519e-11 Force max component initial, final = 0.685163 1.17537e-11 Final line search alpha, max atom move = 1 1.17537e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.486 | 15.486 | 15.486 | 0.0 | 89.58 Neigh | 0.62379 | 0.62379 | 0.62379 | 0.0 | 3.61 Comm | 0.26408 | 0.26408 | 0.26408 | 0.0 | 1.53 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0020263 | 0.0020263 | 0.0020263 | 0.0 | 0.01 Other | | 0.9108 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 112 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 : 1062912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062912 -312.05647 -312.05647 120.76776 -87.175096 -1.1701562 450.64852 -312.05647 0 1063000 -312.05773 -312.05773 0.08646491 1.4452927 -1.0310517 -0.15484628 -312.05773 0 1063100 -312.05774 -312.05774 0.096946193 0.94626959 -2.1250048 1.4695738 -312.05774 0 1063200 -312.05774 -312.05774 -0.034852636 0.30304123 -0.016988932 -0.3906102 -312.05774 0 1063300 -312.05774 -312.05774 0.077605192 0.27372929 -0.057126001 0.016212288 -312.05774 0 1063400 -312.05774 -312.05774 -0.005422298 -0.012086454 -0.0077013915 0.0035209518 -312.05774 0 Loop time of 8.30276 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.056468393 -312.057740293 -312.057740293 Force two-norm initial, final = 0.576448 1.8262e-05 Force max component initial, final = 0.548137 1.47048e-05 Final line search alpha, max atom move = 1 1.47048e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2959 | 7.2959 | 7.2959 | 0.0 | 87.87 Neigh | 0.30339 | 0.30339 | 0.30339 | 0.0 | 3.65 Comm | 0.14339 | 0.14339 | 0.14339 | 0.0 | 1.73 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.01 Other | | 0.559 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 1063400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063400 -312.01651 -312.01651 41.872162 -126.38025 -1.8976171 253.89435 -312.01651 0 1063500 -312.017 -312.017 0.36453966 7.6361445 -7.0861612 0.54363574 -312.017 0 1063600 -312.017 -312.017 -0.37607921 -0.12930201 -0.51218162 -0.486754 -312.017 0 1063700 -312.017 -312.017 -0.15397074 -0.16208489 -0.12802958 -0.17179774 -312.017 0 1063800 -312.017 -312.017 -0.07299694 -0.036298686 -0.082012242 -0.10067989 -312.017 0 1063900 -312.017 -312.017 0.023029634 0.045640436 -0.01090343 0.034351897 -312.017 0 1064000 -312.017 -312.017 -0.00015983762 -0.00063593097 -0.0012841294 0.0014405475 -312.017 0 1064100 -312.017 -312.017 -1.9855505e-05 -6.8661573e-06 -1.4529663e-05 -3.8170696e-05 -312.017 0 1064123 -312.017 -312.017 2.6958389e-06 1.9146173e-06 3.2946051e-06 2.8782942e-06 -312.017 0 Loop time of 11.9301 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.016506763 -312.017001312 -312.017001312 Force two-norm initial, final = 0.357469 1.60456e-08 Force max component initial, final = 0.308881 4.0083e-09 Final line search alpha, max atom move = 1 4.0083e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.923 | 10.923 | 10.923 | 0.0 | 91.56 Neigh | 0.14101 | 0.14101 | 0.14101 | 0.0 | 1.18 Comm | 0.31249 | 0.31249 | 0.31249 | 0.0 | 2.62 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.01 Other | | 0.5518 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064123 -311.99606 -311.99606 1.3175936 -89.343442 -18.246751 111.54297 -311.99606 0 1064200 -311.99618 -311.99618 1.8659658 1.6189887 2.1169864 1.8619223 -311.99618 0 1064300 -311.99618 -311.99618 -0.12317147 0.14342047 -0.87844054 0.36550565 -311.99618 0 1064400 -311.99618 -311.99618 0.040514371 0.034560935 0.18195942 -0.09497724 -311.99618 0 1064500 -311.99618 -311.99618 -0.0031126659 0.029388988 0.024297529 -0.063024515 -311.99618 0 1064524 -311.99618 -311.99618 -0.00064836067 0.0022580429 -0.0032838406 -0.00091928433 -311.99618 0 Loop time of 6.59802 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.996064369 -311.996177619 -311.996177619 Force two-norm initial, final = 0.18141 5.27898e-06 Force max component initial, final = 0.135711 3.99536e-06 Final line search alpha, max atom move = 1 3.99536e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0858 | 6.0858 | 6.0858 | 0.0 | 92.24 Neigh | 0.074888 | 0.074888 | 0.074888 | 0.0 | 1.14 Comm | 0.078956 | 0.078956 | 0.078956 | 0.0 | 1.20 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.01 Other | | 0.3575 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064524 -311.99569 -311.99569 -26.165603 -46.251004 -2.6421005 -29.603705 -311.99569 0 1064600 -311.99571 -311.99571 0.48556802 -3.5920169 1.1182316 3.9304894 -311.99571 0 1064700 -311.99571 -311.99571 0.0041644235 -0.004643083 0.026069476 -0.0089331221 -311.99571 0 1064800 -311.99571 -311.99571 0.0021780251 0.0030425696 0.0015887514 0.0019027542 -311.99571 0 1064900 -311.99571 -311.99571 -7.2114863e-07 -7.6822979e-06 8.6178164e-06 -3.0989644e-06 -311.99571 0 1065000 -311.99571 -311.99571 -3.5064003e-09 2.9561957e-08 4.8945247e-08 -8.9026405e-08 -311.99571 0 1065100 -311.99571 -311.99571 1.0633028e-09 1.1691659e-09 1.0715836e-08 -8.6950935e-09 -311.99571 0 1065146 -311.99571 -311.99571 -1.2446165e-09 -9.3700336e-10 -8.3950868e-10 -1.9573376e-09 -311.99571 0 Loop time of 10.2703 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.99569032 -311.995709925 -311.995709925 Force two-norm initial, final = 0.0682153 3.59275e-12 Force max component initial, final = 0.0562729 2.38141e-12 Final line search alpha, max atom move = 1 2.38141e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3488 | 9.3488 | 9.3488 | 0.0 | 91.03 Neigh | 0.052994 | 0.052994 | 0.052994 | 0.0 | 0.52 Comm | 0.24952 | 0.24952 | 0.24952 | 0.0 | 2.43 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.01 Other | | 0.6175 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065146 -312.01525 -312.01525 -52.90277 -5.468501 15.664081 -168.90389 -312.01525 0 1065200 -312.01541 -312.01541 -2.7588143 -3.9501399 -2.8107896 -1.5155135 -312.01541 0 1065300 -312.01542 -312.01542 -0.20203025 -1.4304362 0.82204912 0.0022963234 -312.01542 0 1065400 -312.01542 -312.01542 -0.4700833 -0.54616706 -0.20653244 -0.6575504 -312.01542 0 1065500 -312.01542 -312.01542 -0.015738242 -0.0024234919 -0.019484936 -0.0253063 -312.01542 0 1065600 -312.01542 -312.01542 -0.00036649056 -0.00029095991 -0.00043499697 -0.0003735148 -312.01542 0 1065664 -312.01542 -312.01542 1.1763254e-06 -1.2096639e-06 -3.4831313e-06 8.2217713e-06 -312.01542 0 Loop time of 8.78638 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.015254666 -312.015421526 -312.015421526 Force two-norm initial, final = 0.212435 2.40212e-08 Force max component initial, final = 0.205495 1.00029e-08 Final line search alpha, max atom move = 1 1.00029e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7304 | 7.7304 | 7.7304 | 0.0 | 87.98 Neigh | 0.24276 | 0.24276 | 0.24276 | 0.0 | 2.76 Comm | 0.22263 | 0.22263 | 0.22263 | 0.0 | 2.53 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.017339 | 0.017339 | 0.017339 | 0.0 | 0.20 Other | | 0.5731 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1065664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065664 -312.05484 -312.05484 -66.271317 73.516379 3.3299994 -275.66033 -312.05484 0 1065700 -312.0553 -312.0553 -24.925355 -39.835934 -29.45016 -5.4899711 -312.0553 0 1065800 -312.05536 -312.05536 -0.21698501 3.4891348 -1.1799704 -2.9601195 -312.05536 0 1065900 -312.05536 -312.05536 0.011946991 -0.91757017 1.5255822 -0.57217108 -312.05536 0 1066000 -312.05536 -312.05536 0.00039428797 -0.0026350901 0.0025055038 0.0013124502 -312.05536 0 1066092 -312.05536 -312.05536 -4.782504e-05 -0.00017912884 -0.00017231521 0.00020796893 -312.05536 0 Loop time of 7.46405 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.054842204 -312.055361079 -312.055361079 Force two-norm initial, final = 0.359142 4.27553e-07 Force max component initial, final = 0.335351 2.53008e-07 Final line search alpha, max atom move = 1 2.53008e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5731 | 6.5731 | 6.5731 | 0.0 | 88.06 Neigh | 0.3848 | 0.3848 | 0.3848 | 0.0 | 5.16 Comm | 0.080661 | 0.080661 | 0.080661 | 0.0 | 1.08 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Other | | 0.4244 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 70 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 : 1066092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066092 -312.11269 -312.11269 -89.397771 97.398441 34.11126 -399.70301 -312.11269 0 1066100 -312.11352 -312.11352 -110.12651 -14.413953 -210.59711 -105.36846 -312.11352 0 1066200 -312.11379 -312.11379 2.09809 4.8202483 -1.2497665 2.723788 -312.11379 0 1066300 -312.11379 -312.11379 1.486681 0.60024439 4.7002795 -0.84048093 -312.11379 0 1066400 -312.11379 -312.11379 0.17497121 0.16099423 -0.11258758 0.47650697 -312.11379 0 1066500 -312.11379 -312.11379 -0.05479326 -0.17816543 -0.43062594 0.44441159 -312.11379 0 1066600 -312.11379 -312.11379 -0.0003069531 0.004628842 -0.0024167005 -0.0031330008 -312.11379 0 1066700 -312.11379 -312.11379 0.0011599259 0.00094212677 0.0012494274 0.0012882235 -312.11379 0 1066800 -312.11379 -312.11379 7.6649561e-05 0.00069417363 0.0006371801 -0.001101405 -312.11379 0 1066803 -312.11379 -312.11379 -8.9665158e-06 4.6145889e-05 -6.3298542e-05 -9.7468949e-06 -312.11379 0 Loop time of 11.9765 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.112687243 -312.113790479 -312.113790479 Force two-norm initial, final = 0.519749 7.00356e-07 Force max component initial, final = 0.486197 1.49557e-07 Final line search alpha, max atom move = 1 1.49557e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 91.40 Neigh | 0.2235 | 0.2235 | 0.2235 | 0.0 | 1.87 Comm | 0.22034 | 0.22034 | 0.22034 | 0.0 | 1.84 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 0.01 Other | | 0.5846 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 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 : 1066803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066803 -312.18874 -312.18874 -86.023641 232.60359 53.170573 -543.84508 -312.18874 0 1066900 -312.19063 -312.19063 17.567725 53.480834 -15.191845 14.414186 -312.19063 0 1067000 -312.19069 -312.19069 8.2061103 6.6827611 12.516954 5.4186153 -312.19069 0 1067100 -312.1907 -312.1907 -2.6718875 -3.1271659 -4.1796881 -0.70880859 -312.1907 0 1067200 -312.1907 -312.1907 -0.14578271 0.027820454 -0.14456431 -0.32060426 -312.1907 0 1067300 -312.1907 -312.1907 0.00093949524 0.007339931 0.020530309 -0.025051755 -312.1907 0 1067400 -312.1907 -312.1907 -0.016023191 -0.023355589 0.037706138 -0.06242012 -312.1907 0 1067500 -312.1907 -312.1907 -0.0017852869 -0.0013866887 -0.0014331096 -0.0025360623 -312.1907 0 1067600 -312.1907 -312.1907 -2.3834248e-06 7.4200335e-06 6.8414305e-06 -2.1411739e-05 -312.1907 0 1067700 -312.1907 -312.1907 2.3317338e-09 -6.2181461e-08 -5.1833102e-08 1.2100976e-07 -312.1907 0 1067759 -312.1907 -312.1907 1.6465753e-09 7.73001e-09 2.619851e-09 -5.410135e-09 -312.1907 0 Loop time of 16.2689 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.188736726 -312.190702297 -312.190702297 Force two-norm initial, final = 0.74243 1.28172e-11 Force max component initial, final = 0.661426 9.39761e-12 Final line search alpha, max atom move = 1 9.39761e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.492 | 14.492 | 14.492 | 0.0 | 89.08 Neigh | 0.4372 | 0.4372 | 0.4372 | 0.0 | 2.69 Comm | 0.41138 | 0.41138 | 0.41138 | 0.0 | 2.53 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.018341 | 0.018341 | 0.018341 | 0.0 | 0.11 Other | | 0.9098 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067759 -312.28126 -312.28126 -119.59211 264.51724 27.254401 -650.54796 -312.28126 0 1067800 -312.28387 -312.28387 -74.682497 26.993922 -174.93669 -76.104725 -312.28387 0 1067900 -312.28413 -312.28413 0.1961725 -2.0833058 3.4490969 -0.77727367 -312.28413 0 1068000 -312.28413 -312.28413 0.15758074 -1.3516532 0.54820624 1.2761891 -312.28413 0 1068100 -312.28413 -312.28413 0.89983375 0.73863549 -1.5316817 3.4925475 -312.28413 0 1068200 -312.28413 -312.28413 0.5359827 0.47780964 0.6715763 0.45856217 -312.28413 0 1068300 -312.28413 -312.28413 0.093669428 0.1860689 -0.087573759 0.18251314 -312.28413 0 1068400 -312.28413 -312.28413 -0.09890646 -0.061955791 -0.19982851 -0.03493508 -312.28413 0 1068500 -312.28413 -312.28413 -0.0086678827 -0.041482919 -0.044575692 0.060054964 -312.28413 0 1068600 -312.28413 -312.28413 4.3988446e-05 -3.5260115e-05 5.0934127e-05 0.00011629133 -312.28413 0 1068667 -312.28413 -312.28413 -7.5684546e-07 1.2355458e-06 -7.0480371e-06 3.5419549e-06 -312.28413 0 Loop time of 15.4498 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.281263516 -312.284133847 -312.284133847 Force two-norm initial, final = 0.879417 3.70287e-08 Force max component initial, final = 0.791023 8.56835e-09 Final line search alpha, max atom move = 1 8.56835e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.853 | 13.853 | 13.853 | 0.0 | 89.67 Neigh | 0.43083 | 0.43083 | 0.43083 | 0.0 | 2.79 Comm | 0.42906 | 0.42906 | 0.42906 | 0.0 | 2.78 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.022344 | 0.022344 | 0.022344 | 0.0 | 0.14 Other | | 0.7141 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 86 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 : 1068667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068667 -312.38744 -312.38744 -135.3124 263.99318 23.52953 -693.45992 -312.38744 0 1068700 -312.39056 -312.39056 2.8435585 30.560365 -37.172554 15.142865 -312.39056 0 1068800 -312.39094 -312.39094 -1.1539036 16.336958 -9.5699796 -10.228689 -312.39094 0 1068900 -312.39096 -312.39096 -0.44990126 -0.15852076 0.44805747 -1.6392405 -312.39096 0 1069000 -312.39096 -312.39096 -0.0043564616 0.10383672 -0.016300904 -0.1006052 -312.39096 0 1069100 -312.39096 -312.39096 6.9295256e-06 0.0001323914 -0.00011300774 1.4049127e-06 -312.39096 0 1069200 -312.39096 -312.39096 1.1576243e-08 2.5070478e-08 2.9374647e-08 -1.9716396e-08 -312.39096 0 1069300 -312.39096 -312.39096 -3.291524e-08 -2.0863225e-08 -5.4421866e-08 -2.3460629e-08 -312.39096 0 1069320 -312.39096 -312.39096 -3.8837133e-09 -6.7975829e-09 -4.1419262e-09 -7.1163092e-10 -312.39096 0 Loop time of 11.3535 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.387444453 -312.390960573 -312.390960573 Force two-norm initial, final = 0.932439 1.15597e-11 Force max component initial, final = 0.842971 8.25935e-12 Final line search alpha, max atom move = 1 8.25935e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8422 | 9.8422 | 9.8422 | 0.0 | 86.69 Neigh | 0.59953 | 0.59953 | 0.59953 | 0.0 | 5.28 Comm | 0.22097 | 0.22097 | 0.22097 | 0.0 | 1.95 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.19 Other | | 0.6689 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1069320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069320 -312.50218 -312.50218 -143.53707 273.22638 38.119315 -741.95689 -312.50218 0 1069400 -312.50623 -312.50623 -5.1205297 -10.713352 -3.7371247 -0.91111215 -312.50623 0 1069500 -312.50633 -312.50633 0.16873072 1.0122299 -0.18529496 -0.32074272 -312.50633 0 1069600 -312.50633 -312.50633 0.18688806 -0.43564449 0.48126333 0.51504535 -312.50633 0 1069700 -312.50633 -312.50633 0.19213799 0.19657947 0.13777703 0.24205748 -312.50633 0 1069733 -312.50633 -312.50633 -0.0039789518 -0.0019070562 0.0033998769 -0.013429676 -312.50633 0 Loop time of 7.32742 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.502179906 -312.506330473 -312.506330473 Force two-norm initial, final = 0.994936 3.62568e-05 Force max component initial, final = 0.901707 1.63242e-05 Final line search alpha, max atom move = 1 1.63242e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3149 | 6.3149 | 6.3149 | 0.0 | 86.18 Neigh | 0.41422 | 0.41422 | 0.41422 | 0.0 | 5.65 Comm | 0.15924 | 0.15924 | 0.15924 | 0.0 | 2.17 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.29 Other | | 0.4176 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069733 -312.62126 -312.62126 -159.77266 253.06379 30.860096 -763.24186 -312.62126 0 1069800 -312.62564 -312.62564 -29.597962 -2.4123077 -77.285965 -9.0956131 -312.62564 0 1069900 -312.62583 -312.62583 -0.76055623 -2.2031643 -0.21221654 0.13371218 -312.62583 0 1070000 -312.62583 -312.62583 -1.2467896 0.21801761 -2.7346351 -1.2237515 -312.62583 0 1070100 -312.62584 -312.62584 1.0819867 0.37839807 2.6933566 0.17420535 -312.62584 0 1070200 -312.62584 -312.62584 -0.010486655 -0.0061315315 -0.024916324 -0.00041211035 -312.62584 0 1070283 -312.62584 -312.62584 0.00029394038 -0.00054728995 8.1084313e-05 0.0013480268 -312.62584 0 Loop time of 9.60563 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.621259731 -312.625835426 -312.625835426 Force two-norm initial, final = 1.01278 4.82019e-06 Force max component initial, final = 0.927343 1.63813e-06 Final line search alpha, max atom move = 1 1.63813e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3308 | 8.3308 | 8.3308 | 0.0 | 86.73 Neigh | 0.55726 | 0.55726 | 0.55726 | 0.0 | 5.80 Comm | 0.2968 | 0.2968 | 0.2968 | 0.0 | 3.09 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.01 Other | | 0.4195 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070283 -312.73946 -312.73946 -142.87518 235.78262 76.188196 -740.59635 -312.73946 0 1070300 -312.74291 -312.74291 39.167504 142.23154 100.60324 -125.33227 -312.74291 0 1070400 -312.74382 -312.74382 3.084906 -12.842124 1.6792537 20.417588 -312.74382 0 1070500 -312.74387 -312.74387 -0.25179502 -1.2963177 0.28278148 0.25815115 -312.74387 0 1070600 -312.74387 -312.74387 -0.18168657 -0.082864716 -0.013376403 -0.44881859 -312.74387 0 1070700 -312.74387 -312.74387 0.39892262 0.42550737 0.70256692 0.068693565 -312.74387 0 1070800 -312.74387 -312.74387 -0.023828166 -0.022235598 -0.012565781 -0.036683118 -312.74387 0 1070900 -312.74387 -312.74387 0.0017470508 0.0016061237 0.0021994361 0.0014355925 -312.74387 0 1071000 -312.74387 -312.74387 -0.00029544664 -0.00037368567 -0.00022116241 -0.00029149183 -312.74387 0 1071025 -312.74387 -312.74387 2.2053411e-08 9.5185882e-07 1.2073806e-06 -2.0930792e-06 -312.74387 0 Loop time of 12.8673 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.739459297 -312.743869659 -312.743869659 Force two-norm initial, final = 0.983519 1.56373e-08 Force max component initial, final = 0.899572 3.18625e-09 Final line search alpha, max atom move = 1 3.18625e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.419 | 11.419 | 11.419 | 0.0 | 88.75 Neigh | 0.56544 | 0.56544 | 0.56544 | 0.0 | 4.39 Comm | 0.26715 | 0.26715 | 0.26715 | 0.0 | 2.08 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.01 Other | | 0.6138 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1071025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071025 -312.84979 -312.84979 -158.23751 156.26489 82.203757 -713.18119 -312.84979 0 1071100 -312.85375 -312.85375 10.346952 -3.8510169 5.3657258 29.526148 -312.85375 0 1071200 -312.85384 -312.85384 -1.1599371 1.0682709 -1.8489185 -2.6991639 -312.85384 0 1071300 -312.85384 -312.85384 1.2777605 0.24965396 2.3758456 1.2077821 -312.85384 0 1071400 -312.85384 -312.85384 0.15173258 0.56814331 -0.054504608 -0.058440978 -312.85384 0 1071500 -312.85384 -312.85384 0.10576287 0.17578335 0.12369182 0.017813456 -312.85384 0 1071545 -312.85384 -312.85384 -0.02683082 -0.012631963 -0.031571189 -0.036289308 -312.85384 0 Loop time of 9.196 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.849790134 -312.853838166 -312.853838166 Force two-norm initial, final = 0.925339 6.94415e-05 Force max component initial, final = 0.866068 4.40776e-05 Final line search alpha, max atom move = 1 4.40776e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0414 | 8.0414 | 8.0414 | 0.0 | 87.44 Neigh | 0.52912 | 0.52912 | 0.52912 | 0.0 | 5.75 Comm | 0.13181 | 0.13181 | 0.13181 | 0.0 | 1.43 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.01 Other | | 0.4923 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071545 -312.94674 -312.94674 -195.19764 42.143773 98.611431 -726.34813 -312.94674 0 1071600 -312.9501 -312.9501 7.7409048 13.835392 13.361494 -3.9741721 -312.9501 0 1071700 -312.9503 -312.9503 -4.2910318 -4.1377264 -10.695971 1.9606019 -312.9503 0 1071800 -312.95031 -312.95031 -1.0546035 -3.1736037 0.062982473 -0.053189297 -312.95031 0 1071900 -312.95031 -312.95031 -0.39383433 -0.37673247 -0.44914031 -0.35563022 -312.95031 0 1071975 -312.95032 -312.95032 0.0065566494 -0.019721785 -0.0016904646 0.041082198 -312.95032 0 Loop time of 7.62951 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.946738066 -312.950315018 -312.950315018 Force two-norm initial, final = 0.918121 5.70556e-05 Force max component initial, final = 0.881842 4.98855e-05 Final line search alpha, max atom move = 1 4.98855e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.481 | 6.481 | 6.481 | 0.0 | 84.95 Neigh | 0.47803 | 0.47803 | 0.47803 | 0.0 | 6.27 Comm | 0.18811 | 0.18811 | 0.18811 | 0.0 | 2.47 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.01 Other | | 0.4812 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 1071975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071975 -313.02447 -313.02447 -144.85881 -16.334847 149.65032 -567.89192 -313.02447 0 1072000 -313.02624 -313.02624 -19.253743 24.008345 -36.053246 -45.716327 -313.02624 0 1072100 -313.02673 -313.02673 -1.4647122 -3.0633178 -5.7973815 4.4665626 -313.02673 0 1072200 -313.02674 -313.02674 3.6698903 8.9997909 7.823162 -5.8132819 -313.02674 0 1072300 -313.02674 -313.02674 0.45051825 0.055424972 0.43554752 0.86058226 -313.02674 0 1072400 -313.02674 -313.02674 -0.62042872 -0.028168173 -1.7599133 -0.073204726 -313.02674 0 1072500 -313.02674 -313.02674 -0.005748817 0.13650216 -0.10503695 -0.048711662 -313.02674 0 1072600 -313.02674 -313.02674 1.3067623e-05 0.0053279622 -0.0021968815 -0.0030918778 -313.02674 0 1072687 -313.02674 -313.02674 -9.0904344e-06 -1.0427883e-05 -8.5841617e-06 -8.2592585e-06 -313.02674 0 Loop time of 12.242 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024472173 -313.026739503 -313.026739503 Force two-norm initial, final = 0.733997 3.1972e-08 Force max component initial, final = 0.689267 1.26535e-08 Final line search alpha, max atom move = 1 1.26535e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.756 | 10.756 | 10.756 | 0.0 | 87.86 Neigh | 0.43779 | 0.43779 | 0.43779 | 0.0 | 3.58 Comm | 0.36126 | 0.36126 | 0.36126 | 0.0 | 2.95 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.01 Other | | 0.6854 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072687 -313.07609 -313.07609 -86.664787 -76.250028 189.45627 -373.2006 -313.07609 0 1072700 -313.07696 -313.07696 3.0023718 23.044257 6.0238466 -20.060988 -313.07696 0 1072800 -313.07741 -313.07741 0.12767512 -0.9855111 1.7031338 -0.33459733 -313.07741 0 1072900 -313.07741 -313.07741 0.064783065 0.21680253 -0.11320713 0.090753789 -313.07741 0 1073000 -313.07742 -313.07742 0.14460814 0.20092998 0.0047404849 0.22815396 -313.07742 0 1073100 -313.07742 -313.07742 0.033780287 0.062816711 0.03374621 0.0047779401 -313.07742 0 1073200 -313.07742 -313.07742 0.042545026 0.076170516 0.056446715 -0.0049821526 -313.07742 0 1073300 -313.07742 -313.07742 0.017807262 0.027037799 0.022612815 0.0037711702 -313.07742 0 1073400 -313.07742 -313.07742 -0.00085610094 0.0043648821 -0.0041758158 -0.0027573691 -313.07742 0 1073500 -313.07742 -313.07742 -2.5455578e-05 -2.8714244e-05 -1.1109309e-05 -3.6543181e-05 -313.07742 0 1073536 -313.07742 -313.07742 -4.1152054e-05 -0.00036328224 -0.00019333382 0.0004331599 -313.07742 0 Loop time of 14.2681 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.076092306 -313.07741531 -313.07741531 Force two-norm initial, final = 0.529318 7.33788e-07 Force max component initial, final = 0.452871 5.25701e-07 Final line search alpha, max atom move = 1 5.25701e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.821 | 12.821 | 12.821 | 0.0 | 89.86 Neigh | 0.29754 | 0.29754 | 0.29754 | 0.0 | 2.09 Comm | 0.26429 | 0.26429 | 0.26429 | 0.0 | 1.85 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 0.01 Other | | 0.8829 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 51 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 : 1073536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073536 -313.09952 -313.09952 -26.088644 -147.76756 245.59383 -176.0922 -313.09952 0 1073600 -313.09986 -313.09986 15.455101 11.234528 31.992378 3.1383972 -313.09986 0 1073700 -313.09988 -313.09988 3.5004325 5.9755404 4.4534721 0.072285043 -313.09988 0 1073800 -313.09988 -313.09988 -1.8057193 -4.2993539 -2.7744212 1.6566173 -313.09988 0 1073900 -313.09989 -313.09989 -0.097138583 -0.32456948 0.82198465 -0.78883092 -313.09989 0 1074000 -313.09989 -313.09989 -0.014874966 0.03633621 -0.012315961 -0.068645147 -313.09989 0 1074100 -313.09989 -313.09989 0.0029078648 0.0034100808 0.002337794 0.0029757195 -313.09989 0 1074200 -313.09989 -313.09989 -6.0012515e-05 -9.0334228e-05 -0.0002169125 0.00012720919 -313.09989 0 1074288 -313.09989 -313.09989 -7.4886753e-06 1.2721725e-05 -3.0216421e-05 -4.9713299e-06 -313.09989 0 Loop time of 12.697 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.099524374 -313.099887152 -313.099887152 Force two-norm initial, final = 0.412239 4.03294e-08 Force max component initial, final = 0.297965 3.66494e-08 Final line search alpha, max atom move = 1 3.66494e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.321 | 11.321 | 11.321 | 0.0 | 89.16 Neigh | 0.29985 | 0.29985 | 0.29985 | 0.0 | 2.36 Comm | 0.23919 | 0.23919 | 0.23919 | 0.0 | 1.88 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.01 Other | | 0.8354 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074288 -313.09518 -313.09518 -6.6938216 -245.16011 271.27988 -46.201237 -313.09518 0 1074300 -313.09528 -313.09528 2.8540914 4.5189027 0.19434054 3.8490311 -313.09528 0 1074400 -313.0953 -313.0953 -3.131693 -1.1579138 -3.0190856 -5.2180795 -313.0953 0 1074500 -313.0953 -313.0953 -2.7622861 -2.4606255 -1.8789416 -3.9472911 -313.0953 0 1074600 -313.09531 -313.09531 -0.24402646 -0.34432424 -0.10914186 -0.27861329 -313.09531 0 1074700 -313.09531 -313.09531 -0.020528983 -0.024518013 -0.010384114 -0.026684823 -313.09531 0 1074800 -313.09531 -313.09531 -0.00033911969 0.0018940633 0.0032008152 -0.0061122376 -313.09531 0 1074876 -313.09531 -313.09531 1.9117962e-05 2.5781134e-05 1.4311644e-05 1.7261107e-05 -313.09531 0 Loop time of 9.95252 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.095175009 -313.095306174 -313.095306174 Force two-norm initial, final = 0.44754 6.44259e-08 Force max component initial, final = 0.32911 3.12846e-08 Final line search alpha, max atom move = 1 3.12846e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9658 | 8.9658 | 8.9658 | 0.0 | 90.09 Neigh | 0.17015 | 0.17015 | 0.17015 | 0.0 | 1.71 Comm | 0.22523 | 0.22523 | 0.22523 | 0.0 | 2.26 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.01 Other | | 0.5896 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1074876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074876 -313.06662 -313.06662 23.381193 -328.40094 234.19627 164.34825 -313.06662 0 1074900 -313.06693 -313.06693 -28.522868 -33.055008 -27.674829 -24.838767 -313.06693 0 1075000 -313.06695 -313.06695 -0.82676663 -4.4768069 3.9567823 -1.9602753 -313.06695 0 1075100 -313.06695 -313.06695 1.1864127 1.7607855 1.9629576 -0.16450483 -313.06695 0 1075200 -313.06696 -313.06696 -0.46839174 -0.38495484 -0.33683489 -0.6833855 -313.06696 0 1075300 -313.06696 -313.06696 -0.24754982 -0.18776158 -0.36700988 -0.187878 -313.06696 0 1075400 -313.06696 -313.06696 0.0091014882 -0.01471389 0.012517068 0.029501286 -313.06696 0 1075405 -313.06696 -313.06696 0.0026580498 0.02230918 0.0050421282 -0.019377159 -313.06696 0 Loop time of 8.97977 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.066623995 -313.06695506 -313.06695506 Force two-norm initial, final = 0.531747 4.19868e-05 Force max component initial, final = 0.398404 2.70745e-05 Final line search alpha, max atom move = 1 2.70745e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0875 | 8.0875 | 8.0875 | 0.0 | 90.06 Neigh | 0.11092 | 0.11092 | 0.11092 | 0.0 | 1.24 Comm | 0.1933 | 0.1933 | 0.1933 | 0.0 | 2.15 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.01 Other | | 0.5867 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 1075405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075405 -313.02218 -313.02218 68.961603 -288.28338 216.9167 278.2515 -313.02218 0 1075500 -313.02299 -313.02299 1.9251046 2.3914107 1.0778873 2.306016 -313.02299 0 1075600 -313.02303 -313.02303 4.6206485 5.1769176 9.2187449 -0.53371703 -313.02303 0 1075700 -313.02304 -313.02304 -1.8406384 -3.3191489 -5.4925118 3.2897455 -313.02304 0 1075800 -313.02305 -313.02305 1.506714 0.52230492 1.3572606 2.6405764 -313.02305 0 1075900 -313.02305 -313.02305 -0.23082992 0.24814257 0.20882985 -1.1494622 -313.02305 0 1076000 -313.02305 -313.02305 -0.54940928 -0.51731083 -0.49293427 -0.63798272 -313.02305 0 1076100 -313.02305 -313.02305 0.45899732 1.042597 1.0950269 -0.76063194 -313.02305 0 1076200 -313.02305 -313.02305 0.18047722 0.22363651 0.17973532 0.13805982 -313.02305 0 1076300 -313.02305 -313.02305 -0.053672724 -0.067415089 -0.089019939 -0.004583143 -313.02305 0 1076400 -313.02305 -313.02305 0.051262539 0.13571799 0.095957022 -0.077887394 -313.02305 0 1076500 -313.02305 -313.02305 0.012838953 -0.062996802 0.26992786 -0.1684142 -313.02305 0 1076600 -313.02305 -313.02305 3.5831498e-05 0.00074505654 -0.00052860635 -0.0001089557 -313.02305 0 1076700 -313.02305 -313.02305 2.4454268e-06 -8.3928368e-07 6.6004315e-06 1.5751325e-06 -313.02305 0 1076800 -313.02305 -313.02305 3.1630038e-09 -4.975202e-09 -7.1864737e-09 2.1650687e-08 -313.02305 0 1076900 -313.02305 -313.02305 6.7229926e-09 8.4364901e-09 4.3326549e-09 7.3998328e-09 -313.02305 0 1076928 -313.02305 -313.02305 8.7768366e-09 2.4053434e-08 1.6112419e-08 -1.3835343e-08 -313.02305 0 Loop time of 25.9657 on 1 procs for 1523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.022181137 -313.023047407 -313.023047407 Force two-norm initial, final = 0.561683 4.17144e-11 Force max component initial, final = 0.349746 2.91965e-11 Final line search alpha, max atom move = 1 2.91965e-11 Iterations, force evaluations = 1523 3046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.403 | 23.403 | 23.403 | 0.0 | 90.13 Neigh | 0.66545 | 0.66545 | 0.66545 | 0.0 | 2.56 Comm | 0.34628 | 0.34628 | 0.34628 | 0.0 | 1.33 Output | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.00 Modify | 0.023461 | 0.023461 | 0.023461 | 0.0 | 0.09 Other | | 1.527 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 1076928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076928 -312.9698 -312.9698 64.886155 -336.48709 199.55322 331.59234 -312.9698 0 1077000 -312.9709 -312.9709 -10.92983 -1.4353799 -17.16016 -14.193951 -312.9709 0 1077100 -312.97094 -312.97094 -4.3569956 -5.6220142 -12.009744 4.5607716 -312.97094 0 1077200 -312.97094 -312.97094 0.13958494 0.24078916 -0.012030057 0.18999572 -312.97094 0 1077300 -312.97094 -312.97094 0.085875881 0.082354632 -0.057971103 0.23324411 -312.97094 0 1077400 -312.97094 -312.97094 0.017562809 0.017829629 0.01486525 0.019993549 -312.97094 0 1077450 -312.97094 -312.97094 -0.028898055 -0.036048184 -0.051063121 0.00041714065 -312.97094 0 Loop time of 9.08279 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.969795554 -312.970938651 -312.970938651 Force two-norm initial, final = 0.63371 7.64888e-05 Force max component initial, final = 0.40831 6.19589e-05 Final line search alpha, max atom move = 1 6.19589e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9417 | 7.9417 | 7.9417 | 0.0 | 87.44 Neigh | 0.52032 | 0.52032 | 0.52032 | 0.0 | 5.73 Comm | 0.20838 | 0.20838 | 0.20838 | 0.0 | 2.29 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.01 Other | | 0.4111 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 1077450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077450 -312.91514 -312.91514 135.01761 -284.38324 208.81072 480.62534 -312.91514 0 1077500 -312.91649 -312.91649 12.31291 25.94258 34.382618 -23.386467 -312.91649 0 1077600 -312.91655 -312.91655 -1.3981642 -0.39110903 -2.0523021 -1.7510814 -312.91655 0 1077700 -312.91655 -312.91655 0.25996837 -0.99402077 2.4234638 -0.64953789 -312.91655 0 1077800 -312.91656 -312.91656 -0.11892111 -0.22185843 -0.62509612 0.49019122 -312.91656 0 1077900 -312.91656 -312.91656 -0.0019950544 0.0055291275 -0.006603521 -0.0049107697 -312.91656 0 1077932 -312.91656 -312.91656 0.00034032085 0.00050186948 -0.00010798913 0.0006270822 -312.91656 0 Loop time of 8.31781 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.915138774 -312.916555016 -312.916555016 Force two-norm initial, final = 0.735876 9.86758e-07 Force max component initial, final = 0.5833 7.60963e-07 Final line search alpha, max atom move = 1 7.60963e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3081 | 7.3081 | 7.3081 | 0.0 | 87.86 Neigh | 0.46499 | 0.46499 | 0.46499 | 0.0 | 5.59 Comm | 0.21249 | 0.21249 | 0.21249 | 0.0 | 2.55 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.01 Other | | 0.3311 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077932 -312.86424 -312.86424 103.6253 -244.00445 180.5882 374.29214 -312.86424 0 1078000 -312.86538 -312.86538 -21.614347 1.5079255 -39.434449 -26.916517 -312.86538 0 1078100 -312.86543 -312.86543 -4.2560221 -10.912658 -1.8110794 -0.044328447 -312.86543 0 1078200 -312.86543 -312.86543 0.16871271 1.2500389 0.31027052 -1.0541713 -312.86543 0 1078300 -312.86543 -312.86543 -0.13634247 -0.47281349 -0.18441253 0.2481986 -312.86543 0 1078400 -312.86543 -312.86543 -0.11068281 0.057876621 -0.10357005 -0.28635501 -312.86543 0 1078500 -312.86543 -312.86543 0.25729568 0.34218588 0.19691305 0.2327881 -312.86543 0 1078600 -312.86543 -312.86543 -0.13241332 -0.103784 -0.17326316 -0.12019278 -312.86543 0 1078700 -312.86543 -312.86543 -0.0049314506 0.0067745219 0.00062152159 -0.022190395 -312.86543 0 1078800 -312.86543 -312.86543 0.00027857435 -0.00094639127 0.0011879768 0.00059413749 -312.86543 0 1078900 -312.86543 -312.86543 -2.7812933e-06 -5.2257081e-07 -2.7416157e-06 -5.0796935e-06 -312.86543 0 1079000 -312.86543 -312.86543 4.4902829e-08 4.899002e-07 -3.6307969e-07 7.8879747e-09 -312.86543 0 1079008 -312.86543 -312.86543 1.2499225e-07 2.8349016e-07 -2.709918e-09 9.4196505e-08 -312.86543 0 Loop time of 18.1321 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.86423987 -312.865430445 -312.865430445 Force two-norm initial, final = 0.5979 7.59522e-10 Force max component initial, final = 0.454336 3.44253e-10 Final line search alpha, max atom move = 1 3.44253e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.366 | 16.366 | 16.366 | 0.0 | 90.26 Neigh | 0.35411 | 0.35411 | 0.35411 | 0.0 | 1.95 Comm | 0.39996 | 0.39996 | 0.39996 | 0.0 | 2.21 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.002125 | 0.002125 | 0.002125 | 0.0 | 0.01 Other | | 1.009 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079008 -312.8216 -312.8216 25.339122 -311.25 135.1999 252.06746 -312.8216 0 1079100 -312.82224 -312.82224 1.3619487 8.1204091 -13.156888 9.1223246 -312.82224 0 1079200 -312.82224 -312.82224 -0.62621769 -0.96921992 -0.81833365 -0.09109949 -312.82224 0 1079300 -312.82224 -312.82224 0.29829 1.2730063 0.64589165 -1.024028 -312.82224 0 1079400 -312.82224 -312.82224 0.32154786 0.21321306 0.46069771 0.29073281 -312.82224 0 1079500 -312.82224 -312.82224 -0.00060089937 0.0091537424 -0.0063455609 -0.0046108796 -312.82224 0 1079585 -312.82224 -312.82224 0.00010106295 0.0012244311 0.00049660189 -0.0014178441 -312.82224 0 Loop time of 9.68005 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.821599345 -312.822243216 -312.822243216 Force two-norm initial, final = 0.523107 2.38345e-06 Force max component initial, final = 0.377895 1.72123e-06 Final line search alpha, max atom move = 1 1.72123e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6664 | 8.6664 | 8.6664 | 0.0 | 89.53 Neigh | 0.1928 | 0.1928 | 0.1928 | 0.0 | 1.99 Comm | 0.16792 | 0.16792 | 0.16792 | 0.0 | 1.73 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.01 Other | | 0.6516 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 48 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 : 1079585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079585 -312.78939 -312.78939 52.040869 -228.08393 100.66345 283.54308 -312.78939 0 1079600 -312.7898 -312.7898 -3.8885917 -0.70291477 -0.2190281 -10.743832 -312.7898 0 1079700 -312.78989 -312.78989 1.7230006 1.0515078 0.46569101 3.6518029 -312.78989 0 1079800 -312.78989 -312.78989 0.19406274 -0.43550054 -4.3803446 5.3980334 -312.78989 0 1079900 -312.7899 -312.7899 0.43114747 0.79952715 0.022967939 0.47094731 -312.7899 0 1080000 -312.7899 -312.7899 0.00012258558 -0.0025998596 0.001714698 0.0012529183 -312.7899 0 1080100 -312.7899 -312.7899 -3.9457974e-06 -2.4948918e-06 -2.6629264e-05 1.7286764e-05 -312.7899 0 1080138 -312.7899 -312.7899 -7.7042084e-06 -0.00012965082 1.0949783e-05 9.5588412e-05 -312.7899 0 Loop time of 9.92273 on 1 procs for 553 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 = -312.789388395 -312.789895937 -312.789895937 Force two-norm initial, final = 0.465553 1.96757e-07 Force max component initial, final = 0.34427 1.57461e-07 Final line search alpha, max atom move = 1 1.57461e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9045 | 8.9045 | 8.9045 | 0.0 | 89.74 Neigh | 0.21038 | 0.21038 | 0.21038 | 0.0 | 2.12 Comm | 0.17129 | 0.17129 | 0.17129 | 0.0 | 1.73 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.01 Other | | 0.6352 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 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 : 1080138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080138 -312.76951 -312.76951 23.929867 -117.93287 59.550965 130.17151 -312.76951 0 1080200 -312.76966 -312.76966 2.315632 0.51203466 -1.9082578 8.3431193 -312.76966 0 1080300 -312.76967 -312.76967 -0.99693209 -0.81821844 -1.7169602 -0.45561764 -312.76967 0 1080400 -312.76967 -312.76967 0.2218273 1.0398683 -0.012672018 -0.36171433 -312.76967 0 1080500 -312.76967 -312.76967 -0.79414928 -0.71273104 -1.0115891 -0.65812773 -312.76967 0 1080600 -312.76967 -312.76967 0.023035091 0.013387204 0.031404288 0.024313782 -312.76967 0 1080700 -312.76967 -312.76967 0.0043609215 0.0023614538 0.0061838685 0.0045374423 -312.76967 0 1080800 -312.76967 -312.76967 8.2986387e-06 8.5176129e-06 1.7803431e-05 -1.425128e-06 -312.76967 0 1080900 -312.76967 -312.76967 1.9375737e-07 2.9291999e-07 1.0745077e-07 1.8090136e-07 -312.76967 0 1080945 -312.76967 -312.76967 -1.7813311e-08 -1.6420308e-08 -2.1397727e-08 -1.5621899e-08 -312.76967 0 Loop time of 14.6061 on 1 procs for 807 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 = -312.76951272 -312.769669338 -312.769669338 Force two-norm initial, final = 0.230732 4.16877e-11 Force max component initial, final = 0.158063 2.59821e-11 Final line search alpha, max atom move = 1 2.59821e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.373 | 13.373 | 13.373 | 0.0 | 91.56 Neigh | 0.14856 | 0.14856 | 0.14856 | 0.0 | 1.02 Comm | 0.21815 | 0.21815 | 0.21815 | 0.0 | 1.49 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.01 Other | | 0.8643 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1080945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080945 -312.76328 -312.76328 33.824054 33.151594 19.947773 48.372795 -312.76328 0 1081000 -312.76331 -312.76331 0.24628978 0.52746176 2.9059012 -2.6944937 -312.76331 0 1081100 -312.76331 -312.76331 0.085064421 -0.0084768859 0.11599136 0.14767879 -312.76331 0 1081200 -312.76331 -312.76331 0.019824649 -0.014096071 0.032829743 0.040740275 -312.76331 0 1081213 -312.76331 -312.76331 -0.00060430048 -0.0093736815 0.0040280762 0.0035327039 -312.76331 0 Loop time of 4.90164 on 1 procs for 268 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 = -312.763282716 -312.763310423 -312.763310423 Force two-norm initial, final = 0.0782778 1.58007e-05 Force max component initial, final = 0.0587396 1.13828e-05 Final line search alpha, max atom move = 1 1.13828e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4063 | 4.4063 | 4.4063 | 0.0 | 89.89 Neigh | 0.07443 | 0.07443 | 0.07443 | 0.0 | 1.52 Comm | 0.10527 | 0.10527 | 0.10527 | 0.0 | 2.15 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.01 Other | | 0.3149 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081213 -312.77176 -312.77176 -38.586732 -35.253874 -20.289578 -60.216746 -312.77176 0 1081300 -312.77179 -312.77179 0.25384063 0.31716959 2.6024008 -2.1580485 -312.77179 0 1081400 -312.77179 -312.77179 -0.0027875583 -0.0057742474 0.00047409416 -0.0030625218 -312.77179 0 1081500 -312.77179 -312.77179 -0.00042514467 -0.00045868397 -0.00080384778 -1.2902264e-05 -312.77179 0 1081600 -312.77179 -312.77179 -2.9840085e-06 3.9757422e-06 -1.0125726e-05 -2.802042e-06 -312.77179 0 1081664 -312.77179 -312.77179 -2.3269622e-09 3.222225e-09 5.1971035e-09 -1.5400215e-08 -312.77179 0 Loop time of 8.03584 on 1 procs for 451 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.771761073 -312.771791634 -312.771791634 Force two-norm initial, final = 0.0908284 3.38124e-11 Force max component initial, final = 0.0731253 1.87011e-11 Final line search alpha, max atom move = 1 1.87011e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4792 | 7.4792 | 7.4792 | 0.0 | 93.07 Neigh | 0.043886 | 0.043886 | 0.043886 | 0.0 | 0.55 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 1.42 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.01 Other | | 0.3973 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081664 -312.7948 -312.7948 -57.096797 70.685664 -68.111772 -173.86428 -312.7948 0 1081700 -312.79498 -312.79498 -10.68653 -7.3878042 -7.0947558 -17.577029 -312.79498 0 1081800 -312.79501 -312.79501 3.4006193 -2.2640718 4.6340259 7.8319038 -312.79501 0 1081900 -312.79501 -312.79501 1.0113561 1.1022131 1.0616817 0.87017344 -312.79501 0 1082000 -312.79501 -312.79501 -0.44021946 -0.21198247 -0.07273595 -1.03594 -312.79501 0 1082100 -312.79501 -312.79501 -0.0146063 -0.027520626 -0.020257775 0.003959501 -312.79501 0 1082200 -312.79501 -312.79501 -2.538746e-05 2.1844423e-05 4.8559333e-06 -0.00010286274 -312.79501 0 1082300 -312.79501 -312.79501 -1.8872491e-06 -2.2387075e-07 4.8760808e-07 -5.9254848e-06 -312.79501 0 1082314 -312.79501 -312.79501 -1.7882915e-06 -4.7925997e-07 -1.311211e-06 -3.5744037e-06 -312.79501 0 Loop time of 11.8876 on 1 procs for 650 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 = -312.794795757 -312.795008288 -312.795008288 Force two-norm initial, final = 0.248198 5.25722e-09 Force max component initial, final = 0.211124 4.34048e-09 Final line search alpha, max atom move = 1 4.34048e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 88.59 Neigh | 0.34873 | 0.34873 | 0.34873 | 0.0 | 2.93 Comm | 0.22388 | 0.22388 | 0.22388 | 0.0 | 1.88 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.01 Other | | 0.7824 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 1082314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082314 -312.83067 -312.83067 -99.577686 143.54838 -156.61188 -285.66956 -312.83067 0 1082400 -312.8312 -312.8312 -0.84137731 3.8851527 -8.7143151 2.3050304 -312.8312 0 1082500 -312.83121 -312.83121 -3.1451657 -4.329856 -3.4326849 -1.6729562 -312.83121 0 1082600 -312.83121 -312.83121 -0.1552655 0.054840375 -0.24426393 -0.27637296 -312.83121 0 1082700 -312.83121 -312.83121 0.00046121587 0.00083130436 -0.0023678865 0.0029202298 -312.83121 0 1082800 -312.83121 -312.83121 6.2674694e-06 -1.0268135e-05 -4.7809815e-05 7.6880358e-05 -312.83121 0 1082900 -312.83121 -312.83121 6.4495158e-08 -7.9803457e-07 -2.679154e-07 1.2594354e-06 -312.83121 0 1083000 -312.83121 -312.83121 3.3172307e-09 1.8741476e-08 6.2376256e-10 -9.4135464e-09 -312.83121 0 1083034 -312.83121 -312.83121 -7.5074551e-10 1.411604e-09 -7.2638601e-10 -2.9374545e-09 -312.83121 0 Loop time of 12.4374 on 1 procs for 720 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 = -312.830670498 -312.831214005 -312.831214005 Force two-norm initial, final = 0.440326 5.50244e-12 Force max component initial, final = 0.346861 3.56674e-12 Final line search alpha, max atom move = 1 3.56674e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.036 | 11.036 | 11.036 | 0.0 | 88.73 Neigh | 0.41966 | 0.41966 | 0.41966 | 0.0 | 3.37 Comm | 0.17019 | 0.17019 | 0.17019 | 0.0 | 1.37 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.01 Other | | 0.8097 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 1083034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083034 -312.87672 -312.87672 -84.135733 251.73267 -184.98842 -319.15145 -312.87672 0 1083100 -312.87747 -312.87747 8.0104128 3.3864978 9.5104391 11.134301 -312.87747 0 1083200 -312.87751 -312.87751 -0.36811224 -0.29570279 -0.25350303 -0.5551309 -312.87751 0 1083300 -312.87751 -312.87751 -0.15666432 -0.096835701 -0.56686963 0.19371238 -312.87751 0 1083400 -312.87751 -312.87751 0.028277539 0.002647121 0.085683659 -0.0034981615 -312.87751 0 1083500 -312.87751 -312.87751 0.0013910079 0.0015006061 0.0015435078 0.0011289098 -312.87751 0 1083600 -312.87751 -312.87751 0.00076834674 0.00050265811 0.00073169593 0.0010706862 -312.87751 0 1083700 -312.87751 -312.87751 2.6700609e-06 -2.5650858e-06 3.4046312e-07 1.0234805e-05 -312.87751 0 1083757 -312.87751 -312.87751 -4.1482174e-06 -3.8069059e-06 -2.9282516e-06 -5.7094947e-06 -312.87751 0 Loop time of 12.2797 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.876720608 -312.877509493 -312.877509493 Force two-norm initial, final = 0.552098 9.07678e-09 Force max component initial, final = 0.387459 6.93197e-09 Final line search alpha, max atom move = 1 6.93197e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 89.68 Neigh | 0.30635 | 0.30635 | 0.30635 | 0.0 | 2.49 Comm | 0.27413 | 0.27413 | 0.27413 | 0.0 | 2.23 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.01 Other | | 0.6847 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 1083757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083757 -312.92944 -312.92944 -118.16634 203.05553 -190.36502 -367.18952 -312.92944 0 1083800 -312.93042 -312.93042 5.187353 -14.018497 -0.69941599 30.279972 -312.93042 0 1083900 -312.93049 -312.93049 -0.028756563 -0.1441372 -1.0059251 1.0637926 -312.93049 0 1084000 -312.93049 -312.93049 -1.0992792 -2.8857418 -1.5708433 1.1587473 -312.93049 0 1084100 -312.93049 -312.93049 0.16177158 0.41992369 -0.089036631 0.15442768 -312.93049 0 1084200 -312.93049 -312.93049 -3.3005998e-05 0.004585715 -0.0089147472 0.0042300142 -312.93049 0 1084300 -312.93049 -312.93049 0.00057827678 0.00073587654 0.00047677215 0.00052218164 -312.93049 0 1084400 -312.93049 -312.93049 7.9722792e-08 -1.6905419e-07 4.5940404e-07 -5.118147e-08 -312.93049 0 1084500 -312.93049 -312.93049 -3.1965943e-07 -2.5795871e-07 -5.0642096e-07 -1.9459863e-07 -312.93049 0 1084590 -312.93049 -312.93049 7.0046483e-10 4.4332842e-10 1.3068975e-09 3.5116856e-10 -312.93049 0 Loop time of 13.8653 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.929435741 -312.930493556 -312.930493556 Force two-norm initial, final = 0.572573 3.12248e-12 Force max component initial, final = 0.445723 1.58639e-12 Final line search alpha, max atom move = 1 1.58639e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.53 | 12.53 | 12.53 | 0.0 | 90.37 Neigh | 0.17802 | 0.17802 | 0.17802 | 0.0 | 1.28 Comm | 0.31587 | 0.31587 | 0.31587 | 0.0 | 2.28 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.16 Other | | 0.8192 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084590 -312.98539 -312.98539 -68.08973 336.57739 -197.81398 -343.0326 -312.98539 0 1084600 -312.98622 -312.98622 73.168174 194.23899 -55.966245 81.231774 -312.98622 0 1084700 -312.9865 -312.9865 1.0988399 0.40934436 0.64075636 2.246419 -312.9865 0 1084800 -312.98651 -312.98651 0.61381562 1.4993979 0.31078394 0.031264985 -312.98651 0 1084900 -312.98651 -312.98651 0.2593285 1.0535503 -0.019584019 -0.25598073 -312.98651 0 1085000 -312.98651 -312.98651 0.39603841 1.0451638 0.1482629 -0.0053114944 -312.98651 0 1085100 -312.98651 -312.98651 -0.028066264 0.026240676 -0.0353525 -0.075086968 -312.98651 0 1085200 -312.98651 -312.98651 0.054879079 0.012856894 0.11640012 0.035380226 -312.98651 0 1085300 -312.98651 -312.98651 0.018514953 0.019811678 0.015792289 0.019940893 -312.98651 0 1085400 -312.98651 -312.98651 0.00013141698 0.00026261158 0.00019951051 -6.7871147e-05 -312.98651 0 1085498 -312.98651 -312.98651 5.4338611e-08 4.2157847e-08 2.4850189e-07 -1.276439e-07 -312.98651 0 Loop time of 15.2742 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.985390283 -312.986506121 -312.986506121 Force two-norm initial, final = 0.64254 4.45813e-10 Force max component initial, final = 0.416329 3.01618e-10 Final line search alpha, max atom move = 1 3.01618e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.631 | 13.631 | 13.631 | 0.0 | 89.24 Neigh | 0.30155 | 0.30155 | 0.30155 | 0.0 | 1.97 Comm | 0.23118 | 0.23118 | 0.23118 | 0.0 | 1.51 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.001837 | 0.001837 | 0.001837 | 0.0 | 0.01 Other | | 1.108 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 1085498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085498 -313.0381 -313.0381 -63.383054 351.99846 -220.80714 -321.34049 -313.0381 0 1085500 -313.03827 -313.03827 -51.903803 -78.219287 -45.638461 -31.853662 -313.03827 0 1085600 -313.03906 -313.03906 -3.5560725 -5.2621958 -3.2181281 -2.1878936 -313.03906 0 1085700 -313.03907 -313.03907 0.2839686 0.1717543 0.20664472 0.47350679 -313.03907 0 1085800 -313.03907 -313.03907 -0.043806553 -0.06633323 -0.025311597 -0.039774832 -313.03907 0 1085900 -313.03907 -313.03907 0.04059398 0.10123941 -0.023093872 0.043636404 -313.03907 0 1086000 -313.03907 -313.03907 -0.0036671797 -0.0025200547 -0.0027290175 -0.0057524668 -313.03907 0 1086100 -313.03907 -313.03907 2.8581293e-06 6.0348354e-07 1.044285e-06 6.9266194e-06 -313.03907 0 1086114 -313.03907 -313.03907 1.4474708e-06 -1.3071538e-07 -1.0195351e-05 1.4668479e-05 -313.03907 0 Loop time of 10.4888 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.038097689 -313.039068386 -313.039068386 Force two-norm initial, final = 0.647823 2.21369e-08 Force max component initial, final = 0.427152 1.78024e-08 Final line search alpha, max atom move = 1 1.78024e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4214 | 9.4214 | 9.4214 | 0.0 | 89.82 Neigh | 0.3065 | 0.3065 | 0.3065 | 0.0 | 2.92 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 1.55 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.017553 | 0.017553 | 0.017553 | 0.0 | 0.17 Other | | 0.5803 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 1086114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086114 -313.08054 -313.08054 -36.615854 357.45331 -213.45502 -253.84585 -313.08054 0 1086200 -313.08121 -313.08121 0.98551744 -1.7724767 3.543983 1.185046 -313.08121 0 1086300 -313.08125 -313.08125 2.948191 3.703643 -0.8725335 6.0134636 -313.08125 0 1086400 -313.08125 -313.08125 0.8960933 2.2679446 2.1402442 -1.7199089 -313.08125 0 1086500 -313.08125 -313.08125 -2.6579347 -1.2136195 -4.0749555 -2.685229 -313.08125 0 1086600 -313.08125 -313.08125 -1.12732 -1.3187423 -0.89653256 -1.1666851 -313.08125 0 1086700 -313.08125 -313.08125 -0.030956383 0.024882736 -0.028226345 -0.089525539 -313.08125 0 1086800 -313.08125 -313.08125 0.0092312702 0.020136657 0.008925704 -0.0013685502 -313.08125 0 1086900 -313.08125 -313.08125 2.3197875e-06 3.4224378e-05 2.7789395e-05 -5.505441e-05 -313.08125 0 1086983 -313.08125 -313.08125 -3.8376685e-07 -5.0604205e-07 -2.9772327e-07 -3.4753524e-07 -313.08125 0 Loop time of 14.8447 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.080542518 -313.081251474 -313.081251474 Force two-norm initial, final = 0.598914 1.14534e-09 Force max component initial, final = 0.433732 6.13749e-10 Final line search alpha, max atom move = 1 6.13749e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.17 | 13.17 | 13.17 | 0.0 | 88.72 Neigh | 0.46838 | 0.46838 | 0.46838 | 0.0 | 3.16 Comm | 0.26383 | 0.26383 | 0.26383 | 0.0 | 1.78 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.042565 | 0.042565 | 0.042565 | 0.0 | 0.29 Other | | 0.8996 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 Neighbor list builds = 99 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 : 1086983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086983 -313.10768 -313.10768 -19.078785 328.39778 -229.36233 -156.27181 -313.10768 0 1087000 -313.10796 -313.10796 7.2144554 7.073129 4.8481958 9.7220414 -313.10796 0 1087100 -313.10799 -313.10799 5.5173438 5.6276933 7.178086 3.7462519 -313.10799 0 1087200 -313.108 -313.108 -0.16642294 -1.5216774 0.031193169 0.99121543 -313.108 0 1087300 -313.108 -313.108 0.21835894 0.86304622 0.16516637 -0.37313578 -313.108 0 1087400 -313.108 -313.108 0.030021861 0.040439264 0.0098498494 0.039776469 -313.108 0 1087500 -313.108 -313.108 0.0025174947 0.0031128775 0.0051297966 -0.00069018988 -313.108 0 1087600 -313.108 -313.108 0.00037670536 -0.00042516897 0.00048531674 0.0010699683 -313.108 0 1087663 -313.108 -313.108 6.1755304e-05 -0.00073470212 0.00018286591 0.00073710212 -313.108 0 Loop time of 11.3745 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.107677584 -313.107996794 -313.107996794 Force two-norm initial, final = 0.524841 1.29709e-06 Force max component initial, final = 0.398419 8.9434e-07 Final line search alpha, max atom move = 1 8.9434e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 90.91 Neigh | 0.14828 | 0.14828 | 0.14828 | 0.0 | 1.30 Comm | 0.31076 | 0.31076 | 0.31076 | 0.0 | 2.73 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.01 Other | | 0.5738 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 1087663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087663 -313.11117 -313.11117 -43.701366 227.28038 -238.1697 -120.21478 -313.11117 0 1087700 -313.11131 -313.11131 -3.8763021 2.5466606 -8.2995474 -5.8760195 -313.11131 0 1087800 -313.11133 -313.11133 -3.6812522 -6.799972 -3.3668995 -0.87688503 -313.11133 0 1087900 -313.11134 -313.11134 -0.097950034 -0.33168871 -0.41483869 0.45267729 -313.11134 0 1088000 -313.11134 -313.11134 -0.49102077 0.61113132 -2.9574084 0.87321472 -313.11134 0 1088100 -313.11134 -313.11134 -0.078315794 -0.054994054 -0.14489263 -0.035060703 -313.11134 0 1088200 -313.11134 -313.11134 -0.0071941616 -0.0031353652 -0.0087100591 -0.0097370605 -313.11134 0 1088300 -313.11134 -313.11134 -1.6489812e-05 -1.713075e-05 5.8423831e-05 -9.0762518e-05 -313.11134 0 1088400 -313.11134 -313.11134 2.1233485e-06 1.2837594e-05 1.4732396e-05 -2.1199944e-05 -313.11134 0 1088500 -313.11134 -313.11134 2.5567003e-08 -1.8410174e-08 2.8675582e-08 6.64356e-08 -313.11134 0 1088576 -313.11134 -313.11134 1.7557499e-09 2.1945766e-09 1.809388e-09 1.2632851e-09 -313.11134 0 Loop time of 15.3915 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.111165295 -313.111341543 -313.111341543 Force two-norm initial, final = 0.425885 5.70421e-12 Force max component initial, final = 0.288944 2.66161e-12 Final line search alpha, max atom move = 1 2.66161e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.045 | 14.045 | 14.045 | 0.0 | 91.25 Neigh | 0.29321 | 0.29321 | 0.29321 | 0.0 | 1.91 Comm | 0.24335 | 0.24335 | 0.24335 | 0.0 | 1.58 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 0.01 Other | | 0.8076 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088576 -313.08728 -313.08728 56.987404 206.21078 -209.04475 173.79618 -313.08728 0 1088600 -313.08755 -313.08755 0.31708853 -0.069708688 -3.8396235 4.8605978 -313.08755 0 1088700 -313.08758 -313.08758 0.6474876 2.8547332 1.8852535 -2.7975239 -313.08758 0 1088800 -313.08758 -313.08758 -1.7211007 -4.6788473 -1.9195692 1.4351143 -313.08758 0 1088900 -313.08758 -313.08758 -0.23576399 -0.19678691 -0.10537928 -0.40512579 -313.08758 0 1089000 -313.08758 -313.08758 0.0021587287 0.0035871769 0.005840513 -0.0029515039 -313.08758 0 1089100 -313.08758 -313.08758 0.0014110278 0.007604693 -0.0035889573 0.00021734784 -313.08758 0 1089200 -313.08758 -313.08758 1.7086072e-05 1.6796701e-05 -5.2864011e-06 3.9747916e-05 -313.08758 0 1089217 -313.08758 -313.08758 -2.6491893e-06 -1.2772511e-05 3.2333231e-06 1.5916203e-06 -313.08758 0 Loop time of 10.7417 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 = -313.08728208 -313.087580828 -313.087580828 Force two-norm initial, final = 0.418054 1.66759e-08 Force max component initial, final = 0.253595 1.54929e-08 Final line search alpha, max atom move = 1 1.54929e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7438 | 9.7438 | 9.7438 | 0.0 | 90.71 Neigh | 0.1398 | 0.1398 | 0.1398 | 0.0 | 1.30 Comm | 0.27605 | 0.27605 | 0.27605 | 0.0 | 2.57 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.01 Other | | 0.5804 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089217 -313.03472 -313.03472 132.63391 119.57643 -172.98069 451.30601 -313.03472 0 1089300 -313.03594 -313.03594 -7.3507871 -9.8524558 -6.9726805 -5.2272249 -313.03594 0 1089400 -313.03596 -313.03596 -0.44162261 1.1955931 -0.60669629 -1.9137647 -313.03596 0 1089500 -313.03596 -313.03596 -0.12159016 -0.82697924 -0.21886133 0.68107009 -313.03596 0 1089600 -313.03596 -313.03596 0.0027130884 0.019749886 -0.0014757885 -0.010134832 -313.03596 0 1089700 -313.03596 -313.03596 -0.0086417366 0.082645354 -0.16378169 0.055211131 -313.03596 0 1089800 -313.03596 -313.03596 -0.0014906236 -0.010030421 0.011300034 -0.0057414843 -313.03596 0 1089900 -313.03596 -313.03596 0.00031908925 -0.00025304881 0.0004110701 0.00079924644 -313.03596 0 1090000 -313.03596 -313.03596 8.4250403e-06 7.2766333e-06 9.7100448e-06 8.2884427e-06 -313.03596 0 1090100 -313.03596 -313.03596 -4.5423288e-08 2.3147795e-08 -9.834163e-08 -6.1076028e-08 -313.03596 0 1090125 -313.03596 -313.03596 -1.7807042e-08 -2.3997935e-08 1.4357711e-09 -3.0858961e-08 -313.03596 0 Loop time of 15.1612 on 1 procs for 908 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.034722638 -313.035960474 -313.035960474 Force two-norm initial, final = 0.616746 4.81463e-11 Force max component initial, final = 0.547528 3.74346e-11 Final line search alpha, max atom move = 1 3.74346e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.876 | 13.876 | 13.876 | 0.0 | 91.52 Neigh | 0.26732 | 0.26732 | 0.26732 | 0.0 | 1.76 Comm | 0.30824 | 0.30824 | 0.30824 | 0.0 | 2.03 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.01 Other | | 0.7076 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 1090125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090125 -312.95667 -312.95667 111.12328 0.79654313 -159.4747 492.04801 -312.95667 0 1090200 -312.95872 -312.95872 -8.2110525 -22.128032 -13.709686 11.204561 -312.95872 0 1090300 -312.95876 -312.95876 1.6122067 0.41301398 -1.1159505 5.5395567 -312.95876 0 1090400 -312.95876 -312.95876 0.43500554 0.55068411 0.42371567 0.33061683 -312.95876 0 1090500 -312.95876 -312.95876 0.0022953765 0.041062042 -0.036219099 0.0020431868 -312.95876 0 1090579 -312.95876 -312.95876 0.0041367943 0.0036349523 -0.00058787571 0.0093633064 -312.95876 0 Loop time of 7.93828 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.956672988 -312.95876041 -312.95876041 Force two-norm initial, final = 0.652396 2.40322e-05 Force max component initial, final = 0.597064 1.13599e-05 Final line search alpha, max atom move = 1 1.13599e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0005 | 7.0005 | 7.0005 | 0.0 | 88.19 Neigh | 0.44701 | 0.44701 | 0.44701 | 0.0 | 5.63 Comm | 0.069882 | 0.069882 | 0.069882 | 0.0 | 0.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.01 Other | | 0.4198 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 1090579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090579 -312.85778 -312.85778 138.06818 -92.113217 -128.35346 634.67121 -312.85778 0 1090600 -312.86052 -312.86052 -0.36518364 4.4760552 1.4234521 -6.9950582 -312.86052 0 1090700 -312.86092 -312.86092 6.0190088 17.967888 -4.5419689 4.6311075 -312.86092 0 1090800 -312.86094 -312.86094 -2.394707 -4.7490378 -1.8221965 -0.61288678 -312.86094 0 1090900 -312.86094 -312.86094 1.5423784 1.9862405 1.5375493 1.1033454 -312.86094 0 1091000 -312.86094 -312.86094 0.17583503 0.19197251 0.33593576 -0.00040317975 -312.86094 0 1091100 -312.86094 -312.86094 -0.084380981 -0.18447988 -0.15632364 0.087660574 -312.86094 0 1091200 -312.86094 -312.86094 0.053867835 0.032831223 -0.0094385394 0.13821082 -312.86094 0 1091300 -312.86094 -312.86094 -0.18223082 -0.26108667 -0.34459096 0.058985175 -312.86094 0 1091400 -312.86094 -312.86094 0.017243098 0.015797901 0.017741288 0.018190104 -312.86094 0 1091500 -312.86094 -312.86094 -0.0069044731 -0.0046200938 -0.0020845917 -0.014008734 -312.86094 0 1091600 -312.86094 -312.86094 0.00043337242 -0.00055860707 0.00074636528 0.001112359 -312.86094 0 1091700 -312.86094 -312.86094 -1.1713696e-07 2.1499408e-05 -2.1494455e-05 -3.5636424e-07 -312.86094 0 1091765 -312.86094 -312.86094 1.8796946e-07 2.5568966e-07 5.1806348e-08 2.5641237e-07 -312.86094 0 Loop time of 20.0943 on 1 procs for 1186 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.857780364 -312.860937645 -312.860937645 Force two-norm initial, final = 0.82573 4.45976e-10 Force max component initial, final = 0.770288 3.11144e-10 Final line search alpha, max atom move = 1 3.11144e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.176 | 18.176 | 18.176 | 0.0 | 90.45 Neigh | 0.53948 | 0.53948 | 0.53948 | 0.0 | 2.68 Comm | 0.21898 | 0.21898 | 0.21898 | 0.0 | 1.09 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.038916 | 0.038916 | 0.038916 | 0.0 | 0.19 Other | | 1.12 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 1091765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091765 -312.74443 -312.74443 198.39119 -153.77517 -50.393936 799.34267 -312.74443 0 1091800 -312.74853 -312.74853 62.083428 86.763638 83.635576 15.85107 -312.74853 0 1091900 -312.749 -312.749 -0.089654787 3.8945684 -3.1044939 -1.0590389 -312.749 0 1092000 -312.749 -312.749 2.1796391 -0.84735844 3.6450292 3.7412464 -312.749 0 1092100 -312.74901 -312.74901 -0.34386992 0.40309714 0.45516116 -1.8898681 -312.74901 0 1092200 -312.74901 -312.74901 0.063946215 -0.10420151 0.041318291 0.25472186 -312.74901 0 1092202 -312.74901 -312.74901 -0.059571654 -0.062185553 -0.063920925 -0.052608483 -312.74901 0 Loop time of 7.64617 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.744428814 -312.749008038 -312.749008038 Force two-norm initial, final = 1.02562 0.000138476 Force max component initial, final = 0.970338 7.76154e-05 Final line search alpha, max atom move = 1 7.76154e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6472 | 6.6472 | 6.6472 | 0.0 | 86.94 Neigh | 0.49485 | 0.49485 | 0.49485 | 0.0 | 6.47 Comm | 0.16732 | 0.16732 | 0.16732 | 0.0 | 2.19 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.017146 | 0.017146 | 0.017146 | 0.0 | 0.22 Other | | 0.3194 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25225 ave 25225 max 25225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25225 Ave neighs/atom = 217.457 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 : 1092202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092202 -312.62491 -312.62491 182.1421 -209.90432 -72.648585 828.97919 -312.62491 0 1092300 -312.62975 -312.62975 -14.365963 -6.5989237 -14.708376 -21.790591 -312.62975 0 1092400 -312.62979 -312.62979 -0.17370087 -2.7513053 -0.7680678 2.9982705 -312.62979 0 1092500 -312.62979 -312.62979 1.8408392 2.0874011 1.1139137 2.3212029 -312.62979 0 1092600 -312.62979 -312.62979 0.0075774462 0.11086959 -0.53205894 0.44392169 -312.62979 0 1092700 -312.62979 -312.62979 0.26073158 0.14099848 0.48979077 0.1514055 -312.62979 0 1092800 -312.62979 -312.62979 -0.089492558 -0.14956688 0.0021495989 -0.1210604 -312.62979 0 1092900 -312.62979 -312.62979 -0.082399479 -0.19040526 -0.18872366 0.13193048 -312.62979 0 1093000 -312.62979 -312.62979 0.0019620252 0.0017583113 0.001274603 0.0028531612 -312.62979 0 1093100 -312.62979 -312.62979 -7.1377264e-05 -0.00058870115 0.0002819728 9.2596552e-05 -312.62979 0 1093200 -312.62979 -312.62979 -1.1366619e-05 -6.7551669e-06 -2.0576973e-05 -6.7677181e-06 -312.62979 0 1093300 -312.62979 -312.62979 1.4036629e-07 -3.3508858e-06 -2.3774262e-06 6.1494109e-06 -312.62979 0 1093400 -312.62979 -312.62979 9.2326759e-08 1.1306051e-07 2.7208128e-08 1.3671164e-07 -312.62979 0 1093500 -312.62979 -312.62979 3.8894632e-10 -9.1775806e-10 1.2170445e-09 8.6755249e-10 -312.62979 0 1093589 -312.62979 -312.62979 -2.6315741e-09 -3.6200565e-09 -3.6882917e-09 -5.8637418e-10 -312.62979 0 Loop time of 23.6915 on 1 procs for 1387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.624908879 -312.629793037 -312.629793037 Force two-norm initial, final = 1.07995 6.54141e-12 Force max component initial, final = 1.00664 4.47987e-12 Final line search alpha, max atom move = 1 4.47987e-12 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.198 | 21.198 | 21.198 | 0.0 | 89.47 Neigh | 0.67059 | 0.67059 | 0.67059 | 0.0 | 2.83 Comm | 0.40976 | 0.40976 | 0.40976 | 0.0 | 1.73 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.002727 | 0.002727 | 0.002727 | 0.0 | 0.01 Other | | 1.41 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 167 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 : 1093589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093589 -312.50424 -312.50424 186.01098 -259.78061 -8.7419244 826.55546 -312.50424 0 1093600 -312.50808 -312.50808 -46.186208 -163.95944 -167.92167 193.32249 -312.50808 0 1093700 -312.50909 -312.50909 4.7341053 5.7204308 4.02378 4.458105 -312.50909 0 1093800 -312.5091 -312.5091 1.0531926 1.3114843 1.8100826 0.038010832 -312.5091 0 1093900 -312.5091 -312.5091 -0.13088596 0.10585822 -0.29532814 -0.20318796 -312.5091 0 1094000 -312.5091 -312.5091 -0.036843599 -0.14140392 0.16190477 -0.13103165 -312.5091 0 1094100 -312.5091 -312.5091 6.9232254e-05 0.00038789025 0.00026095849 -0.00044115197 -312.5091 0 1094200 -312.5091 -312.5091 6.5146444e-07 6.6759891e-07 8.4085355e-07 4.4594086e-07 -312.5091 0 1094269 -312.5091 -312.5091 7.2619738e-09 7.8241458e-09 2.4242052e-09 1.153757e-08 -312.5091 0 Loop time of 11.5541 on 1 procs for 680 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.504239367 -312.509103456 -312.509103456 Force two-norm initial, final = 1.0908 3.53927e-11 Force max component initial, final = 1.00397 1.40117e-11 Final line search alpha, max atom move = 1 1.40117e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 89.32 Neigh | 0.41295 | 0.41295 | 0.41295 | 0.0 | 3.57 Comm | 0.23684 | 0.23684 | 0.23684 | 0.0 | 2.05 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.19 Other | | 0.5619 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 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 : 1094269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094269 -312.54454 -312.54454 -44.935831 6.9255759 91.93109 -233.66416 -312.54454 0 1094300 -312.5449 -312.5449 9.4692432 29.541524 -6.2664996 5.1327052 -312.5449 0 1094400 -312.54496 -312.54496 0.74432255 1.8906647 -4.939884 5.2821869 -312.54496 0 1094500 -312.54496 -312.54496 0.70602183 1.1972236 0.32933949 0.59150244 -312.54496 0 1094600 -312.54496 -312.54496 0.26749118 0.44396626 0.30110513 0.057402133 -312.54496 0 1094700 -312.54496 -312.54496 5.5292712e-05 -0.00023658273 0.00034433372 5.8127149e-05 -312.54496 0 1094800 -312.54496 -312.54496 1.8468307e-06 1.901517e-06 1.5533579e-06 2.0856172e-06 -312.54496 0 1094828 -312.54496 -312.54496 2.4763358e-08 1.5641299e-08 1.4135799e-08 4.4512976e-08 -312.54496 0 Loop time of 9.49104 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.544544574 -312.544956538 -312.544956538 Force two-norm initial, final = 0.315856 9.12798e-11 Force max component initial, final = 0.283901 5.40863e-11 Final line search alpha, max atom move = 1 5.40863e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5597 | 8.5597 | 8.5597 | 0.0 | 90.19 Neigh | 0.28148 | 0.28148 | 0.28148 | 0.0 | 2.97 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 2.15 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.01 Other | | 0.4446 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 1094828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094828 -312.42769 -312.42769 150.38434 -294.68913 -23.618671 769.46083 -312.42769 0 1094900 -312.43171 -312.43171 22.942497 8.7348747 30.39018 29.702435 -312.43171 0 1095000 -312.43183 -312.43183 -2.1787648 -5.1684593 -0.17137946 -1.1964555 -312.43183 0 1095100 -312.43183 -312.43183 -5.0648942 -2.2836126 -5.4494949 -7.4615752 -312.43183 0 1095200 -312.43183 -312.43183 -0.030327445 0.37208794 -0.24367354 -0.21939674 -312.43183 0 1095300 -312.43183 -312.43183 -0.11869172 -0.19601379 0.069494684 -0.22955605 -312.43183 0 1095400 -312.43183 -312.43183 -0.043088676 -0.29424075 0.094819147 0.070155574 -312.43183 0 1095500 -312.43183 -312.43183 -0.014759773 0.028203229 -0.0080445338 -0.064438014 -312.43183 0 1095600 -312.43183 -312.43183 0.017042556 0.020317799 0.011227874 0.019581996 -312.43183 0 1095700 -312.43183 -312.43183 1.4943238e-05 -4.8174314e-05 -5.0893974e-05 0.000143898 -312.43183 0 1095760 -312.43183 -312.43183 3.0994651e-05 2.9229997e-05 4.2284085e-05 2.1469872e-05 -312.43183 0 Loop time of 15.7334 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.427691385 -312.431832471 -312.431832471 Force two-norm initial, final = 1.03573 7.08744e-08 Force max component initial, final = 0.934822 5.13801e-08 Final line search alpha, max atom move = 1 5.13801e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.431 | 14.431 | 14.431 | 0.0 | 91.72 Neigh | 0.37775 | 0.37775 | 0.37775 | 0.0 | 2.40 Comm | 0.21733 | 0.21733 | 0.21733 | 0.0 | 1.38 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.14 Other | | 0.6852 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095760 -312.32338 -312.32338 167.60531 -237.7376 -40.48818 781.0417 -312.32338 0 1095800 -312.32704 -312.32704 -49.905038 -117.61315 -9.204822 -22.897146 -312.32704 0 1095900 -312.32733 -312.32733 -7.5861416 -20.078649 2.9236923 -5.6034683 -312.32733 0 1096000 -312.32735 -312.32735 0.97319288 1.8889682 1.4163137 -0.38570329 -312.32735 0 1096100 -312.32735 -312.32735 0.048448968 -0.043371861 0.13796257 0.050756198 -312.32735 0 1096200 -312.32735 -312.32735 0.024714473 0.027205238 0.042897466 0.0040407137 -312.32735 0 1096300 -312.32735 -312.32735 0.0080186169 0.013160553 0.0095724433 0.0013228546 -312.32735 0 1096324 -312.32735 -312.32735 0.0052871722 -0.0019983517 0.0031663441 0.014693524 -312.32735 0 Loop time of 10.1338 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.323382185 -312.32735085 -312.32735085 Force two-norm initial, final = 1.02334 2.03562e-05 Force max component initial, final = 0.949123 1.78532e-05 Final line search alpha, max atom move = 1 1.78532e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4903 | 8.4903 | 8.4903 | 0.0 | 83.78 Neigh | 0.83727 | 0.83727 | 0.83727 | 0.0 | 8.26 Comm | 0.18295 | 0.18295 | 0.18295 | 0.0 | 1.81 Output | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.20 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.01 Other | | 0.6015 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096324 -312.23337 -312.23337 122.529 -222.29962 -63.486343 653.37298 -312.23337 0 1096400 -312.23619 -312.23619 -5.3610048 -10.453299 -7.0812248 1.4515096 -312.23619 0 1096500 -312.23622 -312.23622 0.79527358 -1.383743 3.0406396 0.72892425 -312.23622 0 1096600 -312.23622 -312.23622 0.54445715 4.5147759 0.80872875 -3.6901332 -312.23622 0 1096700 -312.23622 -312.23622 0.1378619 -0.113317 -0.027959374 0.55486206 -312.23622 0 1096800 -312.23622 -312.23622 0.10140905 -0.025840334 -0.17251002 0.50257752 -312.23622 0 1096900 -312.23622 -312.23622 -0.13807138 -0.26484519 -0.21075992 0.061390971 -312.23622 0 1097000 -312.23622 -312.23622 -0.1203946 -0.21234282 -0.24477033 0.095929362 -312.23622 0 1097100 -312.23622 -312.23622 -0.080539637 -0.11283914 -0.11404583 -0.014733948 -312.23622 0 1097200 -312.23622 -312.23622 0.012778266 0.053435375 0.0095208711 -0.024621448 -312.23622 0 1097300 -312.23622 -312.23622 0.062926644 0.075145903 0.10810177 0.0055322624 -312.23622 0 1097400 -312.23622 -312.23622 -0.0023320876 -0.022395336 -0.016211256 0.031610329 -312.23622 0 1097500 -312.23622 -312.23622 -2.8310847e-05 -5.387567e-05 -2.0369462e-06 -2.9019925e-05 -312.23622 0 1097600 -312.23622 -312.23622 -1.0706352e-07 -6.6790662e-08 -8.033591e-08 -1.7406399e-07 -312.23622 0 1097627 -312.23622 -312.23622 -2.1273696e-08 -2.0347613e-08 -2.21478e-08 -2.1325674e-08 -312.23622 0 Loop time of 21.8464 on 1 procs for 1303 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.233372285 -312.236224463 -312.236224463 Force two-norm initial, final = 0.869233 6.26974e-11 Force max component initial, final = 0.794239 2.69286e-11 Final line search alpha, max atom move = 1 2.69286e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.779 | 19.779 | 19.779 | 0.0 | 90.54 Neigh | 0.38195 | 0.38195 | 0.38195 | 0.0 | 1.75 Comm | 0.39135 | 0.39135 | 0.39135 | 0.0 | 1.79 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.039353 | 0.039353 | 0.039353 | 0.0 | 0.18 Other | | 1.255 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 72 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 : 1097627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097627 -312.15891 -312.15891 168.41687 -155.48407 32.163768 628.57091 -312.15891 0 1097700 -312.16107 -312.16107 2.4371005 -14.258265 36.467094 -14.897528 -312.16107 0 1097800 -312.16112 -312.16112 -0.74726995 -1.2020962 -0.58946015 -0.45025346 -312.16112 0 1097900 -312.16112 -312.16112 -0.26740306 -1.4027766 -0.79509652 1.395664 -312.16112 0 1098000 -312.16112 -312.16112 1.9123482 0.90929715 2.4479544 2.3797931 -312.16112 0 1098100 -312.16112 -312.16112 -0.035615094 -0.05755059 -0.035721774 -0.013572918 -312.16112 0 1098157 -312.16112 -312.16112 0.0015529362 0.0029395383 8.631708e-05 0.0016329533 -312.16112 0 Loop time of 9.07414 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.158912109 -312.161124443 -312.161124443 Force two-norm initial, final = 0.809851 5.68542e-06 Force max component initial, final = 0.764264 3.5755e-06 Final line search alpha, max atom move = 1 3.5755e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0841 | 8.0841 | 8.0841 | 0.0 | 89.09 Neigh | 0.25375 | 0.25375 | 0.25375 | 0.0 | 2.80 Comm | 0.25338 | 0.25338 | 0.25338 | 0.0 | 2.79 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.01 Other | | 0.4816 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098157 -312.10214 -312.10214 118.03206 -118.26686 33.592213 438.77082 -312.10214 0 1098200 -312.10331 -312.10331 -5.0081985 -6.7652442 -4.64336 -3.6159913 -312.10331 0 1098300 -312.10336 -312.10336 4.0278508 2.7456433 -1.1277209 10.46563 -312.10336 0 1098400 -312.10336 -312.10336 0.70873087 1.3237277 -0.29292121 1.0953861 -312.10336 0 1098500 -312.10336 -312.10336 0.4703243 -0.15449615 1.5610626 0.004406484 -312.10336 0 1098600 -312.10336 -312.10336 -0.088694455 -0.086948471 -0.20429496 0.025160062 -312.10336 0 1098700 -312.10336 -312.10336 -5.6087734e-05 -5.0827103e-05 0.00039292301 -0.00051035911 -312.10336 0 1098800 -312.10336 -312.10336 1.3283949e-05 2.0997623e-05 1.1636407e-05 7.2178158e-06 -312.10336 0 1098900 -312.10336 -312.10336 -8.2657339e-09 -8.5435334e-08 -7.3458178e-08 1.3409631e-07 -312.10336 0 1098977 -312.10336 -312.10336 8.378565e-09 1.3599511e-08 -1.8910689e-08 3.0446873e-08 -312.10336 0 Loop time of 13.6912 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.102137156 -312.103364394 -312.103364394 Force two-norm initial, final = 0.571726 4.74263e-11 Force max component initial, final = 0.533634 3.70286e-11 Final line search alpha, max atom move = 1 3.70286e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.431 | 12.431 | 12.431 | 0.0 | 90.80 Neigh | 0.24096 | 0.24096 | 0.24096 | 0.0 | 1.76 Comm | 0.27837 | 0.27837 | 0.27837 | 0.0 | 2.03 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.01 Other | | 0.7386 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 52 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 : 1098977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098977 -312.06308 -312.06308 26.989778 -144.68965 -15.858994 241.51798 -312.06308 0 1099000 -312.0635 -312.0635 4.678986 6.6538885 -0.56906417 7.9521337 -312.0635 0 1099100 -312.06354 -312.06354 1.1260923 1.4974503 0.93092485 0.94990175 -312.06354 0 1099200 -312.06354 -312.06354 0.38531029 0.71677974 1.0509005 -0.61174937 -312.06354 0 1099300 -312.06354 -312.06354 0.18573158 0.47324305 0.17693378 -0.0929821 -312.06354 0 1099400 -312.06354 -312.06354 0.074418449 -0.51222372 0.0053705491 0.73010851 -312.06354 0 1099500 -312.06354 -312.06354 -0.0056364776 0.0037398395 -0.090739525 0.070090252 -312.06354 0 1099600 -312.06354 -312.06354 -0.00020542089 -0.0030684329 -0.00055153465 0.0030037049 -312.06354 0 1099700 -312.06354 -312.06354 -1.2985855e-05 0.00057573771 0.0005766791 -0.0011913744 -312.06354 0 1099746 -312.06354 -312.06354 0.00016786146 0.00020490827 0.00010492967 0.00019374645 -312.06354 0 Loop time of 12.8515 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.063081089 -312.063541761 -312.063541761 Force two-norm initial, final = 0.354612 3.69163e-07 Force max component initial, final = 0.293791 2.49297e-07 Final line search alpha, max atom move = 1 2.49297e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.709 | 11.709 | 11.709 | 0.0 | 91.11 Neigh | 0.264 | 0.264 | 0.264 | 0.0 | 2.05 Comm | 0.18244 | 0.18244 | 0.18244 | 0.0 | 1.42 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 0.01 Other | | 0.6946 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 1099746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099746 -312.04373 -312.04373 -0.69233462 -90.789004 -17.05822 105.77022 -312.04373 0 1099800 -312.04383 -312.04383 -3.6375986 -5.5842887 -0.8505873 -4.4779198 -312.04383 0 1099900 -312.04383 -312.04383 1.1880691 0.29577965 1.3187747 1.949653 -312.04383 0 1100000 -312.04383 -312.04383 0.13833707 0.082884891 0.34618888 -0.01406256 -312.04383 0 1100100 -312.04383 -312.04383 -0.022113603 -0.019606488 -0.024816103 -0.021918218 -312.04383 0 1100200 -312.04383 -312.04383 -6.4579029e-05 -0.00033806327 0.00045007196 -0.00030574578 -312.04383 0 1100217 -312.04383 -312.04383 0.0047636125 -0.0077465593 0.015662145 0.0063752519 -312.04383 0 Loop time of 7.74101 on 1 procs for 471 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 = -312.04373094 -312.043832875 -312.043832875 Force two-norm initial, final = 0.176475 2.26814e-05 Force max component initial, final = 0.12867 1.90531e-05 Final line search alpha, max atom move = 1 1.90531e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0859 | 7.0859 | 7.0859 | 0.0 | 91.54 Neigh | 0.047665 | 0.047665 | 0.047665 | 0.0 | 0.62 Comm | 0.098735 | 0.098735 | 0.098735 | 0.0 | 1.28 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.01 Other | | 0.5076 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100217 -312.0436 -312.0436 -26.368217 -44.668016 -2.6456271 -31.791009 -312.0436 0 1100300 -312.04362 -312.04362 -1.2174664 0.49511808 -4.7616098 0.61409264 -312.04362 0 1100400 -312.04363 -312.04363 0.31008101 -1.5694657 0.1090756 2.3906332 -312.04363 0 1100500 -312.04363 -312.04363 0.031122198 -0.060797918 0.11354638 0.040618135 -312.04363 0 1100600 -312.04363 -312.04363 0.0083836133 -0.029418234 -0.036730021 0.091299095 -312.04363 0 1100651 -312.04363 -312.04363 -0.00049125403 0.0078115155 -0.0080996377 -0.0011856399 -312.04363 0 Loop time of 7.12164 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.043600467 -312.043626142 -312.043626142 Force two-norm initial, final = 0.0686929 1.39935e-05 Force max component initial, final = 0.0543396 9.85291e-06 Final line search alpha, max atom move = 1 9.85291e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5072 | 6.5072 | 6.5072 | 0.0 | 91.37 Neigh | 0.039478 | 0.039478 | 0.039478 | 0.0 | 0.55 Comm | 0.14162 | 0.14162 | 0.14162 | 0.0 | 1.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.01 Other | | 0.4323 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100651 -312.06283 -312.06283 -51.906605 -2.1783204 14.843394 -168.38489 -312.06283 0 1100700 -312.06298 -312.06298 17.260229 15.080226 13.690869 23.009593 -312.06298 0 1100800 -312.06299 -312.06299 0.38138779 1.660288 -0.33538952 -0.18073509 -312.06299 0 1100900 -312.06299 -312.06299 -0.20830984 0.20283862 -0.80216237 -0.025605782 -312.06299 0 1101000 -312.06299 -312.06299 -0.16522028 -0.19213298 -0.36967708 0.066149212 -312.06299 0 1101100 -312.06299 -312.06299 -0.0011838121 -0.01910955 -0.026077623 0.041635737 -312.06299 0 1101200 -312.06299 -312.06299 -3.7499779e-05 -0.0001616724 -0.00061757333 0.00066674639 -312.06299 0 1101237 -312.06299 -312.06299 0.00020338441 0.0011929898 -0.00032693958 -0.00025589696 -312.06299 0 Loop time of 9.96469 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.062828247 -312.062992905 -312.062992905 Force two-norm initial, final = 0.211497 1.61854e-06 Force max component initial, final = 0.204836 1.45114e-06 Final line search alpha, max atom move = 1 1.45114e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9323 | 8.9323 | 8.9323 | 0.0 | 89.64 Neigh | 0.35025 | 0.35025 | 0.35025 | 0.0 | 3.51 Comm | 0.27537 | 0.27537 | 0.27537 | 0.0 | 2.76 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.01 Other | | 0.4053 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1101237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101237 -312.10229 -312.10229 -52.486077 93.271927 18.029304 -268.75946 -312.10229 0 1101300 -312.10277 -312.10277 28.117189 39.171887 39.808816 5.3708651 -312.10277 0 1101400 -312.10279 -312.10279 2.6068031 0.76027767 1.813662 5.2464695 -312.10279 0 1101500 -312.10279 -312.10279 -0.39277138 -0.06639899 -0.09112007 -1.0207951 -312.10279 0 1101600 -312.10279 -312.10279 -0.038116563 0.0070875216 -0.10874033 -0.012696883 -312.10279 0 1101700 -312.10279 -312.10279 -0.015937214 -0.0096206938 -0.011466246 -0.026724701 -312.10279 0 1101761 -312.10279 -312.10279 0.00078816208 0.0013394589 0.00091734244 0.00010768494 -312.10279 0 Loop time of 8.986 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.102292024 -312.102793296 -312.102793296 Force two-norm initial, final = 0.358361 4.95155e-06 Force max component initial, final = 0.326912 1.62903e-06 Final line search alpha, max atom move = 1 1.62903e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9638 | 7.9638 | 7.9638 | 0.0 | 88.62 Neigh | 0.28021 | 0.28021 | 0.28021 | 0.0 | 3.12 Comm | 0.17003 | 0.17003 | 0.17003 | 0.0 | 1.89 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.01 Other | | 0.5707 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 1101761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101761 -312.15958 -312.15958 -115.21154 127.72783 -8.0624357 -465.30001 -312.15958 0 1101800 -312.16071 -312.16071 -6.3091271 -45.919819 30.745989 -3.7535517 -312.16071 0 1101900 -312.16092 -312.16092 1.5907914 -6.7621331 6.8746987 4.6598084 -312.16092 0 1102000 -312.16093 -312.16093 -3.4204357 0.22234694 -5.6072506 -4.8764035 -312.16093 0 1102100 -312.16093 -312.16093 -0.8554295 1.1007722 -1.6470698 -2.0199909 -312.16093 0 1102200 -312.16093 -312.16093 0.1998137 0.0048265537 -0.0076334132 0.60224796 -312.16093 0 1102300 -312.16093 -312.16093 -0.45501581 -0.18659445 -0.61633359 -0.5621194 -312.16093 0 1102400 -312.16093 -312.16093 -0.17245501 -0.14470233 -0.072300105 -0.30036259 -312.16093 0 1102500 -312.16093 -312.16093 -0.059566895 -0.034932679 -0.049424392 -0.094343614 -312.16093 0 1102600 -312.16093 -312.16093 0.000110992 -0.001467604 -0.0010609546 0.0028615346 -312.16093 0 1102700 -312.16093 -312.16093 -1.9883152e-05 8.0209699e-05 -4.3558153e-05 -9.6301003e-05 -312.16093 0 1102733 -312.16093 -312.16093 -2.174173e-05 -2.9176238e-05 -0.00010190678 6.5857826e-05 -312.16093 0 Loop time of 16.5798 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.159583849 -312.160930249 -312.160930249 Force two-norm initial, final = 0.602897 1.53326e-07 Force max component initial, final = 0.565924 1.23922e-07 Final line search alpha, max atom move = 1 1.23922e-07 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.648 | 14.648 | 14.648 | 0.0 | 88.35 Neigh | 0.79157 | 0.79157 | 0.79157 | 0.0 | 4.77 Comm | 0.25878 | 0.25878 | 0.25878 | 0.0 | 1.56 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0019262 | 0.0019262 | 0.0019262 | 0.0 | 0.01 Other | | 0.8789 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102733 -312.23518 -312.23518 -111.32697 200.56094 13.12083 -547.66268 -312.23518 0 1102800 -312.23705 -312.23705 -8.1500255 -17.875524 -12.984883 6.4103306 -312.23705 0 1102900 -312.23722 -312.23722 1.8120512 3.154072 -1.2815232 3.5636048 -312.23722 0 1103000 -312.23722 -312.23722 1.9921323 0.39161657 2.1169073 3.4678731 -312.23722 0 1103100 -312.23722 -312.23722 0.56315773 0.73471474 0.46563136 0.48912708 -312.23722 0 1103200 -312.23722 -312.23722 0.11238193 -0.2452616 -0.09686321 0.67927061 -312.23722 0 1103300 -312.23722 -312.23722 -0.53782047 -0.62866839 -0.47556287 -0.50923016 -312.23722 0 1103400 -312.23722 -312.23722 0.12691237 0.16663789 0.32039692 -0.10629771 -312.23722 0 1103500 -312.23722 -312.23722 -0.057117539 -0.05114729 -0.057474056 -0.062731272 -312.23722 0 1103600 -312.23722 -312.23722 -0.02935414 -0.059698609 -0.0043400375 -0.024023773 -312.23722 0 1103700 -312.23722 -312.23722 -0.02275709 0.0027608999 -0.062720616 -0.0083115527 -312.23722 0 1103800 -312.23722 -312.23722 -0.00023247248 0.0075052201 -0.0077133384 -0.0004892991 -312.23722 0 1103900 -312.23722 -312.23722 6.7882653e-06 2.897148e-06 6.3114288e-05 -4.564664e-05 -312.23722 0 1104000 -312.23722 -312.23722 1.0426028e-08 -8.8125135e-08 -8.1009776e-08 2.00413e-07 -312.23722 0 1104100 -312.23722 -312.23722 -2.742307e-08 -1.0541953e-08 -1.1366246e-08 -6.0361009e-08 -312.23722 0 1104105 -312.23722 -312.23722 5.3304478e-09 4.5637733e-09 1.4869079e-08 -3.4415094e-09 -312.23722 0 Loop time of 23.1783 on 1 procs for 1372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.23518275 -312.237223536 -312.237223536 Force two-norm initial, final = 0.730114 2.17178e-11 Force max component initial, final = 0.665931 1.80763e-11 Final line search alpha, max atom move = 1 1.80763e-11 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.636 | 20.636 | 20.636 | 0.0 | 89.03 Neigh | 0.68487 | 0.68487 | 0.68487 | 0.0 | 2.95 Comm | 0.39699 | 0.39699 | 0.39699 | 0.0 | 1.71 Output | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.00 Modify | 0.0027683 | 0.0027683 | 0.0027683 | 0.0 | 0.01 Other | | 1.457 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1104105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104105 -312.327 -312.327 -64.276998 286.69474 84.928599 -564.45434 -312.327 0 1104200 -312.32937 -312.32937 -2.4672466 5.6656118 -1.3071683 -11.760183 -312.32937 0 1104300 -312.32942 -312.32942 0.18502934 0.79073324 0.32011009 -0.55575532 -312.32942 0 1104400 -312.32942 -312.32942 0.29036001 0.36968018 0.38132943 0.12007042 -312.32942 0 1104500 -312.32942 -312.32942 0.12425025 0.36683911 0.13930133 -0.1333897 -312.32942 0 1104533 -312.32942 -312.32942 0.012839761 0.016093744 0.021119967 0.0013055724 -312.32942 0 Loop time of 7.56835 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.327004213 -312.329417166 -312.329417166 Force two-norm initial, final = 0.801397 4.026e-05 Force max component initial, final = 0.686149 2.56704e-05 Final line search alpha, max atom move = 1 2.56704e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6255 | 6.6255 | 6.6255 | 0.0 | 87.54 Neigh | 0.37113 | 0.37113 | 0.37113 | 0.0 | 4.90 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 1.40 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.01 Other | | 0.4649 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 1104533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104533 -312.43059 -312.43059 -91.576454 304.10776 60.823881 -639.66101 -312.43059 0 1104600 -312.43369 -312.43369 25.921214 19.280762 55.493973 2.9889067 -312.43369 0 1104700 -312.43376 -312.43376 2.3535317 4.7504341 -3.0689484 5.3791092 -312.43376 0 1104800 -312.43376 -312.43376 -0.085166749 -0.64593897 -0.46025604 0.85069476 -312.43376 0 1104900 -312.43376 -312.43376 -0.00087363598 -0.072407884 -0.042658503 0.11244548 -312.43376 0 1105000 -312.43376 -312.43376 -0.081139012 -0.15682566 -0.014668629 -0.07192275 -312.43376 0 1105100 -312.43376 -312.43376 -0.0013822875 0.008350862 0.0057362479 -0.018233973 -312.43376 0 1105115 -312.43376 -312.43376 0.0013168152 -0.017081063 0.043008163 -0.021976655 -312.43376 0 Loop time of 10.0143 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.43058592 -312.433760441 -312.433760441 Force two-norm initial, final = 0.892963 6.55494e-05 Force max component initial, final = 0.77745 5.22656e-05 Final line search alpha, max atom move = 1 5.22656e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7395 | 8.7395 | 8.7395 | 0.0 | 87.27 Neigh | 0.4225 | 0.4225 | 0.4225 | 0.0 | 4.22 Comm | 0.30884 | 0.30884 | 0.30884 | 0.0 | 3.08 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.01 Other | | 0.542 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 1105115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105115 -312.54189 -312.54189 -139.13343 276.99625 23.164996 -717.56154 -312.54189 0 1105200 -312.54569 -312.54569 -34.08304 -44.43141 1.5046982 -59.322409 -312.54569 0 1105300 -312.54581 -312.54581 -0.8917417 -1.3705136 0.57642316 -1.8811347 -312.54581 0 1105400 -312.54581 -312.54581 -0.32277075 1.0236729 -0.6233139 -1.3686712 -312.54581 0 1105500 -312.54581 -312.54581 0.86379834 1.5817095 0.036067787 0.97361777 -312.54581 0 1105600 -312.54581 -312.54581 0.0034062141 0.00095011357 0.0065787532 0.0026897755 -312.54581 0 1105700 -312.54581 -312.54581 4.2097988e-06 2.571e-05 -2.3498694e-05 1.041809e-05 -312.54581 0 1105800 -312.54581 -312.54581 2.0967249e-06 2.5415521e-06 1.7299277e-06 2.018695e-06 -312.54581 0 1105900 -312.54581 -312.54581 3.4183091e-08 1.2594268e-08 7.056659e-08 1.9388416e-08 -312.54581 0 1106000 -312.54581 -312.54581 -1.4772874e-09 -1.0676805e-09 -1.3608582e-09 -2.0033234e-09 -312.54581 0 1106057 -312.54581 -312.54581 -5.7457982e-10 -3.2008837e-10 2.7535036e-11 -1.4311861e-09 -312.54581 0 Loop time of 15.8857 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.541890424 -312.545807566 -312.545807566 Force two-norm initial, final = 0.966997 2.39097e-12 Force max component initial, final = 0.871977 1.73948e-12 Final line search alpha, max atom move = 1 1.73948e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.331 | 14.331 | 14.331 | 0.0 | 90.22 Neigh | 0.44387 | 0.44387 | 0.44387 | 0.0 | 2.79 Comm | 0.25557 | 0.25557 | 0.25557 | 0.0 | 1.61 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.022368 | 0.022368 | 0.022368 | 0.0 | 0.14 Other | | 0.8323 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 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 : 1106057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106057 -312.65623 -312.65623 -139.9563 267.47592 39.760459 -727.10527 -312.65623 0 1106100 -312.66005 -312.66005 -27.12485 -26.284251 33.075833 -88.166133 -312.66005 0 1106200 -312.66038 -312.66038 2.8652174 3.7631965 7.9749627 -3.1425071 -312.66038 0 1106300 -312.66038 -312.66038 -0.47026068 -1.3946971 -0.37165201 0.35556705 -312.66038 0 1106400 -312.66038 -312.66038 -0.24768891 -0.38584502 -0.23008586 -0.12713585 -312.66038 0 1106500 -312.66038 -312.66038 0.057106407 0.084084612 0.02310733 0.064127279 -312.66038 0 1106600 -312.66038 -312.66038 0.0042928213 0.0038497505 -0.00086730562 0.0098960191 -312.66038 0 1106685 -312.66038 -312.66038 -0.0054337721 -0.010617556 0.0026748857 -0.0083586463 -312.66038 0 Loop time of 10.8852 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.656229969 -312.660382064 -312.660382064 Force two-norm initial, final = 0.975728 1.90259e-05 Force max component initial, final = 0.883363 1.28929e-05 Final line search alpha, max atom move = 1 1.28929e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4994 | 9.4994 | 9.4994 | 0.0 | 87.27 Neigh | 0.52053 | 0.52053 | 0.52053 | 0.0 | 4.78 Comm | 0.33379 | 0.33379 | 0.33379 | 0.0 | 3.07 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.01 Other | | 0.53 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 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 : 1106685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106685 -312.76792 -312.76792 -161.43787 215.39999 8.0504443 -707.76406 -312.76792 0 1106700 -312.77101 -312.77101 -6.6762187 -134.16244 19.240339 94.893441 -312.77101 0 1106800 -312.77194 -312.77194 -2.7701592 3.3781986 -6.7556593 -4.933017 -312.77194 0 1106900 -312.77199 -312.77199 -2.8123855 -5.2115646 -4.010372 0.78478014 -312.77199 0 1107000 -312.77199 -312.77199 0.38610434 -1.6195058 0.064072256 2.7137466 -312.77199 0 1107100 -312.77199 -312.77199 -0.089263381 -0.32764067 0.31306773 -0.25321721 -312.77199 0 1107200 -312.77199 -312.77199 -0.0024587869 -0.01267852 -0.048057543 0.053359702 -312.77199 0 1107300 -312.77199 -312.77199 0.0016544103 0.014780704 0.032757398 -0.042574871 -312.77199 0 1107374 -312.77199 -312.77199 -0.012492347 -0.021217768 -0.019570199 0.0033109262 -312.77199 0 Loop time of 12.6166 on 1 procs for 689 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 = -312.767917532 -312.771992392 -312.771992392 Force two-norm initial, final = 0.932523 4.15107e-05 Force max component initial, final = 0.859662 2.57581e-05 Final line search alpha, max atom move = 1 2.57581e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.155 | 11.155 | 11.155 | 0.0 | 88.42 Neigh | 0.57388 | 0.57388 | 0.57388 | 0.0 | 4.55 Comm | 0.2175 | 0.2175 | 0.2175 | 0.0 | 1.72 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.01 Other | | 0.6678 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 1107374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107374 -312.87116 -312.87116 -122.92508 185.7181 81.168124 -635.66146 -312.87116 0 1107400 -312.87405 -312.87405 -142.0023 -105.97024 -223.78953 -96.247131 -312.87405 0 1107500 -312.87461 -312.87461 4.1664286 5.1444703 5.1130442 2.2417713 -312.87461 0 1107600 -312.87465 -312.87465 1.3441246 0.64807645 1.8019622 1.5823352 -312.87465 0 1107700 -312.87465 -312.87465 -0.53577218 -0.51860024 -0.79759419 -0.29112213 -312.87465 0 1107800 -312.87465 -312.87465 -0.67422766 -0.74990539 -0.57115694 -0.70162064 -312.87465 0 1107900 -312.87465 -312.87465 0.043805307 0.036625795 0.054635608 0.040154517 -312.87465 0 1107973 -312.87465 -312.87465 -0.00019043614 -0.0036055038 -0.0020104568 0.0050446522 -312.87465 0 Loop time of 10.6742 on 1 procs for 599 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 = -312.8711596 -312.874654464 -312.874654464 Force two-norm initial, final = 0.841203 1.31104e-05 Force max component initial, final = 0.77186 6.12672e-06 Final line search alpha, max atom move = 1 6.12672e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1511 | 9.1511 | 9.1511 | 0.0 | 85.73 Neigh | 0.62474 | 0.62474 | 0.62474 | 0.0 | 5.85 Comm | 0.25587 | 0.25587 | 0.25587 | 0.0 | 2.40 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.01 Other | | 0.641 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 119 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 : 1107973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107973 -312.95994 -312.95994 -132.39695 60.525724 88.32484 -546.04142 -312.95994 0 1108000 -312.96217 -312.96217 5.4174573 -6.5082426 112.75704 -89.996423 -312.96217 0 1108100 -312.96244 -312.96244 0.87710693 23.428983 -10.890425 -9.9072363 -312.96244 0 1108200 -312.96245 -312.96245 1.1005004 -0.051596633 0.72083158 2.6322663 -312.96245 0 1108300 -312.96245 -312.96245 -0.0087947326 0.16390666 0.55545282 -0.74574368 -312.96245 0 1108400 -312.96245 -312.96245 -0.043188646 -0.05177311 -0.034027575 -0.043765254 -312.96245 0 1108500 -312.96245 -312.96245 -0.00089806954 -0.00091553743 -0.00087753085 -0.00090114033 -312.96245 0 1108574 -312.96245 -312.96245 -3.7545596e-05 -6.3125468e-05 5.5094859e-05 -0.00010460618 -312.96245 0 Loop time of 10.371 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.959940367 -312.96244873 -312.96244873 Force two-norm initial, final = 0.703229 3.14088e-07 Force max component initial, final = 0.662849 1.27002e-07 Final line search alpha, max atom move = 1 1.27002e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3069 | 9.3069 | 9.3069 | 0.0 | 89.74 Neigh | 0.50918 | 0.50918 | 0.50918 | 0.0 | 4.91 Comm | 0.14761 | 0.14761 | 0.14761 | 0.0 | 1.42 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.01 Other | | 0.4059 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1108574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108574 -313.02673 -313.02673 -119.53064 6.8490619 135.35582 -500.7968 -313.02673 0 1108600 -313.02806 -313.02806 -40.942007 -34.760317 -78.095489 -9.9702152 -313.02806 0 1108700 -313.02844 -313.02844 -2.5665624 3.3856874 -6.3177513 -4.7676233 -313.02844 0 1108800 -313.02845 -313.02845 -1.3016863 -2.3257835 -0.37382265 -1.2054528 -313.02845 0 1108900 -313.02845 -313.02845 1.2559194 2.5367799 0.063062361 1.167916 -313.02845 0 1109000 -313.02845 -313.02845 0.0091726653 0.19158359 0.14592967 -0.30999526 -313.02845 0 1109100 -313.02845 -313.02845 -0.28717477 -0.21474738 -0.37228396 -0.27449298 -313.02845 0 1109200 -313.02845 -313.02845 0.36264174 0.44361703 0.36815131 0.27615687 -313.02845 0 1109300 -313.02845 -313.02845 0.083476075 -0.017673629 -0.10436626 0.37246812 -313.02845 0 1109400 -313.02845 -313.02845 0.00028593397 0.00032374485 0.00040073269 0.00013332437 -313.02845 0 1109465 -313.02845 -313.02845 -3.7882371e-05 -8.1169479e-05 -2.5328938e-05 -7.1486956e-06 -313.02845 0 Loop time of 14.994 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.026733134 -313.028452345 -313.028452345 Force two-norm initial, final = 0.64725 7.21084e-07 Force max component initial, final = 0.607807 1.50255e-07 Final line search alpha, max atom move = 1 1.50255e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.434 | 13.434 | 13.434 | 0.0 | 89.60 Neigh | 0.29933 | 0.29933 | 0.29933 | 0.0 | 2.00 Comm | 0.54061 | 0.54061 | 0.54061 | 0.0 | 3.61 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 0.01 Other | | 0.7179 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1109465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109465 -313.06653 -313.06653 -45.924996 -69.006232 167.66018 -236.42893 -313.06653 0 1109500 -313.06702 -313.06702 2.9599377 2.7405023 -12.152454 18.291765 -313.06702 0 1109600 -313.06705 -313.06705 -0.94021306 -1.3272131 -3.3783899 1.8849638 -313.06705 0 1109700 -313.06705 -313.06705 0.28855432 0.78595459 -1.0449488 1.1246572 -313.06705 0 1109800 -313.06705 -313.06705 0.078249449 0.13192591 -0.31166404 0.41448648 -313.06705 0 1109900 -313.06705 -313.06705 0.060110717 0.0091501723 0.13814938 0.033032596 -313.06705 0 1110000 -313.06705 -313.06705 0.018654919 0.018038641 0.0065895247 0.031336592 -313.06705 0 1110100 -313.06705 -313.06705 0.054195388 0.1169819 0.11831655 -0.072712292 -313.06705 0 1110200 -313.06705 -313.06705 0.014085343 0.012437751 0.011501233 0.018317046 -313.06705 0 1110300 -313.06705 -313.06705 -1.9203129e-05 -0.00050573286 -0.00010012374 0.00054824722 -313.06705 0 1110321 -313.06705 -313.06705 -2.0854488e-06 0.00010890756 3.9702669e-06 -0.00011913417 -313.06705 0 Loop time of 14.4556 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.066530617 -313.067051863 -313.067051863 Force two-norm initial, final = 0.372229 2.70236e-07 Force max component initial, final = 0.2869 1.44579e-07 Final line search alpha, max atom move = 1 1.44579e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.956 | 12.956 | 12.956 | 0.0 | 89.63 Neigh | 0.31453 | 0.31453 | 0.31453 | 0.0 | 2.18 Comm | 0.40401 | 0.40401 | 0.40401 | 0.0 | 2.79 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 0.7788 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110321 -313.07714 -313.07714 -51.456136 -175.19096 186.24404 -165.42149 -313.07714 0 1110400 -313.07729 -313.07729 -5.6343549 -3.8044683 -1.262213 -11.836383 -313.07729 0 1110500 -313.07729 -313.07729 0.10347344 0.56398676 0.14181213 -0.39537856 -313.07729 0 1110600 -313.07729 -313.07729 -0.19347105 -0.36619346 -0.43976987 0.22555018 -313.07729 0 1110700 -313.07729 -313.07729 -0.00078814887 0.069920997 -0.018169967 -0.054115477 -313.07729 0 1110800 -313.07729 -313.07729 -0.025133453 -0.032258573 -0.0034717435 -0.039670042 -313.07729 0 1110900 -313.07729 -313.07729 -3.0469486e-06 -0.0030999002 0.00050698678 0.0025837725 -313.07729 0 1111000 -313.07729 -313.07729 0.0035076937 0.0036301954 0.0028350997 0.0040577859 -313.07729 0 1111100 -313.07729 -313.07729 -4.2851657e-08 -4.0794541e-08 -3.350389e-08 -5.4256539e-08 -313.07729 0 1111200 -313.07729 -313.07729 5.4248318e-08 8.8197204e-08 3.1369195e-08 4.3178555e-08 -313.07729 0 1111300 -313.07729 -313.07729 -3.2844072e-10 -1.0291768e-09 -1.2048914e-09 1.248746e-09 -313.07729 0 1111306 -313.07729 -313.07729 -1.6321401e-09 -3.8619312e-10 6.8114616e-11 -4.5783417e-09 -313.07729 0 Loop time of 16.4276 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.077135284 -313.077292351 -313.077292351 Force two-norm initial, final = 0.370995 6.58379e-12 Force max component initial, final = 0.225987 5.55552e-12 Final line search alpha, max atom move = 1 5.55552e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.99 | 14.99 | 14.99 | 0.0 | 91.25 Neigh | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.77 Comm | 0.27784 | 0.27784 | 0.27784 | 0.0 | 1.69 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.022344 | 0.022344 | 0.022344 | 0.0 | 0.14 Other | | 1.011 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111306 -313.0607 -313.0607 8.5830136 -242.24983 241.54295 26.455929 -313.0607 0 1111400 -313.0609 -313.0609 -3.6391592 -3.8455039 -0.61330115 -6.4586726 -313.0609 0 1111500 -313.06091 -313.06091 2.6412435 1.0664706 2.8757547 3.9815053 -313.06091 0 1111600 -313.06091 -313.06091 -1.6700419 -0.037957153 -2.1910169 -2.7811516 -313.06091 0 1111700 -313.06091 -313.06091 -0.38228258 -0.54568524 0.1279903 -0.72915281 -313.06091 0 1111800 -313.06091 -313.06091 -0.28616136 -0.39550403 -0.75767314 0.29469308 -313.06091 0 1111900 -313.06091 -313.06091 0.18729098 0.15483097 0.13584649 0.27119547 -313.06091 0 1112000 -313.06091 -313.06091 -0.063886446 -0.053436732 0.046017606 -0.18424021 -313.06091 0 1112100 -313.06091 -313.06091 0.00023442848 0.00030701459 -0.00041052159 0.00080679244 -313.06091 0 1112200 -313.06091 -313.06091 0.00021059443 0.00023721833 0.00022289346 0.00017167151 -313.06091 0 1112206 -313.06091 -313.06091 7.9588714e-06 -6.0505934e-06 -7.7527518e-05 0.00010745473 -313.06091 0 Loop time of 14.9743 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.060700023 -313.060914969 -313.060914969 Force two-norm initial, final = 0.418179 1.61349e-07 Force max component initial, final = 0.293923 1.30375e-07 Final line search alpha, max atom move = 1 1.30375e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.556 | 13.556 | 13.556 | 0.0 | 90.53 Neigh | 0.1784 | 0.1784 | 0.1784 | 0.0 | 1.19 Comm | 0.36726 | 0.36726 | 0.36726 | 0.0 | 2.45 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.001806 | 0.001806 | 0.001806 | 0.0 | 0.01 Other | | 0.87 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 32 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 : 1112206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112206 -313.02246 -313.02246 89.197378 -259.25149 263.20761 263.63601 -313.02246 0 1112300 -313.02306 -313.02306 2.3758254 8.6511504 -8.549285 7.0256108 -313.02306 0 1112400 -313.02306 -313.02306 0.37409711 0.057547377 0.36981281 0.69493113 -313.02306 0 1112500 -313.02306 -313.02306 0.87586713 0.87076674 0.50773974 1.2490949 -313.02306 0 1112600 -313.02306 -313.02306 0.001011433 -0.0029268945 0.0069055707 -0.00094437711 -313.02306 0 1112635 -313.02306 -313.02306 0.0042010324 -0.012963875 0.015413563 0.01015341 -313.02306 0 Loop time of 7.33592 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.022462619 -313.023061113 -313.023061113 Force two-norm initial, final = 0.557452 2.77672e-05 Force max component initial, final = 0.319875 1.86992e-05 Final line search alpha, max atom move = 1 1.86992e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5406 | 6.5406 | 6.5406 | 0.0 | 89.16 Neigh | 0.30417 | 0.30417 | 0.30417 | 0.0 | 4.15 Comm | 0.082895 | 0.082895 | 0.082895 | 0.0 | 1.13 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.01 Other | | 0.4072 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1112635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112635 -312.97019 -312.97019 106.02628 -295.13794 188.11793 425.09884 -312.97019 0 1112700 -312.9714 -312.9714 -29.004103 -40.517785 9.0905863 -55.58511 -312.9714 0 1112800 -312.97146 -312.97146 3.4739779 5.4777198 -0.12914941 5.0733634 -312.97146 0 1112900 -312.97146 -312.97146 -1.299766 0.73803887 -3.1342911 -1.5030459 -312.97146 0 1113000 -312.97147 -312.97147 0.89917217 0.74459 1.068044 0.88488253 -312.97147 0 1113100 -312.97147 -312.97147 0.39295363 0.33213552 0.50922143 0.33750394 -312.97147 0 1113200 -312.97147 -312.97147 0.090219682 0.13407991 0.16142521 -0.024846076 -312.97147 0 1113300 -312.97147 -312.97147 0.071214305 -0.0018839845 0.11590285 0.099624047 -312.97147 0 1113400 -312.97147 -312.97147 -0.0091653761 -0.014875077 -0.0034115531 -0.0092094981 -312.97147 0 1113440 -312.97147 -312.97147 -0.00018329901 0.00028832777 7.7854906e-05 -0.00091607972 -312.97147 0 Loop time of 13.7184 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.970191245 -312.971467995 -312.971467995 Force two-norm initial, final = 0.679017 3.55278e-06 Force max component initial, final = 0.515844 1.11152e-06 Final line search alpha, max atom move = 1 1.11152e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 89.17 Neigh | 0.39692 | 0.39692 | 0.39692 | 0.0 | 2.89 Comm | 0.32898 | 0.32898 | 0.32898 | 0.0 | 2.40 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 0.01 Other | | 0.7577 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 1113440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113440 -312.9116 -312.9116 73.466713 -344.11278 160.07082 404.4421 -312.9116 0 1113500 -312.91297 -312.91297 -1.626697 0.0069312822 -3.8352531 -1.0517693 -312.91297 0 1113600 -312.91303 -312.91303 -3.3483974 1.2841916 -6.4651438 -4.86424 -312.91303 0 1113700 -312.91304 -312.91304 -0.35273561 -1.2650093 -3.2157925 3.422595 -312.91304 0 1113800 -312.91304 -312.91304 0.40795479 2.1018547 -0.27054103 -0.60744929 -312.91304 0 1113900 -312.91304 -312.91304 0.078991238 -0.22197216 -0.046510332 0.50545621 -312.91304 0 1114000 -312.91304 -312.91304 0.12464886 0.08634102 0.11981611 0.16778944 -312.91304 0 1114100 -312.91304 -312.91304 0.031757119 0.071296882 0.028787456 -0.0048129808 -312.91304 0 1114200 -312.91304 -312.91304 2.636469e-05 0.00013147527 -7.5032653e-05 2.2651456e-05 -312.91304 0 1114300 -312.91304 -312.91304 -2.6220757e-06 -1.5890261e-05 4.360117e-06 3.6639164e-06 -312.91304 0 1114348 -312.91304 -312.91304 5.7160736e-08 5.0520024e-08 5.0724472e-08 7.0237713e-08 -312.91304 0 Loop time of 15.4194 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.911598448 -312.913038117 -312.913038117 Force two-norm initial, final = 0.68625 1.49684e-10 Force max component initial, final = 0.490867 8.52335e-11 Final line search alpha, max atom move = 1 8.52335e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.759 | 13.759 | 13.759 | 0.0 | 89.23 Neigh | 0.31226 | 0.31226 | 0.31226 | 0.0 | 2.03 Comm | 0.36622 | 0.36622 | 0.36622 | 0.0 | 2.38 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.022128 | 0.022128 | 0.022128 | 0.0 | 0.14 Other | | 0.9591 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114348 -312.85259 -312.85259 73.659553 -308.76033 147.57511 382.16388 -312.85259 0 1114400 -312.85379 -312.85379 -4.3362587 9.2624802 -8.0792318 -14.192025 -312.85379 0 1114500 -312.85382 -312.85382 1.8971113 0.70299754 1.4937897 3.4945465 -312.85382 0 1114600 -312.85382 -312.85382 0.84125051 1.5455922 -0.15067635 1.1288357 -312.85382 0 1114700 -312.85382 -312.85382 0.18545797 0.36030511 0.21750748 -0.021438676 -312.85382 0 1114800 -312.85382 -312.85382 -0.0046168149 -0.0093924484 -0.0013045489 -0.0031534474 -312.85382 0 1114900 -312.85382 -312.85382 -0.0021548456 -0.0017358036 -0.0049809132 0.00025217995 -312.85382 0 1115000 -312.85382 -312.85382 6.7176164e-06 3.6218676e-05 -6.8193045e-05 5.2127218e-05 -312.85382 0 1115100 -312.85382 -312.85382 -2.4324734e-07 -4.174599e-07 -8.2786329e-07 5.1558117e-07 -312.85382 0 1115119 -312.85382 -312.85382 2.7346954e-08 -9.986151e-08 -1.73878e-07 3.5578037e-07 -312.85382 0 Loop time of 12.8911 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.852587812 -312.853823084 -312.853823084 Force two-norm initial, final = 0.637846 5.04845e-10 Force max component initial, final = 0.463894 4.31813e-10 Final line search alpha, max atom move = 1 4.31813e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.609 | 11.609 | 11.609 | 0.0 | 90.05 Neigh | 0.26972 | 0.26972 | 0.26972 | 0.0 | 2.09 Comm | 0.23883 | 0.23883 | 0.23883 | 0.0 | 1.85 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.01 Other | | 0.772 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 1115119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115119 -312.79773 -312.79773 162.4198 -172.28115 160.94488 498.59568 -312.79773 0 1115200 -312.79913 -312.79913 10.082517 14.419104 5.5043093 10.324137 -312.79913 0 1115300 -312.79918 -312.79918 0.23853736 -0.40424863 -0.13537097 1.2552317 -312.79918 0 1115400 -312.79918 -312.79918 -1.6413419 0.86349178 -2.1521209 -3.6353967 -312.79918 0 1115500 -312.79918 -312.79918 0.020716866 -0.037418874 0.076499194 0.023070279 -312.79918 0 1115600 -312.79918 -312.79918 0.0015133892 -0.00079971571 0.0036323412 0.0017075421 -312.79918 0 1115700 -312.79918 -312.79918 3.3685336e-06 -1.0827392e-05 1.5769694e-05 5.1632989e-06 -312.79918 0 1115800 -312.79918 -312.79918 2.7133286e-07 3.3074626e-07 4.2142954e-07 6.1822787e-08 -312.79918 0 1115886 -312.79918 -312.79918 1.3766631e-09 -4.5005175e-09 2.3620774e-08 -1.4990267e-08 -312.79918 0 Loop time of 13.0136 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.797733888 -312.799180977 -312.799180977 Force two-norm initial, final = 0.683841 5.45641e-11 Force max component initial, final = 0.605292 2.8679e-11 Final line search alpha, max atom move = 1 2.8679e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.678 | 11.678 | 11.678 | 0.0 | 89.74 Neigh | 0.45092 | 0.45092 | 0.45092 | 0.0 | 3.47 Comm | 0.29852 | 0.29852 | 0.29852 | 0.0 | 2.29 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.01 Other | | 0.5842 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 1115886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115886 -312.75277 -312.75277 28.866286 -302.80453 118.52827 270.87511 -312.75277 0 1115900 -312.75338 -312.75338 47.190296 45.231277 81.880358 14.459253 -312.75338 0 1116000 -312.7535 -312.7535 3.8333623 4.1801769 4.0135091 3.3064009 -312.7535 0 1116100 -312.7535 -312.7535 0.63063627 -0.29192962 3.0787993 -0.89496085 -312.7535 0 1116200 -312.7535 -312.7535 -0.43849569 -0.24247693 -1.9598531 0.88684298 -312.7535 0 1116300 -312.7535 -312.7535 0.00012954903 -0.11709177 0.073902359 0.043578062 -312.7535 0 1116400 -312.7535 -312.7535 0.024600299 -0.033592357 -0.074386707 0.18177996 -312.7535 0 1116438 -312.7535 -312.7535 -0.0029224475 -0.042929668 -0.009481707 0.043644032 -312.7535 0 Loop time of 9.38748 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.752769784 -312.753503706 -312.753503706 Force two-norm initial, final = 0.524948 8.08966e-05 Force max component initial, final = 0.367687 5.29893e-05 Final line search alpha, max atom move = 1 5.29893e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3612 | 8.3612 | 8.3612 | 0.0 | 89.07 Neigh | 0.2944 | 0.2944 | 0.2944 | 0.0 | 3.14 Comm | 0.26071 | 0.26071 | 0.26071 | 0.0 | 2.78 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.4698 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1116438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116438 -312.7192 -312.7192 40.567943 -226.36493 87.187044 260.88171 -312.7192 0 1116500 -312.71966 -312.71966 0.11400555 0.15751208 -0.06397197 0.24847652 -312.71966 0 1116600 -312.71968 -312.71968 -0.016565101 -0.72126056 -0.33364148 1.0052067 -312.71968 0 1116700 -312.71968 -312.71968 -0.097990028 -0.11631376 0.1314743 -0.30913062 -312.71968 0 1116800 -312.71968 -312.71968 -0.0012466227 -0.015723107 -0.03079628 0.042779519 -312.71968 0 1116900 -312.71968 -312.71968 -0.0023341347 1.3637897e-05 -0.00461617 -0.0023998718 -312.71968 0 1117000 -312.71968 -312.71968 -7.1438075e-07 1.0774622e-06 9.1104431e-07 -4.1316488e-06 -312.71968 0 1117035 -312.71968 -312.71968 1.455345e-06 1.8639423e-06 1.7031414e-06 7.9895153e-07 -312.71968 0 Loop time of 10.0748 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.71920074 -312.71967616 -312.71967616 Force two-norm initial, final = 0.440832 3.61185e-09 Force max component initial, final = 0.316803 2.26405e-09 Final line search alpha, max atom move = 1 2.26405e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0994 | 9.0994 | 9.0994 | 0.0 | 90.32 Neigh | 0.15394 | 0.15394 | 0.15394 | 0.0 | 1.53 Comm | 0.20518 | 0.20518 | 0.20518 | 0.0 | 2.04 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.21 Other | | 0.5944 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 1117035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117035 -312.6986 -312.6986 24.895126 -113.14253 51.722834 136.10508 -312.6986 0 1117100 -312.69876 -312.69876 -0.95222388 -7.4733008 0.98986496 3.6267642 -312.69876 0 1117200 -312.69876 -312.69876 0.17364274 1.1280797 -0.09692286 -0.51022861 -312.69876 0 1117300 -312.69876 -312.69876 -0.26804607 -0.41991728 0.45803348 -0.84225441 -312.69876 0 1117400 -312.69876 -312.69876 -0.024944128 0.04513798 0.021825281 -0.14179565 -312.69876 0 1117500 -312.69876 -312.69876 -0.004330932 -0.0028225961 -0.007141626 -0.0030285738 -312.69876 0 1117501 -312.69876 -312.69876 0.0049649967 0.026573399 0.01388547 -0.025563879 -312.69876 0 Loop time of 7.86719 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.698599063 -312.698764815 -312.698764815 Force two-norm initial, final = 0.229885 4.92233e-05 Force max component initial, final = 0.16529 3.22757e-05 Final line search alpha, max atom move = 1 3.22757e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1552 | 7.1552 | 7.1552 | 0.0 | 90.95 Neigh | 0.1813 | 0.1813 | 0.1813 | 0.0 | 2.30 Comm | 0.12011 | 0.12011 | 0.12011 | 0.0 | 1.53 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.4094 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117501 -312.69248 -312.69248 33.611889 35.097785 16.813906 48.923975 -312.69248 0 1117600 -312.69251 -312.69251 2.6949496 3.0785761 2.4239297 2.582343 -312.69251 0 1117700 -312.69251 -312.69251 2.3071619 1.7086145 1.9663723 3.246499 -312.69251 0 1117800 -312.69251 -312.69251 0.97998701 0.95398587 0.87930273 1.1066724 -312.69251 0 1117900 -312.69251 -312.69251 0.043711434 0.04147372 0.043080962 0.046579621 -312.69251 0 1118000 -312.69251 -312.69251 1.4673164e-06 7.3690919e-06 6.8192296e-06 -9.7863722e-06 -312.69251 0 1118078 -312.69251 -312.69251 6.941134e-08 3.2124587e-07 -7.386537e-07 6.2564186e-07 -312.69251 0 Loop time of 9.57132 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.692482779 -312.69251101 -312.69251101 Force two-norm initial, final = 0.0790188 1.2897e-09 Force max component initial, final = 0.0594172 8.97124e-10 Final line search alpha, max atom move = 1 8.97124e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.703 | 8.703 | 8.703 | 0.0 | 90.93 Neigh | 0.070057 | 0.070057 | 0.070057 | 0.0 | 0.73 Comm | 0.16926 | 0.16926 | 0.16926 | 0.0 | 1.77 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.22 Other | | 0.6074 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118078 -312.70148 -312.70148 -39.17574 -33.939173 -18.917523 -64.670525 -312.70148 0 1118100 -312.7015 -312.7015 -4.7557688 -14.435224 9.5969467 -9.4290293 -312.7015 0 1118200 -312.70151 -312.70151 -0.5952925 -1.1575291 -0.89139952 0.26305115 -312.70151 0 1118300 -312.70151 -312.70151 -0.022479303 0.97823532 -0.64772371 -0.39794952 -312.70151 0 1118400 -312.70151 -312.70151 0.31947017 0.21352068 0.60328785 0.14160197 -312.70151 0 1118500 -312.70151 -312.70151 0.0047320966 -0.0098456065 0.0032280029 0.020813894 -312.70151 0 1118567 -312.70151 -312.70151 -0.0029251997 -0.0034981095 -0.00072217467 -0.0045553148 -312.70151 0 Loop time of 8.11733 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.701475137 -312.701509785 -312.701509785 Force two-norm initial, final = 0.0944826 1.43255e-05 Force max component initial, final = 0.0785447 5.53246e-06 Final line search alpha, max atom move = 1 5.53246e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5036 | 7.5036 | 7.5036 | 0.0 | 92.44 Neigh | 0.065938 | 0.065938 | 0.065938 | 0.0 | 0.81 Comm | 0.14084 | 0.14084 | 0.14084 | 0.0 | 1.74 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.037661 | 0.037661 | 0.037661 | 0.0 | 0.46 Other | | 0.3691 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118567 -312.72586 -312.72586 -58.996598 68.665414 -61.762727 -183.89248 -312.72586 0 1118600 -312.72607 -312.72607 -4.5511595 -4.4203818 0.20631608 -9.4394127 -312.72607 0 1118700 -312.72609 -312.72609 -0.94026886 1.8659696 1.7347739 -6.42155 -312.72609 0 1118800 -312.72609 -312.72609 -0.061444238 -0.040269435 -0.2194968 0.075433518 -312.72609 0 1118900 -312.72609 -312.72609 -0.0035222686 -0.012038968 -0.0067269308 0.0081990929 -312.72609 0 1119000 -312.72609 -312.72609 -4.4214996e-06 -3.0599144e-06 -1.697541e-06 -8.5070435e-06 -312.72609 0 1119032 -312.72609 -312.72609 4.152755e-05 5.7879098e-05 5.9344802e-05 7.3587494e-06 -312.72609 0 Loop time of 7.95945 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 = -312.725860101 -312.726094344 -312.726094344 Force two-norm initial, final = 0.25616 1.01317e-07 Force max component initial, final = 0.223332 7.20692e-08 Final line search alpha, max atom move = 1 7.20692e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0132 | 7.0132 | 7.0132 | 0.0 | 88.11 Neigh | 0.21735 | 0.21735 | 0.21735 | 0.0 | 2.73 Comm | 0.17076 | 0.17076 | 0.17076 | 0.0 | 2.15 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.01 Other | | 0.557 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119032 -312.76378 -312.76378 -75.474791 139.70436 -95.812895 -270.31584 -312.76378 0 1119100 -312.76428 -312.76428 -2.2849677 -1.6426661 -2.8434237 -2.3688134 -312.76428 0 1119200 -312.7643 -312.7643 1.4988725 1.4936072 2.16815 0.83486015 -312.7643 0 1119300 -312.7643 -312.7643 -0.016893353 -0.11625954 -0.054019265 0.11959875 -312.7643 0 1119400 -312.7643 -312.7643 0.00035495925 -0.023161653 0.024370882 -0.00014435178 -312.7643 0 1119500 -312.7643 -312.7643 0.0021168246 0.0048337739 -0.00063906199 0.0021557619 -312.7643 0 1119590 -312.7643 -312.7643 2.4033677e-06 3.7197699e-05 9.5443571e-06 -3.9531953e-05 -312.7643 0 Loop time of 9.37841 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.763780612 -312.764295491 -312.764295491 Force two-norm initial, final = 0.396742 7.02236e-08 Force max component initial, final = 0.328262 4.80084e-08 Final line search alpha, max atom move = 1 4.80084e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6302 | 8.6302 | 8.6302 | 0.0 | 92.02 Neigh | 0.1644 | 0.1644 | 0.1644 | 0.0 | 1.75 Comm | 0.21098 | 0.21098 | 0.21098 | 0.0 | 2.25 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.3715 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119590 -312.81231 -312.81231 -60.46939 246.06742 -119.41768 -308.05791 -312.81231 0 1119600 -312.81289 -312.81289 121.51873 232.04106 77.034173 55.480957 -312.81289 0 1119700 -312.81308 -312.81308 -1.383139 -5.7602911 -0.86128427 2.4721583 -312.81308 0 1119800 -312.81309 -312.81309 -0.085636467 -0.30676107 -0.31932907 0.36918074 -312.81309 0 1119900 -312.81309 -312.81309 0.087550979 -0.3357518 0.11138566 0.48701908 -312.81309 0 1120000 -312.81309 -312.81309 -0.17462796 -0.13281207 -0.18568888 -0.20538293 -312.81309 0 1120087 -312.81309 -312.81309 -3.2004725e-05 0.0007159617 0.00056337632 -0.0013753522 -312.81309 0 Loop time of 8.40582 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.812307817 -312.813085979 -312.813085979 Force two-norm initial, final = 0.511698 3.35918e-06 Force max component initial, final = 0.374053 1.67015e-06 Final line search alpha, max atom move = 1 1.67015e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6366 | 7.6366 | 7.6366 | 0.0 | 90.85 Neigh | 0.1659 | 0.1659 | 0.1659 | 0.0 | 1.97 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 1.31 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.01 Other | | 0.4917 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120087 -312.86852 -312.86852 -95.924752 230.072 -155.85477 -361.99149 -312.86852 0 1120100 -312.86939 -312.86939 3.3565189 16.244314 15.593542 -21.768299 -312.86939 0 1120200 -312.8696 -312.8696 0.99574256 2.7272797 0.92341666 -0.66346871 -312.8696 0 1120300 -312.8696 -312.8696 -0.55060168 -0.82965921 -0.7695222 -0.052623624 -312.8696 0 1120400 -312.8696 -312.8696 -0.28344402 -0.55251579 -0.79349686 0.49568059 -312.8696 0 1120500 -312.8696 -312.8696 0.16659476 -0.28353443 0.40291621 0.3804025 -312.8696 0 1120600 -312.8696 -312.8696 0.011945462 0.010639076 0.011530041 0.013667268 -312.8696 0 1120700 -312.8696 -312.8696 0.0068129986 0.010740628 -0.0013976087 0.011095977 -312.8696 0 1120800 -312.8696 -312.8696 -1.87313e-06 -0.00080943224 0.001248265 -0.00044445217 -312.8696 0 1120900 -312.8696 -312.8696 2.0612342e-07 1.8958109e-07 2.1027594e-07 2.1851322e-07 -312.8696 0 1121000 -312.8696 -312.8696 5.2743434e-10 -2.6629373e-09 3.9130495e-09 3.3219084e-10 -312.8696 0 1121100 -312.8696 -312.8696 -5.4546042e-09 -1.3219883e-08 -3.4905093e-10 -2.7948785e-09 -312.8696 0 1121162 -312.8696 -312.8696 -1.8536371e-09 -1.7518848e-09 3.2336261e-09 -7.0426525e-09 -312.8696 0 Loop time of 17.9718 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.868516788 -312.869604426 -312.869604426 Force two-norm initial, final = 0.568654 9.83496e-12 Force max component initial, final = 0.439499 8.55122e-12 Final line search alpha, max atom move = 1 8.55122e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.35 | 16.35 | 16.35 | 0.0 | 90.98 Neigh | 0.26471 | 0.26471 | 0.26471 | 0.0 | 1.47 Comm | 0.38971 | 0.38971 | 0.38971 | 0.0 | 2.17 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0022061 | 0.0022061 | 0.0022061 | 0.0 | 0.01 Other | | 0.9647 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 1121162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121162 -312.92857 -312.92857 -99.933098 291.72502 -187.82809 -403.69623 -312.92857 0 1121200 -312.92979 -312.92979 26.703552 20.202175 29.569494 30.338988 -312.92979 0 1121300 -312.92988 -312.92988 -2.3190573 -1.0897088 -2.284503 -3.5829602 -312.92988 0 1121400 -312.92988 -312.92988 0.59719423 0.20938556 0.19511589 1.3870812 -312.92988 0 1121486 -312.92988 -312.92988 -0.0090156139 -0.013470291 -0.008347484 -0.0052290666 -312.92988 0 Loop time of 5.6961 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.928570955 -312.929884964 -312.929884964 Force two-norm initial, final = 0.660295 2.80417e-05 Force max component initial, final = 0.490063 1.63451e-05 Final line search alpha, max atom move = 1 1.63451e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8382 | 4.8382 | 4.8382 | 0.0 | 84.94 Neigh | 0.32674 | 0.32674 | 0.32674 | 0.0 | 5.74 Comm | 0.14385 | 0.14385 | 0.14385 | 0.0 | 2.53 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.01693 | 0.01693 | 0.01693 | 0.0 | 0.30 Other | | 0.3703 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 1121486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121486 -312.98684 -312.98684 -83.344481 328.28541 -192.89904 -385.41982 -312.98684 0 1121500 -312.98784 -312.98784 -87.240349 -58.107543 -30.257773 -173.35573 -312.98784 0 1121600 -312.98808 -312.98808 11.554148 14.879335 0.34731861 19.435791 -312.98808 0 1121700 -312.9881 -312.9881 -0.92711241 0.94713697 0.22602067 -3.9544949 -312.9881 0 1121800 -312.9881 -312.9881 -0.61530036 -1.5456271 0.56943243 -0.86970644 -312.9881 0 1121900 -312.9881 -312.9881 0.17010464 0.15726292 0.10019584 0.25285516 -312.9881 0 1122000 -312.9881 -312.9881 0.064014322 0.13270244 0.089185452 -0.029844922 -312.9881 0 1122100 -312.9881 -312.9881 0.0043925648 0.0044000607 0.0052696551 0.0035079786 -312.9881 0 1122200 -312.9881 -312.9881 -8.8175102e-06 0.00034457853 -0.0002644709 -0.00010656017 -312.9881 0 1122300 -312.9881 -312.9881 -9.2388963e-08 -9.7054671e-08 -5.5842319e-08 -1.242699e-07 -312.9881 0 1122400 -312.9881 -312.9881 2.6811831e-09 -6.9762001e-09 6.5911851e-09 8.4285642e-09 -312.9881 0 1122500 -312.9881 -312.9881 -6.2322554e-10 -1.5949699e-09 5.7479162e-11 -3.3218585e-10 -312.9881 0 1122512 -312.9881 -312.9881 -7.3041641e-10 -2.892137e-10 -8.5466144e-10 -1.0473741e-09 -312.9881 0 Loop time of 17.3683 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.986839719 -312.988097846 -312.988097846 Force two-norm initial, final = 0.670373 2.42306e-12 Force max component initial, final = 0.467808 1.27139e-12 Final line search alpha, max atom move = 1 1.27139e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.53 | 15.53 | 15.53 | 0.0 | 89.42 Neigh | 0.53442 | 0.53442 | 0.53442 | 0.0 | 3.08 Comm | 0.34939 | 0.34939 | 0.34939 | 0.0 | 2.01 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0020697 | 0.0020697 | 0.0020697 | 0.0 | 0.01 Other | | 0.9516 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 1122512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122512 -313.03712 -313.03712 -59.759936 326.29135 -200.24589 -305.32527 -313.03712 0 1122600 -313.03807 -313.03807 6.3663714 11.890628 1.7858795 5.4226065 -313.03807 0 1122700 -313.03808 -313.03808 1.9798082 1.8539887 2.0114718 2.0739642 -313.03808 0 1122800 -313.03808 -313.03808 1.4074624 1.139937 0.70873184 2.3737184 -313.03808 0 1122900 -313.03808 -313.03808 0.079932735 0.27949535 0.32269261 -0.36238976 -313.03808 0 1123000 -313.03808 -313.03808 -0.010259184 -0.032483198 -0.027924195 0.02962984 -313.03808 0 1123100 -313.03808 -313.03808 0.00042520871 0.0015887395 0.0020609033 -0.0023740166 -313.03808 0 1123131 -313.03808 -313.03808 0.0052385082 0.008358251 0.010441686 -0.0030844128 -313.03808 0 Loop time of 10.5827 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.037123786 -313.03807743 -313.03807743 Force two-norm initial, final = 0.604489 1.76306e-05 Force max component initial, final = 0.395977 1.26734e-05 Final line search alpha, max atom move = 1 1.26734e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5888 | 9.5888 | 9.5888 | 0.0 | 90.61 Neigh | 0.23986 | 0.23986 | 0.23986 | 0.0 | 2.27 Comm | 0.11396 | 0.11396 | 0.11396 | 0.0 | 1.08 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.01 Other | | 0.6386 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123131 -313.07275 -313.07275 -96.13096 249.30693 -220.44086 -317.25895 -313.07275 0 1123200 -313.07336 -313.07336 3.2946756 13.190306 16.089325 -19.395604 -313.07336 0 1123300 -313.0734 -313.0734 1.8611484 -0.90869444 1.8756471 4.6164924 -313.0734 0 1123400 -313.07341 -313.07341 -2.2644612 -1.4142113 -2.6385076 -2.7406647 -313.07341 0 1123500 -313.07341 -313.07341 -0.32002681 -0.42867077 0.098334399 -0.62974405 -313.07341 0 1123600 -313.07341 -313.07341 -0.10347294 -0.080382598 -0.080149336 -0.14988688 -313.07341 0 1123700 -313.07341 -313.07341 -0.11062616 -0.17157306 -0.065465249 -0.09484016 -313.07341 0 1123800 -313.07341 -313.07341 -0.0074140643 -0.04341947 0.0045364509 0.016640826 -313.07341 0 1123900 -313.07341 -313.07341 0.0053674851 0.0056893632 0.0060019244 0.0044111676 -313.07341 0 1123903 -313.07341 -313.07341 -0.0016426391 -0.001360927 -0.0014579048 -0.0021090855 -313.07341 0 Loop time of 13.2335 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.072753968 -313.073407837 -313.073407837 Force two-norm initial, final = 0.56418 3.65478e-06 Force max component initial, final = 0.384968 2.55939e-06 Final line search alpha, max atom move = 1 2.55939e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.658 | 11.658 | 11.658 | 0.0 | 88.10 Neigh | 0.56645 | 0.56645 | 0.56645 | 0.0 | 4.28 Comm | 0.24236 | 0.24236 | 0.24236 | 0.0 | 1.83 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.01 Other | | 0.7647 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 1123903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123903 -313.08631 -313.08631 -55.348727 222.46891 -207.6536 -180.86149 -313.08631 0 1124000 -313.08656 -313.08656 -3.272527 1.1542219 -5.6285321 -5.3432708 -313.08656 0 1124100 -313.08657 -313.08657 0.76656611 1.8394366 -1.3147919 1.7750536 -313.08657 0 1124200 -313.08657 -313.08657 -0.22296639 0.15831655 0.54993378 -1.3771495 -313.08657 0 1124300 -313.08657 -313.08657 -0.013794847 0.16850108 0.17306281 -0.38294843 -313.08657 0 1124400 -313.08657 -313.08657 0.12133356 0.090424662 0.18211031 0.09146569 -313.08657 0 1124500 -313.08657 -313.08657 -0.0056159541 -0.009712266 -0.0061717521 -0.0009638444 -313.08657 0 1124600 -313.08657 -313.08657 -0.0011727478 0.0073102782 0.00024347008 -0.011071992 -313.08657 0 1124637 -313.08657 -313.08657 6.9575557e-06 6.0529225e-05 -7.2415669e-06 -3.2414991e-05 -313.08657 0 Loop time of 12.3723 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.086313999 -313.086572571 -313.086572571 Force two-norm initial, final = 0.431352 1.13747e-06 Force max component initial, final = 0.269912 2.28948e-07 Final line search alpha, max atom move = 1 2.28948e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 91.65 Neigh | 0.20811 | 0.20811 | 0.20811 | 0.0 | 1.68 Comm | 0.22022 | 0.22022 | 0.22022 | 0.0 | 1.78 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 0.01 Other | | 0.6029 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 1124637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124637 -313.07357 -313.07357 43.2634 201.30786 -178.60533 107.08767 -313.07357 0 1124700 -313.07371 -313.07371 -5.7006738 -5.8589326 0.74978692 -11.992876 -313.07371 0 1124800 -313.07372 -313.07372 1.2904404 1.5714164 -0.89917276 3.1990777 -313.07372 0 1124900 -313.07372 -313.07372 0.5915111 0.73664733 -1.8674198 2.9053058 -313.07372 0 1125000 -313.07372 -313.07372 -0.26606525 -0.051920198 -0.52684604 -0.21942953 -313.07372 0 1125060 -313.07372 -313.07372 -0.026485794 -0.029177238 -0.02944349 -0.020836653 -313.07372 0 Loop time of 7.182 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.073567783 -313.073718275 -313.073718275 Force two-norm initial, final = 0.353316 6.90402e-05 Force max component initial, final = 0.24422 3.57287e-05 Final line search alpha, max atom move = 1 3.57287e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5565 | 6.5565 | 6.5565 | 0.0 | 91.29 Neigh | 0.16862 | 0.16862 | 0.16862 | 0.0 | 2.35 Comm | 0.1874 | 0.1874 | 0.1874 | 0.0 | 2.61 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.01 Other | | 0.2684 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 1125060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125060 -313.03195 -313.03195 78.522874 106.94955 -155.84587 284.46495 -313.03195 0 1125100 -313.03256 -313.03256 -5.6684108 -12.912449 0.33312914 -4.4259123 -313.03256 0 1125200 -313.03263 -313.03263 -5.6223816 -9.4176268 -6.4529065 -0.99661144 -313.03263 0 1125300 -313.03263 -313.03263 -2.8054312 -0.79668576 -3.0971014 -4.5225064 -313.03263 0 1125400 -313.03264 -313.03264 0.44399884 0.53662365 -0.098157576 0.89353046 -313.03264 0 1125500 -313.03264 -313.03264 -0.023042333 -0.03684881 -0.014695682 -0.017582507 -313.03264 0 1125600 -313.03264 -313.03264 -2.0532102e-06 -1.8544196e-05 1.2586659e-05 -2.0209416e-07 -313.03264 0 1125676 -313.03264 -313.03264 -2.1690234e-06 -1.6078123e-06 -2.1314652e-06 -2.7677928e-06 -313.03264 0 Loop time of 10.7332 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031952191 -313.032636032 -313.032636032 Force two-norm initial, final = 0.425284 8.45695e-09 Force max component initial, final = 0.345124 3.35782e-09 Final line search alpha, max atom move = 1 3.35782e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3205 | 9.3205 | 9.3205 | 0.0 | 86.84 Neigh | 0.37946 | 0.37946 | 0.37946 | 0.0 | 3.54 Comm | 0.31587 | 0.31587 | 0.31587 | 0.0 | 2.94 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.01 Other | | 0.7159 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 1125676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125676 -312.96346 -312.96346 112.30238 -20.536263 -134.32602 491.76942 -312.96346 0 1125700 -312.9649 -312.9649 14.777316 56.124591 -27.501546 15.708902 -312.9649 0 1125800 -312.9652 -312.9652 -6.8301992 -10.078949 2.6991107 -13.110759 -312.9652 0 1125900 -312.96522 -312.96522 1.4322819 4.5275126 0.58212902 -0.81279598 -312.96522 0 1126000 -312.96522 -312.96522 0.17168741 -0.082091578 -0.86867812 1.4658319 -312.96522 0 1126100 -312.96522 -312.96522 -0.12314594 -0.27953207 -0.10687908 0.016973337 -312.96522 0 1126200 -312.96522 -312.96522 -0.42552178 -0.2991257 -0.60066293 -0.37677671 -312.96522 0 1126300 -312.96522 -312.96522 -0.22907798 -0.2086578 -0.30998663 -0.16858951 -312.96522 0 1126400 -312.96522 -312.96522 -0.0036583188 -0.014458654 -0.0072535033 0.010737201 -312.96522 0 1126500 -312.96522 -312.96522 -0.027147305 0.030990978 -0.036636531 -0.075796364 -312.96522 0 1126600 -312.96522 -312.96522 0.0014001464 -0.00040711616 0.0012601987 0.0033473566 -312.96522 0 1126700 -312.96522 -312.96522 -1.1873161e-05 5.3371049e-05 -4.2643167e-05 -4.6347364e-05 -312.96522 0 1126800 -312.96522 -312.96522 -2.3372503e-08 9.8326614e-07 1.4473113e-06 -2.5006949e-06 -312.96522 0 1126900 -312.96522 -312.96522 -7.7380753e-11 9.7645251e-09 1.7196242e-09 -1.1716292e-08 -312.96522 0 1126969 -312.96522 -312.96522 -2.3714264e-09 -1.7376712e-09 -1.757254e-09 -3.619354e-09 -312.96522 0 Loop time of 21.9071 on 1 procs for 1293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.963463521 -312.965219207 -312.965219207 Force two-norm initial, final = 0.639051 7.25733e-12 Force max component initial, final = 0.59673 4.39127e-12 Final line search alpha, max atom move = 1 4.39127e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.945 | 19.945 | 19.945 | 0.0 | 91.04 Neigh | 0.56316 | 0.56316 | 0.56316 | 0.0 | 2.57 Comm | 0.44625 | 0.44625 | 0.44625 | 0.0 | 2.04 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0026016 | 0.0026016 | 0.0026016 | 0.0 | 0.01 Other | | 0.9494 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126969 -312.87309 -312.87309 181.21514 -57.081743 -81.589415 682.31658 -312.87309 0 1127000 -312.87585 -312.87585 17.408216 9.9899889 31.231871 11.002788 -312.87585 0 1127100 -312.87611 -312.87611 -9.6441622 -6.0066508 -12.223035 -10.702801 -312.87611 0 1127200 -312.87612 -312.87612 3.2630575 1.5131285 4.9932222 3.2828219 -312.87612 0 1127300 -312.87612 -312.87612 1.7471635 0.49090819 1.9277659 2.8228165 -312.87612 0 1127400 -312.87612 -312.87612 0.15629445 -0.085969358 0.24524382 0.30960888 -312.87612 0 1127500 -312.87612 -312.87612 0.0076169404 -0.10987498 0.18228073 -0.049554926 -312.87612 0 1127600 -312.87612 -312.87612 -0.062864755 0.086404731 -0.077828407 -0.19717059 -312.87612 0 1127700 -312.87612 -312.87612 0.00030627906 0.0073837858 0.0099794703 -0.016444419 -312.87612 0 1127701 -312.87612 -312.87612 2.5290115e-05 -0.00022187589 -0.00012862254 0.00042636878 -312.87612 0 Loop time of 12.7826 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.873085113 -312.876122942 -312.876122942 Force two-norm initial, final = 0.863402 4.26737e-06 Force max component initial, final = 0.828105 8.54912e-07 Final line search alpha, max atom move = 1 8.54912e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.056 | 11.056 | 11.056 | 0.0 | 86.49 Neigh | 0.68331 | 0.68331 | 0.68331 | 0.0 | 5.35 Comm | 0.20649 | 0.20649 | 0.20649 | 0.0 | 1.62 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.17 Other | | 0.8147 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 152 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 : 1127701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127701 -312.76775 -312.76775 161.42486 -154.6894 -76.852372 715.81634 -312.76775 0 1127800 -312.77149 -312.77149 -1.3597217 -6.0815429 8.7205379 -6.7181601 -312.77149 0 1127900 -312.77152 -312.77152 0.13954335 0.089140841 -0.61722992 0.94671914 -312.77152 0 1128000 -312.77152 -312.77152 -0.94501235 -1.5495148 -0.55112979 -0.73439247 -312.77152 0 1128100 -312.77152 -312.77152 0.10662711 0.0582785 0.15309197 0.10851085 -312.77152 0 1128200 -312.77152 -312.77152 -0.0036880209 -0.003850886 -0.00300233 -0.0042108468 -312.77152 0 1128300 -312.77152 -312.77152 2.1302298e-05 5.7285546e-05 0.00013115025 -0.0001245289 -312.77152 0 1128368 -312.77152 -312.77152 -1.0959253e-07 -2.1982651e-06 -1.4302865e-06 3.299774e-06 -312.77152 0 Loop time of 11.5501 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.767745617 -312.771521964 -312.771521964 Force two-norm initial, final = 0.927236 5.14444e-09 Force max component initial, final = 0.868983 4.00509e-09 Final line search alpha, max atom move = 1 4.00509e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.157 | 10.157 | 10.157 | 0.0 | 87.94 Neigh | 0.48675 | 0.48675 | 0.48675 | 0.0 | 4.21 Comm | 0.29108 | 0.29108 | 0.29108 | 0.0 | 2.52 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.01 Other | | 0.6135 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 115 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 : 1128368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128368 -312.65378 -312.65378 187.52492 -200.5413 -26.935903 790.05195 -312.65378 0 1128400 -312.65793 -312.65793 20.244735 50.535224 105.82178 -95.622798 -312.65793 0 1128500 -312.65826 -312.65826 -1.7756137 -0.212711 -4.367835 -0.74629499 -312.65826 0 1128600 -312.65827 -312.65827 -1.4800386 -0.79652107 -1.2379049 -2.4056899 -312.65827 0 1128700 -312.65827 -312.65827 -0.66211096 -0.46032279 -0.86058438 -0.66542572 -312.65827 0 1128800 -312.65827 -312.65827 -0.020432544 -0.0089368648 0.028964023 -0.08132479 -312.65827 0 1128900 -312.65827 -312.65827 -0.0011885544 -0.0012212342 -0.0015662547 -0.0007781744 -312.65827 0 1129000 -312.65827 -312.65827 3.0561694e-06 -4.3926616e-05 1.9226638e-05 3.3868487e-05 -312.65827 0 1129056 -312.65827 -312.65827 -3.0209154e-06 -5.6900532e-07 2.2782625e-06 -1.0772003e-05 -312.65827 0 Loop time of 11.9445 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.653780099 -312.658271183 -312.658271183 Force two-norm initial, final = 1.0264 1.38498e-08 Force max component initial, final = 0.959329 1.3078e-08 Final line search alpha, max atom move = 1 1.3078e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 88.16 Neigh | 0.63427 | 0.63427 | 0.63427 | 0.0 | 5.31 Comm | 0.30413 | 0.30413 | 0.30413 | 0.0 | 2.55 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.18 Other | | 0.4538 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 1129056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129056 -312.53815 -312.53815 151.73998 -285.86526 -40.639983 781.72519 -312.53815 0 1129100 -312.54235 -312.54235 -14.917555 58.762509 -45.818853 -57.69632 -312.54235 0 1129200 -312.54254 -312.54254 5.7231047 6.085736 4.40053 6.6830481 -312.54254 0 1129300 -312.54255 -312.54255 -0.032070096 -0.27257669 -0.15547717 0.33184357 -312.54255 0 1129400 -312.54255 -312.54255 0.016503263 -0.040403168 -0.0056748553 0.095587811 -312.54255 0 1129466 -312.54255 -312.54255 0.0089328419 0.0084530044 0.012632632 0.0057128895 -312.54255 0 Loop time of 7.03939 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.538145658 -312.542545768 -312.542545768 Force two-norm initial, final = 1.04803 2.93787e-05 Force max component initial, final = 0.9495 1.53466e-05 Final line search alpha, max atom move = 1 1.53466e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2201 | 6.2201 | 6.2201 | 0.0 | 88.36 Neigh | 0.25774 | 0.25774 | 0.25774 | 0.0 | 3.66 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 2.10 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.01 Other | | 0.4129 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 1129466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129466 -312.58172 -312.58172 -49.215219 8.2454229 102.93445 -258.82553 -312.58172 0 1129500 -312.58218 -312.58218 7.8730242 7.0158716 9.1438049 7.4593961 -312.58218 0 1129600 -312.58223 -312.58223 -1.8271088 -5.2155682 0.22998299 -0.49574114 -312.58223 0 1129700 -312.58223 -312.58223 -0.44916992 -0.18798723 -0.52425208 -0.63527044 -312.58223 0 1129800 -312.58223 -312.58223 0.026647434 0.033837946 -0.012555632 0.058659987 -312.58223 0 1129900 -312.58223 -312.58223 -0.00027962847 -0.00027024864 -0.00017094738 -0.00039768938 -312.58223 0 1130000 -312.58223 -312.58223 -2.1619235e-07 -4.3983637e-07 -8.0571995e-07 5.9697928e-07 -312.58223 0 1130090 -312.58223 -312.58223 8.2690713e-09 3.7772519e-09 1.5707283e-08 5.3226791e-09 -312.58223 0 Loop time of 10.479 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.581720444 -312.582232703 -312.582232703 Force two-norm initial, final = 0.350456 2.3357e-11 Force max component initial, final = 0.31445 1.908e-11 Final line search alpha, max atom move = 1 1.908e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4228 | 9.4228 | 9.4228 | 0.0 | 89.92 Neigh | 0.17573 | 0.17573 | 0.17573 | 0.0 | 1.68 Comm | 0.26799 | 0.26799 | 0.26799 | 0.0 | 2.56 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.01 Other | | 0.6111 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 42 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 : 1130090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130090 -312.46958 -312.46958 117.14625 -311.97192 -64.934971 728.34564 -312.46958 0 1130100 -312.47252 -312.47252 8.0920318 -11.421142 36.573296 -0.87605871 -312.47252 0 1130200 -312.47332 -312.47332 1.0440267 1.6633345 3.7999728 -2.3312274 -312.47332 0 1130300 -312.47333 -312.47333 1.0349296 2.1822269 1.3561332 -0.4335714 -312.47333 0 1130400 -312.47333 -312.47333 -0.22931573 0.12167176 0.96543528 -1.7750542 -312.47333 0 1130500 -312.47333 -312.47333 0.016034533 0.43563674 -0.28574783 -0.1017853 -312.47333 0 1130600 -312.47333 -312.47333 0.0087597811 0.063008849 -0.11038173 0.073652225 -312.47333 0 1130700 -312.47333 -312.47333 0.012425466 -0.011902467 0.02370233 0.025476536 -312.47333 0 1130800 -312.47333 -312.47333 -0.0033352432 -0.0028910478 -0.0042909696 -0.0028237123 -312.47333 0 1130900 -312.47333 -312.47333 1.6830504e-06 1.5314074e-06 2.0063241e-06 1.5114196e-06 -312.47333 0 1131000 -312.47333 -312.47333 3.4185564e-08 3.1349784e-08 4.1666548e-08 2.9540361e-08 -312.47333 0 1131099 -312.47333 -312.47333 -6.5066807e-09 -7.9814859e-09 -1.349817e-08 1.959614e-09 -312.47333 0 Loop time of 16.8752 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.469576072 -312.47333014 -312.47333014 Force two-norm initial, final = 0.997808 1.94848e-11 Force max component initial, final = 0.884803 1.64004e-11 Final line search alpha, max atom move = 1 1.64004e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.263 | 15.263 | 15.263 | 0.0 | 90.45 Neigh | 0.41979 | 0.41979 | 0.41979 | 0.0 | 2.49 Comm | 0.31021 | 0.31021 | 0.31021 | 0.0 | 1.84 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0020068 | 0.0020068 | 0.0020068 | 0.0 | 0.01 Other | | 0.8799 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 75 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 : 1131099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131099 -312.36854 -312.36854 162.20245 -240.78336 2.8706058 724.52009 -312.36854 0 1131100 -312.36883 -312.36883 -102.52681 -136.69719 -77.151057 -93.732188 -312.36883 0 1131200 -312.37222 -312.37222 -19.689541 -35.748915 -3.9098027 -19.409904 -312.37222 0 1131300 -312.37225 -312.37225 0.65513491 5.1481155 -3.5333761 0.35066526 -312.37225 0 1131400 -312.37226 -312.37226 -1.10798 -0.28191896 -0.68838635 -2.3536348 -312.37226 0 1131500 -312.37226 -312.37226 -0.015380673 -0.049090513 0.017167879 -0.014219386 -312.37226 0 1131600 -312.37226 -312.37226 -0.0027588637 -0.0068923498 0.00045949078 -0.0018437321 -312.37226 0 1131700 -312.37226 -312.37226 -2.5071301e-05 0.00012461971 4.7130385e-05 -0.00024696399 -312.37226 0 1131800 -312.37226 -312.37226 -1.925888e-06 -1.3719074e-05 -2.7912857e-06 1.0732696e-05 -312.37226 0 1131814 -312.37226 -312.37226 2.1855985e-06 2.2381431e-06 2.0571405e-06 2.2615121e-06 -312.37226 0 Loop time of 12.2981 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.368544052 -312.372256623 -312.372256623 Force two-norm initial, final = 0.957985 4.84808e-09 Force max component initial, final = 0.880327 2.74748e-09 Final line search alpha, max atom move = 1 2.74748e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.045 | 11.045 | 11.045 | 0.0 | 89.81 Neigh | 0.47304 | 0.47304 | 0.47304 | 0.0 | 3.85 Comm | 0.17756 | 0.17756 | 0.17756 | 0.0 | 1.44 Output | 0.016578 | 0.016578 | 0.016578 | 0.0 | 0.13 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.01 Other | | 0.5844 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1131814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131814 -312.281 -312.281 172.13799 -195.57739 39.018971 672.97239 -312.281 0 1131900 -312.28388 -312.28388 -12.499527 20.660262 -47.160027 -10.998817 -312.28388 0 1132000 -312.28389 -312.28389 0.26572235 1.4181294 0.2976329 -0.91859528 -312.28389 0 1132100 -312.28389 -312.28389 -0.18501943 -0.57316825 0.14625892 -0.12814897 -312.28389 0 1132200 -312.28389 -312.28389 0.27408983 0.52199989 0.11086118 0.18940842 -312.28389 0 1132300 -312.28389 -312.28389 0.053958066 0.084547266 0.043616543 0.033710389 -312.28389 0 1132400 -312.28389 -312.28389 0.07630503 -0.0074977379 0.14106355 0.095349276 -312.28389 0 1132500 -312.28389 -312.28389 0.038578141 0.018274712 0.084558059 0.012901653 -312.28389 0 1132600 -312.28389 -312.28389 1.1450355e-05 4.9913672e-05 -1.2765722e-05 -2.7968834e-06 -312.28389 0 1132668 -312.28389 -312.28389 3.4245028e-06 3.1919288e-06 3.4471396e-06 3.6344399e-06 -312.28389 0 Loop time of 14.2747 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.281003703 -312.283891845 -312.283891845 Force two-norm initial, final = 0.879377 7.84703e-09 Force max component initial, final = 0.817952 4.41707e-09 Final line search alpha, max atom move = 1 4.41707e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.697 | 12.697 | 12.697 | 0.0 | 88.95 Neigh | 0.5045 | 0.5045 | 0.5045 | 0.0 | 3.53 Comm | 0.30218 | 0.30218 | 0.30218 | 0.0 | 2.12 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.01 Other | | 0.7688 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 1132668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132668 -312.2087 -312.2087 165.25356 -158.83717 43.020855 611.57698 -312.2087 0 1132700 -312.21063 -312.21063 10.581234 25.69646 3.2648662 2.7823749 -312.21063 0 1132800 -312.21083 -312.21083 -1.2552712 3.0418484 -8.9133066 2.1056445 -312.21083 0 1132900 -312.21084 -312.21084 -2.5825615 -3.2213342 -5.5040863 0.97773607 -312.21084 0 1133000 -312.21084 -312.21084 1.0878013 0.37648897 1.5279696 1.3589453 -312.21084 0 1133100 -312.21084 -312.21084 -0.013030535 -0.017541958 0.17475281 -0.19630246 -312.21084 0 1133200 -312.21084 -312.21084 0.009916037 0.012321297 0.036812099 -0.019385285 -312.21084 0 1133286 -312.21084 -312.21084 -0.001938021 -0.0058136849 -0.0037095361 0.0037091581 -312.21084 0 Loop time of 10.8067 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.208702559 -312.210844681 -312.210844681 Force two-norm initial, final = 0.79101 1.6866e-05 Force max component initial, final = 0.743548 7.07094e-06 Final line search alpha, max atom move = 1 7.07094e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4931 | 9.4931 | 9.4931 | 0.0 | 87.84 Neigh | 0.58765 | 0.58765 | 0.58765 | 0.0 | 5.44 Comm | 0.12219 | 0.12219 | 0.12219 | 0.0 | 1.13 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.20 Other | | 0.582 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133286 -312.15327 -312.15327 89.151935 -138.68746 11.804097 394.33917 -312.15327 0 1133300 -312.15415 -312.15415 -17.18219 -44.703242 -4.4062089 -2.4371181 -312.15415 0 1133400 -312.15433 -312.15433 0.22002691 0.16050734 -0.44996642 0.94953982 -312.15433 0 1133500 -312.15433 -312.15433 -0.37425426 -0.27805422 -0.62274975 -0.22195882 -312.15433 0 1133600 -312.15433 -312.15433 -0.001917143 -0.00040428651 -0.0015175205 -0.003829622 -312.15433 0 1133669 -312.15433 -312.15433 -0.00048476582 -0.00050170863 -0.00053640479 -0.00041618404 -312.15433 0 Loop time of 6.49266 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.153267479 -312.154327956 -312.154327956 Force two-norm initial, final = 0.52582 2.19571e-06 Force max component initial, final = 0.479558 6.52394e-07 Final line search alpha, max atom move = 1 6.52394e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7013 | 5.7013 | 5.7013 | 0.0 | 87.81 Neigh | 0.33914 | 0.33914 | 0.33914 | 0.0 | 5.22 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 2.37 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.2974 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 1133669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133669 -312.11542 -312.11542 11.22291 -164.85574 -29.736443 228.26091 -312.11542 0 1133700 -312.11582 -312.11582 7.5647084 21.790454 -21.202341 22.106013 -312.11582 0 1133800 -312.11584 -312.11584 -4.4404314 -7.2671972 -8.406129 2.352032 -312.11584 0 1133900 -312.11584 -312.11584 0.031287429 0.44438629 0.026952668 -0.37747667 -312.11584 0 1134000 -312.11584 -312.11584 0.0016036841 0.099830109 0.076579751 -0.17159881 -312.11584 0 1134054 -312.11584 -312.11584 2.7183394e-05 0.0019647693 0.0028208149 -0.004704034 -312.11584 0 Loop time of 6.42464 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.115421654 -312.115841947 -312.115841947 Force two-norm initial, final = 0.354862 2.08482e-05 Force max component initial, final = 0.277631 5.72095e-06 Final line search alpha, max atom move = 1 5.72095e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6422 | 5.6422 | 5.6422 | 0.0 | 87.82 Neigh | 0.12683 | 0.12683 | 0.12683 | 0.0 | 1.97 Comm | 0.1775 | 0.1775 | 0.1775 | 0.0 | 2.76 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.021133 | 0.021133 | 0.021133 | 0.0 | 0.33 Other | | 0.4568 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134054 -312.09691 -312.09691 11.282665 -74.179036 3.6271227 104.39991 -312.09691 0 1134100 -312.09701 -312.09701 -2.0628967 -2.0686542 1.4323909 -5.5524268 -312.09701 0 1134200 -312.09702 -312.09702 1.0574103 0.64445624 1.1975201 1.3302545 -312.09702 0 1134300 -312.09702 -312.09702 -0.27549959 -0.36321343 0.0062956244 -0.46958095 -312.09702 0 1134400 -312.09702 -312.09702 -0.0017476095 -0.003588477 0.0039620123 -0.0056163637 -312.09702 0 1134500 -312.09702 -312.09702 -8.5848168e-07 -7.0369888e-07 -6.6203971e-07 -1.2097064e-06 -312.09702 0 1134551 -312.09702 -312.09702 -6.5863651e-08 -1.094791e-07 -3.2867418e-08 -5.5244438e-08 -312.09702 0 Loop time of 8.18573 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.09691486 -312.097016026 -312.097016026 Force two-norm initial, final = 0.162011 2.21781e-10 Force max component initial, final = 0.126985 1.33173e-10 Final line search alpha, max atom move = 1 1.33173e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3977 | 7.3977 | 7.3977 | 0.0 | 90.37 Neigh | 0.12998 | 0.12998 | 0.12998 | 0.0 | 1.59 Comm | 0.16961 | 0.16961 | 0.16961 | 0.0 | 2.07 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.01 Other | | 0.4873 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 1134551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134551 -312.09702 -312.09702 -26.539746 -43.012049 -2.7328378 -33.87435 -312.09702 0 1134600 -312.09704 -312.09704 -2.3861296 -1.9064451 -1.738113 -3.5138307 -312.09704 0 1134700 -312.09704 -312.09704 -1.1688215 -2.1630933 0.90796179 -2.2513331 -312.09704 0 1134800 -312.09704 -312.09704 -0.14519304 -0.61982826 -0.024903806 0.20915294 -312.09704 0 1134900 -312.09704 -312.09704 0.074360257 0.10304427 0.06874073 0.051295774 -312.09704 0 1135000 -312.09704 -312.09704 -2.081898e-05 -0.0014222211 0.0025452142 -0.00118545 -312.09704 0 1135042 -312.09704 -312.09704 -0.001610105 -0.00061416112 -0.0018721364 -0.0023440175 -312.09704 0 Loop time of 8.04038 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.097019035 -312.097044695 -312.097044695 Force two-norm initial, final = 0.0685867 3.73283e-06 Force max component initial, final = 0.0523183 2.85111e-06 Final line search alpha, max atom move = 1 2.85111e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4829 | 7.4829 | 7.4829 | 0.0 | 93.07 Neigh | 0.093668 | 0.093668 | 0.093668 | 0.0 | 1.16 Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 1.29 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.01 Other | | 0.359 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1135042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135042 -312.1161 -312.1161 -64.80867 -16.91491 -5.5615326 -171.94957 -312.1161 0 1135100 -312.11627 -312.11627 -0.80182615 -1.896416 -0.54394286 0.034880422 -312.11627 0 1135200 -312.11627 -312.11627 1.36734 1.0452282 2.7931468 0.26364512 -312.11627 0 1135300 -312.11627 -312.11627 0.086241376 0.13243871 0.090576086 0.035709335 -312.11627 0 1135400 -312.11627 -312.11627 -0.56802048 -1.293731 0.094453201 -0.50478367 -312.11627 0 1135500 -312.11627 -312.11627 -0.022994938 -0.012577451 -0.053457467 -0.0029498969 -312.11627 0 1135600 -312.11627 -312.11627 -5.7208953e-05 0.00012787597 -9.3590033e-05 -0.00020591279 -312.11627 0 1135700 -312.11627 -312.11627 1.5334521e-05 -2.8000254e-06 8.0208307e-06 4.0782759e-05 -312.11627 0 1135800 -312.11627 -312.11627 3.5163554e-08 1.6454656e-07 -1.8069672e-07 1.2164081e-07 -312.11627 0 1135843 -312.11627 -312.11627 2.1039196e-08 2.8550071e-08 2.21024e-08 1.2465118e-08 -312.11627 0 Loop time of 13.3364 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.116095767 -312.116271454 -312.116271454 Force two-norm initial, final = 0.216404 5.37053e-11 Force max component initial, final = 0.209145 3.47231e-11 Final line search alpha, max atom move = 1 3.47231e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.123 | 12.123 | 12.123 | 0.0 | 90.90 Neigh | 0.10786 | 0.10786 | 0.10786 | 0.0 | 0.81 Comm | 0.27273 | 0.27273 | 0.27273 | 0.0 | 2.05 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.01 Other | | 0.8305 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 1135843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135843 -312.15519 -312.15519 -65.04359 112.53109 24.768142 -332.43 -312.15519 0 1135900 -312.1558 -312.1558 -33.24726 -35.468485 -20.094181 -44.179115 -312.1558 0 1136000 -312.15586 -312.15586 1.3345863 4.7776832 -1.1172683 0.34334391 -312.15586 0 1136100 -312.15587 -312.15587 1.1435791 2.6330052 -1.1319021 1.9296343 -312.15587 0 1136200 -312.15587 -312.15587 -0.0042758411 0.0031947578 0.0079029078 -0.023925189 -312.15587 0 1136267 -312.15587 -312.15587 0.001025147 0.0001158703 0.00082211709 0.0021374536 -312.15587 0 Loop time of 7.37235 on 1 procs for 424 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.155187769 -312.155866911 -312.155866911 Force two-norm initial, final = 0.437911 1.17809e-05 Force max component initial, final = 0.4043 2.59968e-06 Final line search alpha, max atom move = 1 2.59968e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2552 | 6.2552 | 6.2552 | 0.0 | 84.85 Neigh | 0.44434 | 0.44434 | 0.44434 | 0.0 | 6.03 Comm | 0.14206 | 0.14206 | 0.14206 | 0.0 | 1.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.01 Other | | 0.5297 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136267 -312.21304 -312.21304 -115.95695 133.20406 -17.243174 -463.83174 -312.21304 0 1136300 -312.21413 -312.21413 9.1212735 7.5740458 17.526167 2.2636075 -312.21413 0 1136400 -312.21429 -312.21429 4.9872567 28.830478 -12.751727 -1.1169814 -312.21429 0 1136500 -312.21431 -312.21431 4.5807858 6.4300025 5.0689028 2.2434521 -312.21431 0 1136600 -312.21431 -312.21431 -1.9090054 -1.4270563 -2.0207358 -2.279224 -312.21431 0 1136700 -312.21431 -312.21431 0.051733255 0.13192921 -0.53421347 0.55748403 -312.21431 0 1136800 -312.21431 -312.21431 0.031230526 0.039087486 -0.025631816 0.080235909 -312.21431 0 1136900 -312.21431 -312.21431 0.02390871 0.033111801 -0.0048213275 0.043435656 -312.21431 0 1137000 -312.21431 -312.21431 0.00096651826 0.0046734761 0.003501573 -0.0052754943 -312.21431 0 1137100 -312.21431 -312.21431 6.0398724e-08 -1.3470887e-07 3.3420331e-07 -1.8298266e-08 -312.21431 0 1137200 -312.21431 -312.21431 4.6135055e-08 6.8040545e-08 -8.3124539e-08 1.5348916e-07 -312.21431 0 1137202 -312.21431 -312.21431 7.4922111e-08 2.6423333e-07 1.7385231e-08 -5.6852228e-08 -312.21431 0 Loop time of 16.0099 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.21304439 -312.214309364 -312.214309364 Force two-norm initial, final = 0.602812 3.37692e-10 Force max component initial, final = 0.564014 3.21192e-10 Final line search alpha, max atom move = 1 3.21192e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.226 | 14.226 | 14.226 | 0.0 | 88.86 Neigh | 0.63123 | 0.63123 | 0.63123 | 0.0 | 3.94 Comm | 0.3264 | 0.3264 | 0.3264 | 0.0 | 2.04 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.01 Other | | 0.8244 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 1137202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137202 -312.2885 -312.2885 -111.4098 181.10062 -10.873069 -504.45694 -312.2885 0 1137300 -312.29028 -312.29028 -3.5182957 -4.2993079 -2.7424313 -3.5131481 -312.29028 0 1137400 -312.2903 -312.2903 -0.9942298 -1.030822 -1.8798244 -0.072042965 -312.2903 0 1137500 -312.2903 -312.2903 0.042451694 0.057427957 0.049013946 0.020913179 -312.2903 0 1137600 -312.2903 -312.2903 -0.00033858171 -0.0015630476 -0.003784225 0.0043315275 -312.2903 0 1137630 -312.2903 -312.2903 0.0002507159 -0.000708824 -0.0011515113 0.002612483 -312.2903 0 Loop time of 7.59213 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.288504407 -312.290303893 -312.290303893 Force two-norm initial, final = 0.673446 3.91822e-06 Force max component initial, final = 0.61326 3.1762e-06 Final line search alpha, max atom move = 1 3.1762e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3445 | 6.3445 | 6.3445 | 0.0 | 83.57 Neigh | 0.54871 | 0.54871 | 0.54871 | 0.0 | 7.23 Comm | 0.22842 | 0.22842 | 0.22842 | 0.0 | 3.01 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.01 Other | | 0.4695 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137630 -312.37773 -312.37773 -87.08785 281.08564 13.878012 -556.2272 -312.37773 0 1137700 -312.38006 -312.38006 25.570306 14.07582 19.02767 43.607429 -312.38006 0 1137800 -312.3801 -312.3801 1.0854602 0.80994836 -1.824129 4.2705612 -312.3801 0 1137900 -312.3801 -312.3801 -0.11788806 0.036199034 -0.111924 -0.27793921 -312.3801 0 1138000 -312.3801 -312.3801 0.30204824 0.26864587 0.31143695 0.32606188 -312.3801 0 1138100 -312.3801 -312.3801 0.008408661 0.0066221746 0.0055882418 0.013015567 -312.3801 0 1138200 -312.3801 -312.3801 0.00011774224 0.00018023853 0.00011823986 5.4748325e-05 -312.3801 0 1138300 -312.3801 -312.3801 1.7800269e-06 2.7419539e-06 2.8166602e-06 -2.185333e-07 -312.3801 0 1138400 -312.3801 -312.3801 2.0981829e-08 3.4661252e-08 3.183771e-08 -3.5534752e-09 -312.3801 0 1138500 -312.3801 -312.3801 -4.2202757e-10 6.2028571e-09 1.0855549e-09 -8.5544947e-09 -312.3801 0 1138575 -312.3801 -312.3801 -1.013972e-09 -6.3671568e-09 -4.9874162e-11 3.375115e-09 -312.3801 0 Loop time of 15.9544 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.377728937 -312.380101972 -312.380101972 Force two-norm initial, final = 0.782769 1.12178e-11 Force max component initial, final = 0.676066 7.73599e-12 Final line search alpha, max atom move = 1 7.73599e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.486 | 14.486 | 14.486 | 0.0 | 90.80 Neigh | 0.26799 | 0.26799 | 0.26799 | 0.0 | 1.68 Comm | 0.30649 | 0.30649 | 0.30649 | 0.0 | 1.92 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.018209 | 0.018209 | 0.018209 | 0.0 | 0.11 Other | | 0.875 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 59 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 : 1138575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138575 -312.47785 -312.47785 -85.889313 310.88305 48.483485 -617.03447 -312.47785 0 1138600 -312.48051 -312.48051 -14.301129 -85.418864 -66.108861 108.62434 -312.48051 0 1138700 -312.48086 -312.48086 -4.2930311 -7.6788601 1.78249 -6.9827232 -312.48086 0 1138800 -312.48087 -312.48087 3.4702697 1.4218706 3.5890609 5.3998776 -312.48087 0 1138900 -312.48088 -312.48088 -0.91763666 -1.2596173 -0.82244424 -0.67084845 -312.48088 0 1139000 -312.48088 -312.48088 0.12106953 0.41242572 0.13850534 -0.18772246 -312.48088 0 1139089 -312.48088 -312.48088 -0.0016296494 0.018306789 0.0058718284 -0.029067566 -312.48088 0 Loop time of 9.04014 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.477848514 -312.480875132 -312.480875132 Force two-norm initial, final = 0.869713 5.71641e-05 Force max component initial, final = 0.74985 3.53305e-05 Final line search alpha, max atom move = 1 3.53305e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9104 | 7.9104 | 7.9104 | 0.0 | 87.50 Neigh | 0.46049 | 0.46049 | 0.46049 | 0.0 | 5.09 Comm | 0.17229 | 0.17229 | 0.17229 | 0.0 | 1.91 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.01 Other | | 0.4957 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 1139089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139089 -312.5854 -312.5854 -93.554621 318.53851 55.372136 -654.57451 -312.5854 0 1139100 -312.58807 -312.58807 77.109375 10.099016 119.50147 101.72764 -312.58807 0 1139200 -312.58884 -312.58884 3.0512095 4.2852492 2.6309313 2.237448 -312.58884 0 1139300 -312.58885 -312.58885 4.4777378 7.6095054 -0.33091819 6.1546262 -312.58885 0 1139400 -312.58886 -312.58886 -0.39498101 -0.65559012 0.16429289 -0.69364581 -312.58886 0 1139500 -312.58886 -312.58886 0.024084739 -0.018228899 -0.10542696 0.19591008 -312.58886 0 1139600 -312.58886 -312.58886 0.00055115088 0.0012946004 0.00033804927 2.0802949e-05 -312.58886 0 1139692 -312.58886 -312.58886 -3.5851405e-05 -0.00017689892 -0.00052874366 0.00059808837 -312.58886 0 Loop time of 10.379 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.585402243 -312.58885526 -312.58885526 Force two-norm initial, final = 0.917316 9.98447e-07 Force max component initial, final = 0.79531 7.26841e-07 Final line search alpha, max atom move = 1 7.26841e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1821 | 9.1821 | 9.1821 | 0.0 | 88.47 Neigh | 0.40754 | 0.40754 | 0.40754 | 0.0 | 3.93 Comm | 0.21664 | 0.21664 | 0.21664 | 0.0 | 2.09 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.01 Other | | 0.5713 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1139692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139692 -312.69427 -312.69427 -133.1365 270.78566 20.338099 -690.53325 -312.69427 0 1139700 -312.69679 -312.69679 27.384766 133.7497 19.571693 -71.167091 -312.69679 0 1139800 -312.69803 -312.69803 -3.5850407 0.56685794 11.671837 -22.993818 -312.69803 0 1139900 -312.69805 -312.69805 3.9871117 0.43202425 5.7766621 5.7526487 -312.69805 0 1140000 -312.69805 -312.69805 1.5720091 1.7362011 1.3799583 1.5998678 -312.69805 0 1140100 -312.69805 -312.69805 0.12310228 0.027110403 0.032989582 0.30920684 -312.69805 0 1140200 -312.69805 -312.69805 5.6396177e-05 8.4220278e-05 -0.00018188747 0.00026685572 -312.69805 0 1140299 -312.69805 -312.69805 -4.0524941e-06 -4.4795257e-06 -3.2749141e-06 -4.4030425e-06 -312.69805 0 Loop time of 10.5606 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.694268862 -312.698051769 -312.698051769 Force two-norm initial, final = 0.932983 2.81091e-08 Force max component initial, final = 0.838855 5.84119e-09 Final line search alpha, max atom move = 1 5.84119e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1061 | 9.1061 | 9.1061 | 0.0 | 86.23 Neigh | 0.56048 | 0.56048 | 0.56048 | 0.0 | 5.31 Comm | 0.40545 | 0.40545 | 0.40545 | 0.0 | 3.84 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.4871 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140299 -312.79887 -312.79887 -165.89533 197.86367 -6.337013 -689.21265 -312.79887 0 1140300 -312.79912 -312.79912 109.58828 149.1313 84.518452 95.115075 -312.79912 0 1140400 -312.80249 -312.80249 -3.0016161 14.380291 -18.546743 -4.838396 -312.80249 0 1140500 -312.80259 -312.80259 2.4538514 8.4798043 3.2517531 -4.3700034 -312.80259 0 1140600 -312.80259 -312.80259 -1.5429657 -4.0238839 -1.5717155 0.96670238 -312.80259 0 1140700 -312.80259 -312.80259 0.090861048 0.12492042 0.22387925 -0.076216528 -312.80259 0 1140800 -312.80259 -312.80259 0.19545626 0.42264216 0.008514002 0.15521261 -312.80259 0 1140900 -312.80259 -312.80259 0.074412997 0.16932946 0.0043080746 0.049601458 -312.80259 0 1141000 -312.80259 -312.80259 0.016022847 0.10420677 -0.06166811 0.0055298793 -312.80259 0 1141100 -312.80259 -312.80259 -0.00043368953 -0.0075905639 -0.0013971687 0.007686664 -312.80259 0 1141200 -312.80259 -312.80259 -1.4556475e-06 2.0045972e-06 2.7611793e-06 -9.132719e-06 -312.80259 0 1141300 -312.80259 -312.80259 -4.0506364e-08 2.2538417e-07 -3.1758362e-07 -2.9319649e-08 -312.80259 0 1141371 -312.80259 -312.80259 6.8772304e-08 7.2085028e-08 -1.0011289e-07 2.3434477e-07 -312.80259 0 Loop time of 18.1608 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.798874355 -312.802593018 -312.802593018 Force two-norm initial, final = 0.902095 3.23192e-10 Force max component initial, final = 0.837066 2.84664e-10 Final line search alpha, max atom move = 1 2.84664e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.997 | 15.997 | 15.997 | 0.0 | 88.09 Neigh | 0.60795 | 0.60795 | 0.60795 | 0.0 | 3.35 Comm | 0.45849 | 0.45849 | 0.45849 | 0.0 | 2.52 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.12 Other | | 1.074 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 102 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 : 1141371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141371 -312.89353 -312.89353 -179.66721 132.29359 11.80279 -683.09801 -312.89353 0 1141400 -312.8965 -312.8965 -19.050526 -5.4164328 -76.207282 24.472136 -312.8965 0 1141500 -312.89692 -312.89692 -0.88756748 -3.825417 2.3820879 -1.2193733 -312.89692 0 1141600 -312.89692 -312.89692 0.99240868 1.6385758 1.5120671 -0.17341686 -312.89692 0 1141700 -312.89692 -312.89692 2.2049371 4.2337624 2.5248829 -0.14383408 -312.89692 0 1141800 -312.89692 -312.89692 0.39239158 0.36299394 0.048089844 0.76609095 -312.89692 0 1141900 -312.89692 -312.89692 0.042574199 0.025457614 0.084709007 0.017555975 -312.89692 0 1142000 -312.89693 -312.89693 0.09026679 0.087487107 0.103484 0.079829261 -312.89693 0 1142100 -312.89693 -312.89693 0.0013673019 0.083424379 0.062352096 -0.14167457 -312.89693 0 1142200 -312.89693 -312.89693 -0.0089929728 -0.011952494 -0.09302313 0.077996706 -312.89693 0 1142300 -312.89693 -312.89693 0.0011924376 0.011709772 0.021251454 -0.029383913 -312.89693 0 1142400 -312.89693 -312.89693 0.030116016 0.026985022 0.03923449 0.024128536 -312.89693 0 1142500 -312.89693 -312.89693 0.015719098 0.014146365 0.018585466 0.014425465 -312.89693 0 1142592 -312.89693 -312.89693 2.8760379e-07 1.3401027e-07 3.9114803e-07 3.3765306e-07 -312.89693 0 Loop time of 20.577 on 1 procs for 1221 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.893528787 -312.896925023 -312.896925023 Force two-norm initial, final = 0.872085 8.73915e-10 Force max component initial, final = 0.829426 4.74808e-10 Final line search alpha, max atom move = 1 4.74808e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 90.49 Neigh | 0.37612 | 0.37612 | 0.37612 | 0.0 | 1.83 Comm | 0.32213 | 0.32213 | 0.32213 | 0.0 | 1.57 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.022768 | 0.022768 | 0.022768 | 0.0 | 0.11 Other | | 1.235 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 1142592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142592 -312.97263 -312.97263 -107.2548 84.005803 72.371819 -478.14202 -312.97263 0 1142600 -312.974 -312.974 -19.497169 -163.83896 174.52521 -69.177755 -312.974 0 1142700 -312.97456 -312.97456 -0.39979734 0.4343736 -0.89499698 -0.73876864 -312.97456 0 1142800 -312.97456 -312.97456 0.18116856 0.97732877 -0.020619165 -0.41320393 -312.97456 0 1142900 -312.97456 -312.97456 0.19718631 0.69486829 0.23388078 -0.33719015 -312.97456 0 1143000 -312.97457 -312.97457 0.080980509 0.089596708 0.019508829 0.13383599 -312.97457 0 1143004 -312.97457 -312.97457 0.015591807 0.024982481 0.056446871 -0.03465393 -312.97457 0 Loop time of 7.17514 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -312.972627268 -312.97456501 -312.97456501 Force two-norm initial, final = 0.620124 0.000106549 Force max component initial, final = 0.58039 6.85051e-05 Final line search alpha, max atom move = 0.5 3.42525e-05 Iterations, force evaluations = 412 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4375 | 6.4375 | 6.4375 | 0.0 | 89.72 Neigh | 0.2768 | 0.2768 | 0.2768 | 0.0 | 3.86 Comm | 0.16025 | 0.16025 | 0.16025 | 0.0 | 2.23 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.01 Other | | 0.2995 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1143004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143004 -313.02767 -313.02767 -105.89227 4.2664762 108.48406 -430.42735 -313.02767 0 1143100 -313.02889 -313.02889 5.6292244 3.6750088 10.59732 2.615344 -313.02889 0 1143200 -313.0289 -313.0289 2.8917245 5.1816517 2.9279913 0.56553033 -313.0289 0 1143300 -313.02891 -313.02891 0.4042476 0.296754 0.350123 0.56586579 -313.02891 0 1143400 -313.02891 -313.02891 -0.022525838 0.040035882 -0.041583875 -0.066029521 -313.02891 0 1143500 -313.02891 -313.02891 0.090329964 0.017066325 0.13519937 0.1187242 -313.02891 0 1143600 -313.02891 -313.02891 -0.0003219946 -6.9457656e-05 -0.00087464013 -2.1886024e-05 -313.02891 0 1143700 -313.02891 -313.02891 1.6856447e-06 1.3778022e-05 -8.0451116e-07 -7.9165764e-06 -313.02891 0 1143800 -313.02891 -313.02891 9.8587759e-11 2.0195769e-09 3.5646729e-10 -2.0802809e-09 -313.02891 0 1143900 -313.02891 -313.02891 3.1746764e-09 1.3241458e-09 3.7893436e-09 4.4105399e-09 -313.02891 0 1143913 -313.02891 -313.02891 -1.60855e-08 -1.2993852e-08 -4.8948575e-09 -3.0367791e-08 -313.02891 0 Loop time of 15.3336 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.027672089 -313.028905747 -313.028905747 Force two-norm initial, final = 0.552994 4.07508e-11 Force max component initial, final = 0.522389 3.68607e-11 Final line search alpha, max atom move = 1 3.68607e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.685 | 13.685 | 13.685 | 0.0 | 89.25 Neigh | 0.43665 | 0.43665 | 0.43665 | 0.0 | 2.85 Comm | 0.29684 | 0.29684 | 0.29684 | 0.0 | 1.94 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.01 Other | | 0.9128 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 1143913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143913 -313.05472 -313.05472 -30.919276 -71.417121 138.90443 -160.24514 -313.05472 0 1144000 -313.05497 -313.05497 -3.1869434 -1.5575366 -3.5743451 -4.4289486 -313.05497 0 1144100 -313.05498 -313.05498 -0.10219219 0.5814978 -2.0135231 1.1254488 -313.05498 0 1144200 -313.05498 -313.05498 1.4601386 0.64097014 2.7649483 0.97449727 -313.05498 0 1144300 -313.05498 -313.05498 0.28148805 0.58938307 0.21746938 0.037611713 -313.05498 0 1144400 -313.05498 -313.05498 -0.0001261615 -0.0014950081 8.9394882e-05 0.0010271288 -313.05498 0 1144497 -313.05498 -313.05498 -8.7275057e-06 -9.9306906e-06 -9.7520393e-06 -6.4997871e-06 -313.05498 0 Loop time of 9.94607 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.054719413 -313.05497642 -313.05497642 Force two-norm initial, final = 0.278506 2.78629e-08 Force max component initial, final = 0.194452 1.20508e-08 Final line search alpha, max atom move = 1 1.20508e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7979 | 8.7979 | 8.7979 | 0.0 | 88.46 Neigh | 0.2755 | 0.2755 | 0.2755 | 0.0 | 2.77 Comm | 0.23787 | 0.23787 | 0.23787 | 0.0 | 2.39 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.01 Other | | 0.6334 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1144497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144497 -313.05241 -313.05241 -35.733065 -176.22771 155.96731 -86.938805 -313.05241 0 1144500 -313.05244 -313.05244 -2.5007256 4.3321836 2.2513015 -14.085662 -313.05244 0 1144600 -313.05247 -313.05247 -1.3959832 -3.2348758 -1.6990591 0.74598542 -313.05247 0 1144700 -313.05247 -313.05247 -0.38343543 -0.91728622 0.57955179 -0.81257186 -313.05247 0 1144800 -313.05247 -313.05247 -0.0051232594 -0.18592417 -0.9964029 1.1669573 -313.05247 0 1144900 -313.05247 -313.05247 0.14375822 0.25845633 -0.053208209 0.22602655 -313.05247 0 1145000 -313.05247 -313.05247 0.0045149242 0.0047972578 0.0066027621 0.0021447526 -313.05247 0 1145100 -313.05247 -313.05247 5.9670533e-05 2.846866e-05 -0.00033643023 0.00048697317 -313.05247 0 1145200 -313.05247 -313.05247 3.1954064e-07 9.2160068e-07 4.8080168e-07 -4.4378044e-07 -313.05247 0 1145300 -313.05247 -313.05247 5.7458045e-08 7.5614053e-08 4.8726386e-08 4.8033696e-08 -313.05247 0 1145338 -313.05247 -313.05247 -9.6936852e-09 -6.7902634e-09 -1.2837495e-08 -9.4532975e-09 -313.05247 0 Loop time of 14.0511 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.052407615 -313.05247042 -313.05247042 Force two-norm initial, final = 0.304792 2.8585e-11 Force max component initial, final = 0.213837 1.55738e-11 Final line search alpha, max atom move = 1 1.55738e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.933 | 12.933 | 12.933 | 0.0 | 92.04 Neigh | 0.049978 | 0.049978 | 0.049978 | 0.0 | 0.36 Comm | 0.3467 | 0.3467 | 0.3467 | 0.0 | 2.47 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.01 Other | | 0.7195 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145338 -313.02378 -313.02378 37.222212 -241.33152 181.79056 171.2076 -313.02378 0 1145400 -313.02408 -313.02408 -1.489547 -2.4477188 -1.481431 -0.53949125 -313.02408 0 1145500 -313.02409 -313.02409 -0.99810518 -0.94679934 -1.5426274 -0.50488879 -313.02409 0 1145600 -313.02409 -313.02409 -0.13481178 0.32601236 -0.43737381 -0.29307388 -313.02409 0 1145700 -313.02409 -313.02409 -0.20065686 -0.112764 -0.28350873 -0.20569785 -313.02409 0 1145800 -313.02409 -313.02409 -0.0003494809 0.0039260326 -0.0049926063 1.8130959e-05 -313.02409 0 1145900 -313.02409 -313.02409 -0.00023687839 0.00073365199 0.0018755375 -0.0033198247 -313.02409 0 1146000 -313.02409 -313.02409 -0.00027267561 -0.00037895972 -0.0005551326 0.00011606549 -313.02409 0 1146100 -313.02409 -313.02409 -7.4681412e-08 8.2954434e-07 5.1375563e-07 -1.5673442e-06 -313.02409 0 1146200 -313.02409 -313.02409 -7.5128504e-09 -1.516046e-08 -3.2015007e-09 -4.1765901e-09 -313.02409 0 1146287 -313.02409 -313.02409 1.8316104e-09 7.769554e-09 3.3757464e-09 -5.6504693e-09 -313.02409 0 Loop time of 15.8 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.023783425 -313.024086467 -313.024086467 Force two-norm initial, final = 0.425789 1.42341e-11 Force max component initial, final = 0.292821 9.43011e-12 Final line search alpha, max atom move = 1 9.43011e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.249 | 14.249 | 14.249 | 0.0 | 90.18 Neigh | 0.21015 | 0.21015 | 0.21015 | 0.0 | 1.33 Comm | 0.20337 | 0.20337 | 0.20337 | 0.0 | 1.29 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.01 Other | | 1.135 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1146287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146287 -312.97505 -312.97505 75.62581 -240.89901 232.50534 235.2711 -312.97505 0 1146300 -312.97568 -312.97568 -16.497551 -5.0364865 20.885618 -65.341785 -312.97568 0 1146400 -312.9761 -312.9761 -0.26853925 -7.3347937 8.3232789 -1.794103 -312.9761 0 1146500 -312.97613 -312.97613 -0.22955524 -0.36469247 1.7927247 -2.116698 -312.97613 0 1146600 -312.97613 -312.97613 -0.13880363 -0.1528239 0.061762388 -0.32534937 -312.97613 0 1146700 -312.97613 -312.97613 -0.066006281 -0.12870954 -0.097248193 0.027938893 -312.97613 0 1146800 -312.97613 -312.97613 0.003666455 -0.025792015 0.073983705 -0.037192325 -312.97613 0 1146900 -312.97613 -312.97613 0.0009270043 0.056122938 0.043239978 -0.096581903 -312.97613 0 1147000 -312.97613 -312.97613 0.00057916322 0.0073777534 0.0065744976 -0.012214761 -312.97613 0 1147100 -312.97613 -312.97613 -8.1902334e-06 3.8481151e-05 -6.9119147e-06 -5.6139936e-05 -312.97613 0 1147178 -312.97613 -312.97613 -5.8485208e-07 -5.6192157e-07 -4.9439996e-07 -6.9823471e-07 -312.97613 0 Loop time of 15.0725 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.975052913 -312.976131263 -312.976131263 Force two-norm initial, final = 0.508203 3.66535e-09 Force max component initial, final = 0.292312 9.0236e-10 Final line search alpha, max atom move = 1 9.0236e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.607 | 13.607 | 13.607 | 0.0 | 90.28 Neigh | 0.45303 | 0.45303 | 0.45303 | 0.0 | 3.01 Comm | 0.29693 | 0.29693 | 0.29693 | 0.0 | 1.97 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 0.01 Other | | 0.7135 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1147178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147178 -312.91534 -312.91534 102.07214 -320.90629 220.41693 406.70577 -312.91534 0 1147200 -312.91653 -312.91653 -14.168526 -21.458852 -16.778464 -4.2682611 -312.91653 0 1147300 -312.91667 -312.91667 -0.3259426 -0.9087897 -0.56794726 0.49890915 -312.91667 0 1147400 -312.91667 -312.91667 0.1260905 0.200128 0.29718063 -0.11903712 -312.91667 0 1147500 -312.91667 -312.91667 -0.64206378 -0.91443779 -0.66706256 -0.34469099 -312.91667 0 1147600 -312.91667 -312.91667 -0.0012659271 -0.72023379 0.20183313 0.51460287 -312.91667 0 1147700 -312.91667 -312.91667 -0.021763297 -0.020068221 -0.025089995 -0.020131677 -312.91667 0 1147800 -312.91667 -312.91667 0.0093429695 0.010018001 0.0088979381 0.0091129694 -312.91667 0 1147900 -312.91667 -312.91667 5.2024102e-06 3.0283571e-06 7.443669e-06 5.1352044e-06 -312.91667 0 1147925 -312.91667 -312.91667 2.6620678e-06 -7.1092805e-06 -5.7215782e-06 2.0817062e-05 -312.91667 0 Loop time of 12.6654 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.915342936 -312.916673209 -312.916673209 Force two-norm initial, final = 0.697068 2.82228e-08 Force max component initial, final = 0.493601 2.52621e-08 Final line search alpha, max atom move = 1 2.52621e-08 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.418 | 11.418 | 11.418 | 0.0 | 90.15 Neigh | 0.30573 | 0.30573 | 0.30573 | 0.0 | 2.41 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 1.14 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.01 Other | | 0.7944 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147925 -312.85004 -312.85004 95.506973 -347.96137 123.46179 511.02049 -312.85004 0 1148000 -312.85183 -312.85183 -4.6247325 0.97804536 -15.312473 0.46023035 -312.85183 0 1148100 -312.85187 -312.85187 1.039749 0.38557308 1.4055945 1.3280794 -312.85187 0 1148200 -312.85188 -312.85188 -1.1641349 -1.3067521 -2.5542548 0.36860205 -312.85188 0 1148300 -312.85188 -312.85188 0.2013519 0.0022933158 -0.079782754 0.68154514 -312.85188 0 1148400 -312.85188 -312.85188 0.014757099 0.049638988 -0.034722998 0.029355308 -312.85188 0 1148500 -312.85188 -312.85188 -0.0013703126 -0.001001151 -0.00073248399 -0.0023773027 -312.85188 0 1148600 -312.85188 -312.85188 4.1623815e-06 5.3326079e-06 5.0975148e-06 2.0570218e-06 -312.85188 0 1148700 -312.85188 -312.85188 3.3946745e-09 1.5319367e-08 1.7942334e-08 -2.3077677e-08 -312.85188 0 1148763 -312.85188 -312.85188 1.5341467e-09 6.0323473e-11 5.1264675e-09 -5.8435098e-10 -312.85188 0 Loop time of 14.3845 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.850038122 -312.851876878 -312.851876878 Force two-norm initial, final = 0.780194 6.68472e-12 Force max component initial, final = 0.620292 6.2228e-12 Final line search alpha, max atom move = 1 6.2228e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.799 | 12.799 | 12.799 | 0.0 | 88.98 Neigh | 0.46802 | 0.46802 | 0.46802 | 0.0 | 3.25 Comm | 0.3564 | 0.3564 | 0.3564 | 0.0 | 2.48 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.01 Other | | 0.7592 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 1148763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148763 -312.78599 -312.78599 81.133446 -298.80446 123.52944 418.67535 -312.78599 0 1148800 -312.78729 -312.78729 33.348582 66.511731 6.554493 26.979521 -312.78729 0 1148900 -312.7874 -312.7874 0.031880149 2.4990817 0.42432582 -2.827767 -312.7874 0 1149000 -312.7874 -312.7874 -0.49835488 0.52968536 -0.78420668 -1.2405433 -312.7874 0 1149100 -312.7874 -312.7874 -0.23285832 -0.19615187 -0.30631004 -0.19611304 -312.7874 0 1149200 -312.7874 -312.7874 0.018698067 -0.0056777829 0.020788065 0.040983919 -312.7874 0 1149300 -312.7874 -312.7874 0.0019470853 0.0021396024 -0.0012421941 0.0049438477 -312.7874 0 1149400 -312.7874 -312.7874 0.000210918 -0.00023996521 0.00018299439 0.00068972481 -312.7874 0 1149402 -312.7874 -312.7874 0.0052277952 0.0097462195 0.0031897469 0.0027474194 -312.7874 0 Loop time of 10.9044 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.785985099 -312.78740352 -312.78740352 Force two-norm initial, final = 0.659453 1.3002e-05 Force max component initial, final = 0.50829 1.18368e-05 Final line search alpha, max atom move = 1 1.18368e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7688 | 9.7688 | 9.7688 | 0.0 | 89.59 Neigh | 0.29504 | 0.29504 | 0.29504 | 0.0 | 2.71 Comm | 0.1729 | 0.1729 | 0.1729 | 0.0 | 1.59 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.042135 | 0.042135 | 0.042135 | 0.0 | 0.39 Other | | 0.6253 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 71 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 : 1149402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149402 -312.72763 -312.72763 140.53618 -182.11521 109.18999 494.53374 -312.72763 0 1149500 -312.72909 -312.72909 4.2466761 6.6190567 5.1064236 1.0145481 -312.72909 0 1149600 -312.72911 -312.72911 -0.011138238 2.0153421 0.25009407 -2.2988508 -312.72911 0 1149700 -312.72911 -312.72911 -0.016739233 0.23062425 0.27257777 -0.55341971 -312.72911 0 1149800 -312.72911 -312.72911 0.070018838 0.063649238 0.18903367 -0.042626395 -312.72911 0 1149900 -312.72911 -312.72911 0.0086278172 0.016456843 0.005878186 0.0035484227 -312.72911 0 1150000 -312.72911 -312.72911 0.0034805779 0.0068973996 0.0068357407 -0.0032914066 -312.72911 0 1150100 -312.72911 -312.72911 9.1255862e-05 0.00012994279 0.00014008964 3.7351532e-06 -312.72911 0 1150126 -312.72911 -312.72911 5.8848719e-07 6.553609e-06 6.0863126e-06 -1.087446e-05 -312.72911 0 Loop time of 12.35 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.727628757 -312.729111092 -312.729111092 Force two-norm initial, final = 0.669311 7.51785e-08 Force max component initial, final = 0.600458 1.58142e-08 Final line search alpha, max atom move = 1 1.58142e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 88.73 Neigh | 0.29153 | 0.29153 | 0.29153 | 0.0 | 2.36 Comm | 0.26321 | 0.26321 | 0.26321 | 0.0 | 2.13 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.01 Other | | 0.8352 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 1150126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150126 -312.68016 -312.68016 45.845837 -288.61513 102.33589 323.81675 -312.68016 0 1150200 -312.68103 -312.68103 4.9840813 8.8640517 -7.2420277 13.33022 -312.68103 0 1150300 -312.68107 -312.68107 0.5347776 0.33159041 0.085649225 1.1870932 -312.68107 0 1150400 -312.68107 -312.68107 -0.45590582 -1.1422325 -0.90579987 0.68031495 -312.68107 0 1150500 -312.68107 -312.68107 0.28299703 0.30313712 0.87185205 -0.32599807 -312.68107 0 1150600 -312.68107 -312.68107 -0.022800172 -0.034168795 -0.021567267 -0.012664455 -312.68107 0 1150626 -312.68107 -312.68107 -0.00092337578 -0.013384716 0.020394505 -0.0097799165 -312.68107 0 Loop time of 8.55812 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.680160666 -312.681071936 -312.681071936 Force two-norm initial, final = 0.552953 4.98481e-05 Force max component initial, final = 0.393255 2.4768e-05 Final line search alpha, max atom move = 1 2.4768e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3749 | 7.3749 | 7.3749 | 0.0 | 86.17 Neigh | 0.35655 | 0.35655 | 0.35655 | 0.0 | 4.17 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 1.31 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.7135 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150626 -312.64532 -312.64532 15.803185 -229.9374 73.31263 204.03433 -312.64532 0 1150700 -312.64572 -312.64572 -1.0312301 -1.158388 -3.8008703 1.865568 -312.64572 0 1150800 -312.64573 -312.64573 -0.57552027 -1.1988433 0.023908266 -0.55162577 -312.64573 0 1150900 -312.64573 -312.64573 0.1399234 0.3142798 0.47379265 -0.36830224 -312.64573 0 1151000 -312.64573 -312.64573 -0.0043507049 0.046766729 -0.038324988 -0.021493855 -312.64573 0 1151100 -312.64573 -312.64573 -2.1019008e-05 -0.0003313626 0.00063767264 -0.00036936707 -312.64573 0 1151176 -312.64573 -312.64573 -6.9444555e-07 1.1196167e-06 -2.1869588e-06 -1.0159946e-06 -312.64573 0 Loop time of 9.31449 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.645318108 -312.645726644 -312.645726644 Force two-norm initial, final = 0.392841 3.37632e-09 Force max component initial, final = 0.279276 2.65607e-09 Final line search alpha, max atom move = 1 2.65607e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3427 | 8.3427 | 8.3427 | 0.0 | 89.57 Neigh | 0.2207 | 0.2207 | 0.2207 | 0.0 | 2.37 Comm | 0.18645 | 0.18645 | 0.18645 | 0.0 | 2.00 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.021456 | 0.021456 | 0.021456 | 0.0 | 0.23 Other | | 0.543 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 1151176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151176 -312.62399 -312.62399 25.837483 -108.41874 44.01024 141.92095 -312.62399 0 1151200 -312.62415 -312.62415 -1.0386439 -1.7577439 0.060285826 -1.4184736 -312.62415 0 1151300 -312.62417 -312.62417 0.1923917 -2.4897093 2.6651382 0.40174624 -312.62417 0 1151400 -312.62417 -312.62417 -0.26889213 -0.44543846 0.39251149 -0.75374942 -312.62417 0 1151500 -312.62417 -312.62417 -0.45448149 0.15654045 -0.7618826 -0.75810234 -312.62417 0 1151600 -312.62417 -312.62417 0.012691168 0.095805477 0.082969309 -0.14070128 -312.62417 0 1151700 -312.62417 -312.62417 -0.090479329 -0.042686703 -0.047787195 -0.18096409 -312.62417 0 1151800 -312.62417 -312.62417 -0.093957858 -0.032297405 -0.03934575 -0.21023042 -312.62417 0 1151900 -312.62417 -312.62417 0.0074096987 -0.043178559 -0.0015434526 0.066951108 -312.62417 0 1152000 -312.62417 -312.62417 0.001074244 0.0067595239 0.0012038475 -0.0047406393 -312.62417 0 1152012 -312.62417 -312.62417 0.00034891703 -0.00032368559 -0.00014355855 0.0015139952 -312.62417 0 Loop time of 13.9584 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.623990988 -312.624165796 -312.624165796 Force two-norm initial, final = 0.229773 3.3678e-06 Force max component initial, final = 0.172379 1.83884e-06 Final line search alpha, max atom move = 1 1.83884e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 90.95 Neigh | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.84 Comm | 0.33572 | 0.33572 | 0.33572 | 0.0 | 2.41 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.017984 | 0.017984 | 0.017984 | 0.0 | 0.13 Other | | 0.7929 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152012 -312.61802 -312.61802 33.345711 36.84982 13.834672 49.352641 -312.61802 0 1152100 -312.61805 -312.61805 -1.6761368 -1.6581693 -1.1123893 -2.2578517 -312.61805 0 1152200 -312.61805 -312.61805 -1.2477829 -0.99831027 -0.52905983 -2.2159786 -312.61805 0 1152300 -312.61805 -312.61805 -0.91372229 -0.89168236 -0.97894401 -0.87054049 -312.61805 0 1152400 -312.61805 -312.61805 0.031562179 0.10809063 0.065685586 -0.079089676 -312.61805 0 1152500 -312.61805 -312.61805 0.0096462539 -0.011930925 -0.072317223 0.11318691 -312.61805 0 1152600 -312.61805 -312.61805 -0.00094641133 0.0043299462 0.02529839 -0.03246757 -312.61805 0 1152700 -312.61805 -312.61805 -0.0061121894 -0.0064919382 -0.010224724 -0.0016199065 -312.61805 0 1152800 -312.61805 -312.61805 3.219569e-06 -1.6146693e-05 2.9626398e-05 -3.8209974e-06 -312.61805 0 1152832 -312.61805 -312.61805 4.1358037e-08 -2.4153235e-07 -2.7465253e-08 3.9307171e-07 -312.61805 0 Loop time of 13.5118 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.61802229 -312.618050891 -312.618050891 Force two-norm initial, final = 0.0797897 6.52072e-10 Force max component initial, final = 0.0599468 4.77462e-10 Final line search alpha, max atom move = 1 4.77462e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.433 | 12.433 | 12.433 | 0.0 | 92.02 Neigh | 0.049523 | 0.049523 | 0.049523 | 0.0 | 0.37 Comm | 0.27974 | 0.27974 | 0.27974 | 0.0 | 2.07 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.01 Other | | 0.7473 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1152832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152832 -312.62759 -312.62759 -66.768239 -74.933817 -24.820633 -100.55027 -312.62759 0 1152900 -312.62765 -312.62765 -1.6006568 -4.998738 -5.4228594 5.619627 -312.62765 0 1153000 -312.62766 -312.62766 -0.30007012 2.1891624 -0.77720841 -2.3121644 -312.62766 0 1153100 -312.62766 -312.62766 1.2969827 0.40880563 2.0173241 1.4648183 -312.62766 0 1153200 -312.62766 -312.62766 0.044025085 -0.045461059 0.47835781 -0.3008215 -312.62766 0 1153300 -312.62766 -312.62766 0.029806129 0.15735693 0.16060154 -0.22854007 -312.62766 0 1153400 -312.62766 -312.62766 0.0028397184 0.01398564 0.0064113658 -0.01187785 -312.62766 0 1153500 -312.62766 -312.62766 0.010121963 0.016575696 0.009205572 0.0045846211 -312.62766 0 1153600 -312.62766 -312.62766 1.6849798e-06 -1.9536993e-05 2.2041597e-05 2.5503355e-06 -312.62766 0 1153680 -312.62766 -312.62766 -4.1368826e-08 -4.5681522e-08 -2.0117187e-08 -5.8307768e-08 -312.62766 0 Loop time of 14.1296 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.627586201 -312.627658412 -312.627658412 Force two-norm initial, final = 0.157889 1.24187e-10 Force max component initial, final = 0.12214 7.08243e-11 Final line search alpha, max atom move = 1 7.08243e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.742 | 12.742 | 12.742 | 0.0 | 90.18 Neigh | 0.2824 | 0.2824 | 0.2824 | 0.0 | 2.00 Comm | 0.23581 | 0.23581 | 0.23581 | 0.0 | 1.67 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.01 Other | | 0.8669 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1153680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153680 -312.65334 -312.65334 -33.918991 109.14273 -47.714251 -163.18545 -312.65334 0 1153700 -312.65351 -312.65351 8.7105651 31.484026 -11.236103 5.8837727 -312.65351 0 1153800 -312.65354 -312.65354 0.92957711 -0.75749829 2.6964748 0.84975482 -312.65354 0 1153900 -312.65354 -312.65354 0.17481279 0.26803312 0.44128291 -0.18487767 -312.65354 0 1154000 -312.65354 -312.65354 -0.61063022 -0.46057871 -0.6171242 -0.75418775 -312.65354 0 1154083 -312.65354 -312.65354 -0.022061134 -0.021896726 -0.020394472 -0.023892204 -312.65354 0 Loop time of 6.76087 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.653335149 -312.653540532 -312.653540532 Force two-norm initial, final = 0.251726 6.47083e-05 Force max component initial, final = 0.198206 2.90208e-05 Final line search alpha, max atom move = 1 2.90208e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0971 | 6.0971 | 6.0971 | 0.0 | 90.18 Neigh | 0.1424 | 0.1424 | 0.1424 | 0.0 | 2.11 Comm | 0.084105 | 0.084105 | 0.084105 | 0.0 | 1.24 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.01 Other | | 0.4363 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 1154083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154083 -312.69327 -312.69327 -78.362308 135.47485 -84.609012 -285.95276 -312.69327 0 1154100 -312.69374 -312.69374 2.2127234 14.432956 -13.613882 5.8190958 -312.69374 0 1154200 -312.69383 -312.69383 -1.9824765 5.9704482 -10.643746 -1.2741322 -312.69383 0 1154300 -312.69384 -312.69384 -0.56680149 -2.2834749 -0.070443984 0.65351438 -312.69384 0 1154400 -312.69384 -312.69384 0.29314332 1.1556591 0.035483261 -0.31171243 -312.69384 0 1154500 -312.69384 -312.69384 0.28381037 0.1064184 0.40954771 0.335465 -312.69384 0 1154600 -312.69384 -312.69384 -7.4484536e-06 -2.9528505e-05 -1.5706488e-05 2.2889633e-05 -312.69384 0 1154700 -312.69384 -312.69384 -3.8722883e-08 2.302826e-06 -1.4095415e-06 -1.0094531e-06 -312.69384 0 1154705 -312.69384 -312.69384 -1.719234e-08 3.2895913e-08 1.0565024e-07 -1.9012317e-07 -312.69384 0 Loop time of 10.6226 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.693272623 -312.693838958 -312.693838958 Force two-norm initial, final = 0.407955 4.55428e-10 Force max component initial, final = 0.347301 2.30923e-10 Final line search alpha, max atom move = 1 2.30923e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6 | 9.6 | 9.6 | 0.0 | 90.37 Neigh | 0.35688 | 0.35688 | 0.35688 | 0.0 | 3.36 Comm | 0.22936 | 0.22936 | 0.22936 | 0.0 | 2.16 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.01 Other | | 0.4349 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 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 : 1154705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154705 -312.74458 -312.74458 -64.124261 240.5105 -104.05964 -328.82364 -312.74458 0 1154800 -312.74544 -312.74544 -1.0240983 2.2823581 -3.88214 -1.4725131 -312.74544 0 1154900 -312.74545 -312.74545 0.83788925 0.30396198 1.3067567 0.90294909 -312.74545 0 1155000 -312.74545 -312.74545 -0.27610125 -0.59164912 0.40089263 -0.63754726 -312.74545 0 1155100 -312.74545 -312.74545 0.036633349 0.04817565 0.059770561 0.0019538367 -312.74545 0 1155200 -312.74545 -312.74545 0.0075262851 0.028570361 -0.0072222228 0.0012307171 -312.74545 0 1155300 -312.74545 -312.74545 0.0034042719 0.0035042414 0.0080526518 -0.0013440776 -312.74545 0 1155371 -312.74545 -312.74545 -0.0028550726 -0.0030877022 -0.0054805707 3.0551968e-06 -312.74545 0 Loop time of 11.362 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.744576204 -312.745449163 -312.745449163 Force two-norm initial, final = 0.523295 1.07991e-05 Force max component initial, final = 0.399322 6.65546e-06 Final line search alpha, max atom move = 1 6.65546e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 90.58 Neigh | 0.27685 | 0.27685 | 0.27685 | 0.0 | 2.44 Comm | 0.20282 | 0.20282 | 0.20282 | 0.0 | 1.79 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.01 Other | | 0.5895 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 1155371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155371 -312.80478 -312.80478 -87.814033 254.48627 -132.44046 -385.48791 -312.80478 0 1155400 -312.80587 -312.80587 -36.555652 -101.26201 -81.234619 72.829676 -312.80587 0 1155500 -312.80599 -312.80599 -0.72970026 5.3787253 -7.1249745 -0.44285168 -312.80599 0 1155600 -312.80599 -312.80599 1.3636123 -2.3724245 3.7444424 2.718819 -312.80599 0 1155700 -312.80599 -312.80599 0.017101117 0.24347863 0.14061715 -0.33279243 -312.80599 0 1155800 -312.80599 -312.80599 -2.3352701e-05 -9.2805028e-05 -1.5552145e-05 3.829907e-05 -312.80599 0 1155833 -312.80599 -312.80599 0.00062662332 0.0012084132 0.00041979734 0.00025165945 -312.80599 0 Loop time of 8.08224 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.804782362 -312.805994091 -312.805994091 Force two-norm initial, final = 0.598998 1.59133e-06 Force max component initial, final = 0.468079 1.46678e-06 Final line search alpha, max atom move = 1 1.46678e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0551 | 7.0551 | 7.0551 | 0.0 | 87.29 Neigh | 0.39896 | 0.39896 | 0.39896 | 0.0 | 4.94 Comm | 0.22964 | 0.22964 | 0.22964 | 0.0 | 2.84 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.3974 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155833 -312.86941 -312.86941 -105.36889 285.19264 -164.43002 -436.86929 -312.86941 0 1155900 -312.87087 -312.87087 -5.7899845 -3.7766998 -8.9728262 -4.6204275 -312.87087 0 1156000 -312.87091 -312.87091 -1.436422 -3.1615578 0.10214583 -1.2498541 -312.87091 0 1156100 -312.87091 -312.87091 -0.75451552 -0.17116161 -1.4775582 -0.61482674 -312.87091 0 1156200 -312.87091 -312.87091 0.24706208 1.253697 -0.67573815 0.16322739 -312.87091 0 1156300 -312.87091 -312.87091 0.24436548 0.17477766 0.5498884 0.0084303746 -312.87091 0 1156400 -312.87091 -312.87091 0.015855527 0.016960481 0.031570538 -0.00096443657 -312.87091 0 1156500 -312.87091 -312.87091 0.017543365 0.04567171 -0.036363989 0.043322373 -312.87091 0 1156600 -312.87091 -312.87091 0.00056030792 0.0036507316 0.0043202981 -0.0062901059 -312.87091 0 1156700 -312.87091 -312.87091 1.4712027e-05 1.3469864e-05 1.2383921e-05 1.8282296e-05 -312.87091 0 1156787 -312.87091 -312.87091 9.1917868e-08 -1.0399863e-07 4.8707048e-07 -1.0731825e-07 -312.87091 0 Loop time of 16.0365 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.869405677 -312.870914875 -312.870914875 Force two-norm initial, final = 0.6802 6.40008e-10 Force max component initial, final = 0.530397 5.91348e-10 Final line search alpha, max atom move = 1 5.91348e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.648 | 14.648 | 14.648 | 0.0 | 91.34 Neigh | 0.41177 | 0.41177 | 0.41177 | 0.0 | 2.57 Comm | 0.29397 | 0.29397 | 0.29397 | 0.0 | 1.83 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.13 Modify | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.01 Other | | 0.6601 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 52 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 : 1156787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156787 -312.93395 -312.93395 -77.593215 341.36224 -151.48315 -422.65874 -312.93395 0 1156800 -312.93511 -312.93511 20.75025 43.052769 3.5968007 15.60118 -312.93511 0 1156900 -312.93541 -312.93541 -0.68024424 0.33250989 0.20189678 -2.5751394 -312.93541 0 1157000 -312.93541 -312.93541 -1.4929293 -1.8974785 -0.38656972 -2.1947396 -312.93541 0 1157100 -312.93541 -312.93541 1.3837892 1.7828833 0.51387929 1.8546051 -312.93541 0 1157200 -312.93541 -312.93541 0.045809747 0.2042427 -0.04497089 -0.021842573 -312.93541 0 1157300 -312.93541 -312.93541 0.00073671844 0.00049149342 0.00049343745 0.0012252245 -312.93541 0 1157400 -312.93541 -312.93541 -4.0567681e-05 -5.4799605e-05 -4.2757932e-05 -2.4145507e-05 -312.93541 0 1157500 -312.93541 -312.93541 -9.541021e-09 -8.7619147e-07 -7.7347112e-07 1.6210395e-06 -312.93541 0 1157600 -312.93541 -312.93541 4.7563052e-08 3.1943077e-08 4.3775624e-08 6.6970454e-08 -312.93541 0 1157631 -312.93541 -312.93541 -3.7894244e-08 -5.7130782e-08 -3.0180276e-08 -2.6371675e-08 -312.93541 0 Loop time of 14.149 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.933949827 -312.935414458 -312.935414458 Force two-norm initial, final = 0.699429 8.51085e-11 Force max component initial, final = 0.513063 6.93199e-11 Final line search alpha, max atom move = 1 6.93199e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.724 | 12.724 | 12.724 | 0.0 | 89.93 Neigh | 0.37478 | 0.37478 | 0.37478 | 0.0 | 2.65 Comm | 0.30056 | 0.30056 | 0.30056 | 0.0 | 2.12 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.01 Other | | 0.7477 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157631 -312.99199 -312.99199 -69.321539 325.66536 -178.62393 -355.00605 -312.99199 0 1157700 -312.9931 -312.9931 -5.3780417 -12.156821 -4.2099552 0.23265091 -312.9931 0 1157800 -312.99313 -312.99313 -0.69941516 -3.1851767 5.2792372 -4.1923059 -312.99313 0 1157900 -312.99314 -312.99314 -0.86903637 -2.260522 0.61159882 -0.95818593 -312.99314 0 1158000 -312.99314 -312.99314 -0.08770271 -0.093412816 -0.12270321 -0.046992102 -312.99314 0 1158100 -312.99314 -312.99314 -0.00095021912 0.098407219 0.014283965 -0.11554184 -312.99314 0 1158200 -312.99314 -312.99314 0.07072517 0.030323434 0.061720127 0.12013195 -312.99314 0 1158300 -312.99314 -312.99314 -0.080279024 -0.20578678 -0.082742264 0.047691968 -312.99314 0 1158400 -312.99314 -312.99314 -0.019324602 -0.010809368 -0.021406846 -0.025757594 -312.99314 0 1158500 -312.99314 -312.99314 -1.5865502e-05 -2.6703865e-05 -3.4518899e-05 1.3626258e-05 -312.99314 0 1158560 -312.99314 -312.99314 -8.4386048e-07 -1.9021547e-06 1.752993e-06 -2.3824197e-06 -312.99314 0 Loop time of 15.977 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.991991029 -312.993139315 -312.993139315 Force two-norm initial, final = 0.636627 1.65409e-08 Force max component initial, final = 0.430889 3.58734e-09 Final line search alpha, max atom move = 1 3.58734e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.145 | 14.145 | 14.145 | 0.0 | 88.54 Neigh | 0.64267 | 0.64267 | 0.64267 | 0.0 | 4.02 Comm | 0.32991 | 0.32991 | 0.32991 | 0.0 | 2.06 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 0.01 Other | | 0.8568 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158560 -313.0363 -313.0363 -119.68966 214.15967 -196.27663 -376.95202 -313.0363 0 1158600 -313.03713 -313.03713 5.5611174 2.1595439 -0.693921 15.217729 -313.03713 0 1158700 -313.03723 -313.03723 3.314347 2.9176418 4.6382834 2.3871159 -313.03723 0 1158800 -313.03723 -313.03723 0.58990046 -0.69431966 1.6281074 0.83591361 -313.03723 0 1158900 -313.03723 -313.03723 -0.62110036 -2.069219 2.6203767 -2.4144589 -313.03723 0 1159000 -313.03723 -313.03723 -0.025132761 -0.10074817 -0.036892693 0.062242581 -313.03723 0 1159092 -313.03723 -313.03723 0.0076632148 0.0096267064 0.0063989611 0.006963977 -313.03723 0 Loop time of 9.21769 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.036304285 -313.03722915 -313.03722915 Force two-norm initial, final = 0.587037 1.78546e-05 Force max component initial, final = 0.457478 1.16783e-05 Final line search alpha, max atom move = 1 1.16783e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1392 | 8.1392 | 8.1392 | 0.0 | 88.30 Neigh | 0.39487 | 0.39487 | 0.39487 | 0.0 | 4.28 Comm | 0.20458 | 0.20458 | 0.20458 | 0.0 | 2.22 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.23 Other | | 0.4574 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 1159092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159092 -313.06062 -313.06062 -1.0160001 272.81261 -159.91936 -115.94125 -313.06062 0 1159100 -313.06081 -313.06081 24.064625 79.353303 -8.0716616 0.91223288 -313.06081 0 1159200 -313.06088 -313.06088 3.8374244 4.9601721 -0.95156368 7.5036648 -313.06088 0 1159300 -313.06089 -313.06089 -3.0970727 -4.2207061 -2.8548287 -2.2156832 -313.06089 0 1159400 -313.06089 -313.06089 -0.4199385 0.13746135 0.3413909 -1.7386678 -313.06089 0 1159500 -313.06089 -313.06089 -0.027155558 -0.40887684 0.43889676 -0.11148659 -313.06089 0 1159600 -313.06089 -313.06089 -0.27442395 -0.1570908 -0.23566759 -0.43051347 -313.06089 0 1159700 -313.06089 -313.06089 -0.075661069 0.029648686 0.0046286602 -0.26126055 -313.06089 0 1159800 -313.06089 -313.06089 -0.1580448 -0.10521629 -0.21458383 -0.15433427 -313.06089 0 1159812 -313.06089 -313.06089 0.026398521 0.02520939 0.0256075 0.028378674 -313.06089 0 Loop time of 12.1638 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 = -313.06062133 -313.060891381 -313.060891381 Force two-norm initial, final = 0.412197 6.76048e-05 Force max component initial, final = 0.331037 3.44383e-05 Final line search alpha, max atom move = 1 3.44383e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 89.20 Neigh | 0.24564 | 0.24564 | 0.24564 | 0.0 | 2.02 Comm | 0.22399 | 0.22399 | 0.22399 | 0.0 | 1.84 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.01 Other | | 0.8419 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 1159812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159812 -313.05966 -313.05966 15.160886 188.8258 -145.73981 2.3966713 -313.05966 0 1159900 -313.05971 -313.05971 1.5524538 1.1860605 2.2274274 1.2438735 -313.05971 0 1160000 -313.05971 -313.05971 0.016833265 0.026767869 0.0024087338 0.021323192 -313.05971 0 1160100 -313.05971 -313.05971 0.033518037 0.0037203002 0.091161086 0.0056727256 -313.05971 0 1160149 -313.05971 -313.05971 -0.0035851163 -0.00064811373 -0.0014480998 -0.0086591354 -313.05971 0 Loop time of 5.62544 on 1 procs for 337 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.059656674 -313.05970844 -313.05970844 Force two-norm initial, final = 0.289833 2.36348e-05 Force max component initial, final = 0.229116 1.0507e-05 Final line search alpha, max atom move = 1 1.0507e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1508 | 5.1508 | 5.1508 | 0.0 | 91.56 Neigh | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.03 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 0.68 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.01 Other | | 0.4337 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 1160149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160149 -313.0301 -313.0301 36.526695 67.455579 -139.0571 181.1816 -313.0301 0 1160200 -313.03039 -313.03039 -3.2093594 -3.4197329 -3.368194 -2.8401514 -313.03039 0 1160300 -313.0304 -313.0304 0.92512484 2.8214825 1.0601423 -1.1062503 -313.0304 0 1160400 -313.0304 -313.0304 -0.0056627993 0.009384343 -0.0084695367 -0.017903204 -313.0304 0 1160500 -313.0304 -313.0304 -0.0011275893 -0.0012750321 -0.0012180629 -0.00088967301 -313.0304 0 1160600 -313.0304 -313.0304 2.2346615e-06 2.4339772e-06 2.1627827e-06 2.1072245e-06 -313.0304 0 1160684 -313.0304 -313.0304 -6.8874959e-08 -1.0651314e-07 -1.081336e-07 8.021863e-09 -313.0304 0 Loop time of 9.04596 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.030100236 -313.030402289 -313.030402289 Force two-norm initial, final = 0.296809 1.98356e-10 Force max component initial, final = 0.219845 1.31232e-10 Final line search alpha, max atom move = 1 1.31232e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1438 | 8.1438 | 8.1438 | 0.0 | 90.03 Neigh | 0.20891 | 0.20891 | 0.20891 | 0.0 | 2.31 Comm | 0.14869 | 0.14869 | 0.14869 | 0.0 | 1.64 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.5433 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160684 -312.97213 -312.97213 112.75233 -18.77462 -100.75681 457.78843 -312.97213 0 1160700 -312.97315 -312.97315 -29.582358 8.2557887 37.012917 -134.01578 -312.97315 0 1160800 -312.97346 -312.97346 -8.9518992 -5.0137688 -9.2297057 -12.612223 -312.97346 0 1160900 -312.97347 -312.97347 0.82450139 2.7199278 -0.62436673 0.37794307 -312.97347 0 1161000 -312.97347 -312.97347 0.20970127 -0.42844188 1.357054 -0.29950832 -312.97347 0 1161100 -312.97347 -312.97347 0.26215433 0.29728771 0.0956324 0.39354288 -312.97347 0 1161200 -312.97347 -312.97347 -0.00030370271 0.0016725392 6.3976492e-05 -0.0026476238 -312.97347 0 1161205 -312.97347 -312.97347 0.0073048664 -0.031143135 0.045886683 0.0071710517 -312.97347 0 Loop time of 8.99255 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.972127749 -312.973470128 -312.973470128 Force two-norm initial, final = 0.584815 6.80626e-05 Force max component initial, final = 0.555508 5.56944e-05 Final line search alpha, max atom move = 1 5.56944e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9756 | 7.9756 | 7.9756 | 0.0 | 88.69 Neigh | 0.3278 | 0.3278 | 0.3278 | 0.0 | 3.65 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 1.67 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.01 Other | | 0.5376 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161205 -312.89087 -312.89087 129.71505 -66.018601 -64.548551 519.71231 -312.89087 0 1161300 -312.89322 -312.89322 -9.5883478 -23.748363 -20.105083 15.088403 -312.89322 0 1161400 -312.89326 -312.89326 -0.86981236 -0.49309407 -0.32017995 -1.7961631 -312.89326 0 1161500 -312.89326 -312.89326 -0.93431829 -0.74363754 -1.6449577 -0.41435965 -312.89326 0 1161600 -312.89326 -312.89326 -0.36332751 -1.372396 -0.23667045 0.5190839 -312.89326 0 1161700 -312.89326 -312.89326 -0.074594395 -0.0048375924 -0.15539161 -0.063553982 -312.89326 0 1161800 -312.89326 -312.89326 -0.033396994 -0.28367242 0.15474514 0.02873629 -312.89326 0 1161900 -312.89326 -312.89326 0.013493788 0.0045369077 0.019369894 0.016574562 -312.89326 0 1161982 -312.89326 -312.89326 -0.00044127741 -0.00060551553 -0.00099203035 0.00027371366 -312.89326 0 Loop time of 13.1989 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.89086616 -312.893259577 -312.893259577 Force two-norm initial, final = 0.667 3.14389e-06 Force max component initial, final = 0.630748 1.20429e-06 Final line search alpha, max atom move = 1 1.20429e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.761 | 11.761 | 11.761 | 0.0 | 89.11 Neigh | 0.45802 | 0.45802 | 0.45802 | 0.0 | 3.47 Comm | 0.28263 | 0.28263 | 0.28263 | 0.0 | 2.14 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 0.6954 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 1161982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161982 -312.7935 -312.7935 164.18817 -145.25284 -25.564424 663.38177 -312.7935 0 1162000 -312.79634 -312.79634 -111.29694 -26.942875 -160.35157 -146.59639 -312.79634 0 1162100 -312.79675 -312.79675 0.16772952 0.14485413 -5.4894265 5.8477609 -312.79675 0 1162200 -312.79676 -312.79676 3.2532902 3.3116356 5.1522507 1.2959843 -312.79676 0 1162300 -312.79676 -312.79676 0.020494112 -0.24904741 -0.28215064 0.59268039 -312.79676 0 1162400 -312.79676 -312.79676 -0.12163997 -0.053464074 -0.14102616 -0.17042967 -312.79676 0 1162500 -312.79676 -312.79676 0.00098544214 0.0049238837 -0.0015718527 -0.00039570461 -312.79676 0 1162600 -312.79676 -312.79676 3.273332e-07 -2.3407563e-07 3.9004962e-07 8.260256e-07 -312.79676 0 1162700 -312.79676 -312.79676 -4.0171834e-07 -4.6469791e-07 -3.1507239e-07 -4.2538472e-07 -312.79676 0 1162706 -312.79676 -312.79676 -7.6793666e-08 -6.4817025e-08 -4.6714603e-08 -1.1884937e-07 -312.79676 0 Loop time of 12.2945 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.793497047 -312.796763141 -312.796763141 Force two-norm initial, final = 0.855885 2.00734e-10 Force max component initial, final = 0.805304 1.44253e-10 Final line search alpha, max atom move = 1 1.44253e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.818 | 10.818 | 10.818 | 0.0 | 87.99 Neigh | 0.40289 | 0.40289 | 0.40289 | 0.0 | 3.28 Comm | 0.34005 | 0.34005 | 0.34005 | 0.0 | 2.77 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.01 Other | | 0.7323 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 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 : 1162706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162706 -312.68641 -312.68641 177.9253 -202.986 -4.7235577 741.48545 -312.68641 0 1162800 -312.69032 -312.69032 -5.2207175 -9.984169 -0.74526896 -4.9327146 -312.69032 0 1162900 -312.69038 -312.69038 -0.60285968 -2.9240371 0.748835 0.36662304 -312.69038 0 1163000 -312.69038 -312.69038 -0.12522031 -0.11014378 0.62672504 -0.89224219 -312.69038 0 1163100 -312.69038 -312.69038 0.0024503701 -0.20417389 0.068154302 0.1433707 -312.69038 0 1163200 -312.69038 -312.69038 0.0052001944 0.0018619291 0.030250509 -0.016511855 -312.69038 0 1163300 -312.69038 -312.69038 -0.00064443472 -0.000936336 -0.0011254912 0.00012852304 -312.69038 0 1163303 -312.69038 -312.69038 -0.0027001869 -0.0057154919 -0.0014812685 -0.00090380038 -312.69038 0 Loop time of 10.2799 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.686412719 -312.69037744 -312.69037744 Force two-norm initial, final = 0.967172 7.31181e-06 Force max component initial, final = 0.90033 6.94326e-06 Final line search alpha, max atom move = 1 6.94326e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0207 | 9.0207 | 9.0207 | 0.0 | 87.75 Neigh | 0.43203 | 0.43203 | 0.43203 | 0.0 | 4.20 Comm | 0.25286 | 0.25286 | 0.25286 | 0.0 | 2.46 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.01 Other | | 0.5729 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 1163303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163303 -312.57592 -312.57592 144.32577 -289.45357 -19.047218 741.47811 -312.57592 0 1163400 -312.57989 -312.57989 -4.8077537 9.3780736 -11.219885 -12.58145 -312.57989 0 1163500 -312.57993 -312.57993 -0.98347 -1.3359156 -0.62793348 -0.98656093 -312.57993 0 1163600 -312.57993 -312.57993 -1.3115673 -0.26578206 -1.5893023 -2.0796175 -312.57993 0 1163700 -312.57993 -312.57993 0.27066207 0.3546321 0.04461793 0.41273618 -312.57993 0 1163800 -312.57993 -312.57993 0.21057709 0.41920604 0.3143998 -0.10187458 -312.57993 0 1163900 -312.57993 -312.57993 0.044864065 -0.0050299773 -0.030145526 0.1697677 -312.57993 0 1164000 -312.57993 -312.57993 0.0089687977 0.012679676 0.048227992 -0.034001275 -312.57993 0 1164100 -312.57993 -312.57993 -0.0067832454 0.00076457 -0.010181875 -0.010932431 -312.57993 0 1164200 -312.57993 -312.57993 0.00031096832 0.00044683515 0.0004156672 7.0402617e-05 -312.57993 0 1164300 -312.57993 -312.57993 -8.296955e-07 2.869103e-06 -5.8534781e-06 4.952886e-07 -312.57993 0 1164322 -312.57993 -312.57993 -7.4603688e-07 -8.2258893e-07 -7.582703e-07 -6.5725141e-07 -312.57993 0 Loop time of 17.1157 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.57592196 -312.57992779 -312.57992779 Force two-norm initial, final = 1.00093 1.65299e-09 Force max component initial, final = 0.900557 9.99561e-10 Final line search alpha, max atom move = 1 9.99561e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.548 | 15.548 | 15.548 | 0.0 | 90.84 Neigh | 0.38328 | 0.38328 | 0.38328 | 0.0 | 2.24 Comm | 0.31634 | 0.31634 | 0.31634 | 0.0 | 1.85 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.018303 | 0.018303 | 0.018303 | 0.0 | 0.11 Other | | 0.8489 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 1164322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164322 -312.62277 -312.62277 -80.598968 -4.910232 52.516742 -289.40341 -312.62277 0 1164400 -312.62341 -312.62341 1.0056682 -12.778235 20.57372 -4.7784813 -312.62341 0 1164500 -312.62342 -312.62342 -0.33587094 -0.60314608 -0.17269152 -0.23177521 -312.62342 0 1164600 -312.62342 -312.62342 0.22584308 0.37748408 0.26845544 0.031589725 -312.62342 0 1164700 -312.62342 -312.62342 0.11626733 0.19079297 0.013058834 0.14495018 -312.62342 0 1164800 -312.62342 -312.62342 0.0003608687 0.0008154317 -0.0014151737 0.0016823481 -312.62342 0 1164900 -312.62342 -312.62342 2.5226055e-07 4.9112462e-06 6.660726e-06 -1.0815191e-05 -312.62342 0 1165000 -312.62342 -312.62342 1.3725706e-09 2.717519e-09 9.3950767e-10 4.6068509e-10 -312.62342 0 1165011 -312.62342 -312.62342 4.3759911e-09 1.6051067e-08 -6.4935754e-09 3.5704819e-09 -312.62342 0 Loop time of 11.6307 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.622771724 -312.623415775 -312.623415775 Force two-norm initial, final = 0.37156 2.37408e-11 Force max component initial, final = 0.351572 1.94967e-11 Final line search alpha, max atom move = 1 1.94967e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.551 | 10.551 | 10.551 | 0.0 | 90.72 Neigh | 0.20912 | 0.20912 | 0.20912 | 0.0 | 1.80 Comm | 0.28884 | 0.28884 | 0.28884 | 0.0 | 2.48 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.01 Other | | 0.5803 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1165011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165011 -312.51589 -312.51589 136.91292 -303.04832 13.139629 700.64746 -312.51589 0 1165100 -312.51938 -312.51938 2.2167927 0.85015423 -1.901747 7.7019707 -312.51938 0 1165200 -312.51941 -312.51941 -1.4033472 -1.9973457 0.93214969 -3.1448456 -312.51941 0 1165300 -312.51941 -312.51941 0.17162804 -0.17016575 0.29510959 0.38994027 -312.51941 0 1165400 -312.51941 -312.51941 0.064051381 0.1736946 -0.04337323 0.061832773 -312.51941 0 1165447 -312.51941 -312.51941 -0.0018824369 0.0024341507 -0.0032043822 -0.0048770792 -312.51941 0 Loop time of 7.60526 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.515888709 -312.51940723 -312.51940723 Force two-norm initial, final = 0.958425 8.37367e-06 Force max component initial, final = 0.851053 5.92298e-06 Final line search alpha, max atom move = 1 5.92298e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5737 | 6.5737 | 6.5737 | 0.0 | 86.44 Neigh | 0.38492 | 0.38492 | 0.38492 | 0.0 | 5.06 Comm | 0.16305 | 0.16305 | 0.16305 | 0.0 | 2.14 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.01 Other | | 0.4825 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 1165447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165447 -312.41832 -312.41832 157.16366 -245.06557 20.884902 695.67165 -312.41832 0 1165500 -312.42154 -312.42154 -5.256979 -21.610119 1.5862025 4.2529798 -312.42154 0 1165600 -312.4217 -312.4217 9.3667882 24.57536 6.4561287 -2.9311242 -312.4217 0 1165700 -312.42172 -312.42172 -1.3680022 -0.24308253 -0.88887619 -2.9720479 -312.42172 0 1165800 -312.42173 -312.42173 -0.28741203 0.011199174 0.016441812 -0.88987708 -312.42173 0 1165900 -312.42173 -312.42173 -0.055373668 -0.028522436 0.059857855 -0.19745642 -312.42173 0 1165980 -312.42173 -312.42173 0.026489007 0.037375831 0.037674036 0.0044171539 -312.42173 0 Loop time of 9.41608 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.418323501 -312.421726977 -312.421726977 Force two-norm initial, final = 0.925481 8.7159e-05 Force max component initial, final = 0.845193 4.57832e-05 Final line search alpha, max atom move = 1 4.57832e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0285 | 8.0285 | 8.0285 | 0.0 | 85.26 Neigh | 0.63623 | 0.63623 | 0.63623 | 0.0 | 6.76 Comm | 0.29635 | 0.29635 | 0.29635 | 0.0 | 3.15 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.01 Other | | 0.4537 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 111 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 : 1165980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165980 -312.33368 -312.33368 140.59048 -217.20755 22.267589 616.7114 -312.33368 0 1166000 -312.33595 -312.33595 11.229895 13.564096 12.91723 7.2083583 -312.33595 0 1166100 -312.33622 -312.33622 1.1270847 -3.9772463 7.4275298 -0.069029528 -312.33622 0 1166200 -312.33622 -312.33622 1.7574738 -1.316858 2.3795972 4.2096824 -312.33622 0 1166300 -312.33622 -312.33622 -0.53685246 -0.62193722 -0.1300645 -0.85855565 -312.33622 0 1166400 -312.33622 -312.33622 -0.12376866 -0.015474727 -0.17912193 -0.17670932 -312.33622 0 1166500 -312.33622 -312.33622 -0.048773231 -0.17270039 -0.058466222 0.084846916 -312.33622 0 1166600 -312.33622 -312.33622 -0.0017731613 -0.0085239968 0.0079507679 -0.0047462549 -312.33622 0 1166601 -312.33622 -312.33622 0.01003588 0.019087608 -0.00065136538 0.011671398 -312.33622 0 Loop time of 10.5947 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.333684814 -312.336222061 -312.336222061 Force two-norm initial, final = 0.820692 3.2702e-05 Force max component initial, final = 0.749517 2.32072e-05 Final line search alpha, max atom move = 1 2.32072e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4172 | 9.4172 | 9.4172 | 0.0 | 88.89 Neigh | 0.39794 | 0.39794 | 0.39794 | 0.0 | 3.76 Comm | 0.30672 | 0.30672 | 0.30672 | 0.0 | 2.90 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.01 Other | | 0.4714 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1166601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166601 -312.26322 -312.26322 175.31426 -158.22297 54.884953 629.2808 -312.26322 0 1166700 -312.26537 -312.26537 1.9465327 -8.7264704 9.6108992 4.9551694 -312.26537 0 1166800 -312.2654 -312.2654 -3.1719037 0.1495998 -6.0306063 -3.6347047 -312.2654 0 1166900 -312.2654 -312.2654 -0.13664137 0.076747308 -0.16477373 -0.32189767 -312.2654 0 1167000 -312.2654 -312.2654 -0.0033767807 -0.068627747 -0.048115181 0.10661259 -312.2654 0 1167022 -312.2654 -312.2654 0.010843502 0.014122767 -0.0039535836 0.022361323 -312.2654 0 Loop time of 7.27391 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.263223241 -312.265399874 -312.265399874 Force two-norm initial, final = 0.810991 3.30241e-05 Force max component initial, final = 0.764967 2.71813e-05 Final line search alpha, max atom move = 1 2.71813e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3588 | 6.3588 | 6.3588 | 0.0 | 87.42 Neigh | 0.39986 | 0.39986 | 0.39986 | 0.0 | 5.50 Comm | 0.18979 | 0.18979 | 0.18979 | 0.0 | 2.61 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.017157 | 0.017157 | 0.017157 | 0.0 | 0.24 Other | | 0.3082 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1167022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167022 -312.20946 -312.20946 73.211735 -159.90231 2.1652489 377.37227 -312.20946 0 1167100 -312.21044 -312.21044 0.2397298 4.7317417 -1.1097745 -2.9027778 -312.21044 0 1167200 -312.21044 -312.21044 0.68852414 0.39429546 0.99278626 0.6784907 -312.21044 0 1167300 -312.21044 -312.21044 0.058426668 0.44085147 -0.43187042 0.16629896 -312.21044 0 1167400 -312.21045 -312.21045 0.38750377 0.55750348 0.10367293 0.50133492 -312.21045 0 1167500 -312.21045 -312.21045 0.01839017 0.032884038 0.0011535137 0.021132957 -312.21045 0 1167593 -312.21045 -312.21045 -0.00038098549 -0.0010866897 -6.8826346e-06 -4.938415e-05 -312.21045 0 Loop time of 9.55846 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.209458289 -312.210445209 -312.210445209 Force two-norm initial, final = 0.514664 1.54377e-06 Force max component initial, final = 0.458867 1.32168e-06 Final line search alpha, max atom move = 1 1.32168e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7088 | 8.7088 | 8.7088 | 0.0 | 91.11 Neigh | 0.18569 | 0.18569 | 0.18569 | 0.0 | 1.94 Comm | 0.1096 | 0.1096 | 0.1096 | 0.0 | 1.15 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.01 Other | | 0.5531 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1167593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167593 -312.17297 -312.17297 22.250264 -149.88265 -6.6191283 223.25257 -312.17297 0 1167600 -312.17325 -312.17325 -20.283338 -76.553949 -10.62463 26.328566 -312.17325 0 1167700 -312.17337 -312.17337 -4.4455728 -3.1635313 -5.5285151 -4.6446719 -312.17337 0 1167800 -312.17337 -312.17337 0.26924188 0.67731072 0.1613127 -0.030897779 -312.17337 0 1167900 -312.17337 -312.17337 0.14745462 0.34908524 0.0068549171 0.086423705 -312.17337 0 1168000 -312.17337 -312.17337 0.0011426322 -0.0011341906 -0.01731516 0.021877247 -312.17337 0 1168100 -312.17337 -312.17337 9.3676981e-05 0.00010058924 0.00015497977 2.546193e-05 -312.17337 0 1168200 -312.17337 -312.17337 1.5471305e-07 2.7655468e-07 1.4872934e-07 3.8855136e-08 -312.17337 0 1168300 -312.17337 -312.17337 -5.1054124e-09 -2.3804987e-08 -1.6056811e-08 2.4545561e-08 -312.17337 0 1168318 -312.17337 -312.17337 -4.1743857e-09 -8.2921142e-09 -3.3189132e-09 -9.1212958e-10 -312.17337 0 Loop time of 12.0846 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.172967576 -312.173371987 -312.173371987 Force two-norm initial, final = 0.337745 1.91793e-11 Force max component initial, final = 0.271499 1.00856e-11 Final line search alpha, max atom move = 1 1.00856e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.015 | 11.015 | 11.015 | 0.0 | 91.15 Neigh | 0.16038 | 0.16038 | 0.16038 | 0.0 | 1.33 Comm | 0.29306 | 0.29306 | 0.29306 | 0.0 | 2.43 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.01 Other | | 0.6145 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168318 -312.1552 -312.1552 10.154632 -74.60566 6.598523 98.471034 -312.1552 0 1168400 -312.15529 -312.15529 0.56262647 -1.1818782 0.071434344 2.7983232 -312.15529 0 1168500 -312.15529 -312.15529 -0.16962084 0.35236753 -0.14658049 -0.71464957 -312.15529 0 1168600 -312.15529 -312.15529 -0.23573518 -0.055311351 -0.36040883 -0.29148537 -312.15529 0 1168700 -312.15529 -312.15529 -0.048006056 -0.029040024 -0.07556783 -0.039410314 -312.15529 0 1168800 -312.15529 -312.15529 -0.0030740838 0.00077908768 -0.0014185843 -0.0085827548 -312.15529 0 1168900 -312.15529 -312.15529 -4.4716658e-05 0.00019954416 -0.00017973385 -0.00015396029 -312.15529 0 1169000 -312.15529 -312.15529 -3.9016337e-08 -1.9692134e-08 -6.4314415e-08 -3.3042463e-08 -312.15529 0 1169042 -312.15529 -312.15529 1.4570818e-10 -5.9199899e-09 1.3706298e-08 -7.3491831e-09 -312.15529 0 Loop time of 12.0487 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.155201334 -312.155294283 -312.155294283 Force two-norm initial, final = 0.156355 1.92129e-10 Force max component initial, final = 0.119757 4.10953e-11 Final line search alpha, max atom move = 1 4.10953e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.173 | 11.173 | 11.173 | 0.0 | 92.73 Neigh | 0.18256 | 0.18256 | 0.18256 | 0.0 | 1.52 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 1.11 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.01 Other | | 0.5577 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169042 -312.15552 -312.15552 -26.683966 -41.331381 -2.9242223 -35.796294 -312.15552 0 1169100 -312.15554 -312.15554 -1.3885989 -3.4593645 3.1523152 -3.8587474 -312.15554 0 1169200 -312.15554 -312.15554 -0.3466935 -1.2766243 1.4660353 -1.2294915 -312.15554 0 1169300 -312.15554 -312.15554 0.036596331 0.083313745 0.21168324 -0.18520799 -312.15554 0 1169400 -312.15554 -312.15554 -3.0882678e-05 -0.0058625232 0.0057152049 5.4670246e-05 -312.15554 0 1169500 -312.15554 -312.15554 -1.8439547e-06 -1.558402e-05 1.1723226e-05 -1.6710704e-06 -312.15554 0 1169600 -312.15554 -312.15554 -2.8588961e-07 -2.6061534e-07 -3.4115965e-07 -2.5589386e-07 -312.15554 0 1169663 -312.15554 -312.15554 4.9176147e-09 -1.1773171e-10 2.478149e-08 -9.9109142e-09 -312.15554 0 Loop time of 10.196 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.155518472 -312.155544116 -312.155544116 Force two-norm initial, final = 0.0684952 7.006e-11 Force max component initial, final = 0.050267 3.01377e-11 Final line search alpha, max atom move = 1 3.01377e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2849 | 9.2849 | 9.2849 | 0.0 | 91.06 Neigh | 0.051272 | 0.051272 | 0.051272 | 0.0 | 0.50 Comm | 0.1923 | 0.1923 | 0.1923 | 0.0 | 1.89 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.01 Other | | 0.6661 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 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 : 1169663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169663 -312.17481 -312.17481 -65.128282 25.593837 -10.508641 -210.47004 -312.17481 0 1169700 -312.17511 -312.17511 -1.6995281 -6.3486503 -4.0196357 5.2697018 -312.17511 0 1169800 -312.17517 -312.17517 1.348097 -5.7818787 -1.0026414 10.828811 -312.17517 0 1169900 -312.17517 -312.17517 1.714989 0.73935698 2.704138 1.7014719 -312.17517 0 1170000 -312.17517 -312.17517 -0.83412377 -0.36726723 -0.025835399 -2.1092687 -312.17517 0 1170100 -312.17517 -312.17517 -0.32542739 -0.37776977 -0.24424506 -0.35426734 -312.17517 0 1170200 -312.17517 -312.17517 -0.0031583309 -0.018657912 -0.04012814 0.049311059 -312.17517 0 1170300 -312.17517 -312.17517 0.0019520817 0.02880019 0.020657199 -0.043601143 -312.17517 0 1170363 -312.17517 -312.17517 -0.00082062934 0.0020923 0.0003524822 -0.0049066702 -312.17517 0 Loop time of 12.011 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.174806466 -312.175172389 -312.175172389 Force two-norm initial, final = 0.263881 9.69056e-06 Force max component initial, final = 0.255963 5.96702e-06 Final line search alpha, max atom move = 1 5.96702e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 91.28 Neigh | 0.31486 | 0.31486 | 0.31486 | 0.0 | 2.62 Comm | 0.1559 | 0.1559 | 0.1559 | 0.0 | 1.30 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.01 Other | | 0.5749 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 1170363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170363 -312.21444 -312.21444 -79.072019 99.896547 0.24765247 -337.36026 -312.21444 0 1170400 -312.21498 -312.21498 -12.657448 -8.842979 -7.1114773 -22.017889 -312.21498 0 1170500 -312.21507 -312.21507 4.6076396 -3.557467 22.479499 -5.0991133 -312.21507 0 1170600 -312.21509 -312.21509 -1.9845306 -0.094223418 0.83974848 -6.6991168 -312.21509 0 1170700 -312.21509 -312.21509 0.93616031 1.7988957 1.5366342 -0.52704898 -312.21509 0 1170800 -312.21509 -312.21509 0.085493915 0.12289944 -0.029054258 0.16263657 -312.21509 0 1170900 -312.21509 -312.21509 0.0084524657 0.16495316 0.10471975 -0.24431551 -312.21509 0 1171000 -312.21509 -312.21509 -0.019075312 -0.043674052 -0.034536123 0.020984238 -312.21509 0 1171100 -312.21509 -312.21509 0.0035664721 0.00095886747 0.0010930674 0.0086474815 -312.21509 0 1171200 -312.21509 -312.21509 6.5017265e-06 7.4771628e-06 3.7449085e-06 8.2831081e-06 -312.21509 0 1171270 -312.21509 -312.21509 3.2131921e-06 2.1772532e-06 6.203398e-06 1.2589252e-06 -312.21509 0 Loop time of 15.4351 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.214444472 -312.215087131 -312.215087131 Force two-norm initial, final = 0.437868 8.45345e-09 Force max component initial, final = 0.4102 7.54167e-09 Final line search alpha, max atom move = 1 7.54167e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.681 | 13.681 | 13.681 | 0.0 | 88.64 Neigh | 0.45397 | 0.45397 | 0.45397 | 0.0 | 2.94 Comm | 0.25766 | 0.25766 | 0.25766 | 0.0 | 1.67 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.14 Other | | 1.019 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 1171270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171270 -312.27239 -312.27239 -75.985239 160.85232 -2.2632757 -386.54476 -312.27239 0 1171300 -312.27332 -312.27332 -54.425187 -35.457573 -45.414039 -82.403949 -312.27332 0 1171400 -312.27344 -312.27344 1.3716482 -0.081086256 0.71636133 3.4796696 -312.27344 0 1171500 -312.27344 -312.27344 1.2256166 1.7694689 1.5133461 0.39403486 -312.27344 0 1171600 -312.27344 -312.27344 0.6116099 1.0485372 1.2003021 -0.41400956 -312.27344 0 1171700 -312.27344 -312.27344 0.42173465 0.95891374 0.23403291 0.072257302 -312.27344 0 1171800 -312.27344 -312.27344 0.04467649 0.04697464 0.11134454 -0.024289712 -312.27344 0 1171900 -312.27344 -312.27344 0.0023136985 -0.001215517 0.020638064 -0.012481451 -312.27344 0 1171950 -312.27344 -312.27344 0.008804373 0.021696779 0.023499503 -0.018783163 -312.27344 0 Loop time of 11.7064 on 1 procs for 680 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 = -312.27238892 -312.273440251 -312.273440251 Force two-norm initial, final = 0.525279 5.37903e-05 Force max component initial, final = 0.469915 2.85652e-05 Final line search alpha, max atom move = 1 2.85652e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.254 | 10.254 | 10.254 | 0.0 | 87.59 Neigh | 0.42382 | 0.42382 | 0.42382 | 0.0 | 3.62 Comm | 0.36878 | 0.36878 | 0.36878 | 0.0 | 3.15 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.01 Other | | 0.6579 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171950 -312.34625 -312.34625 -109.1464 186.92015 -22.398666 -491.96068 -312.34625 0 1172000 -312.34788 -312.34788 -29.794406 -45.531597 -0.19404139 -43.65758 -312.34788 0 1172100 -312.34797 -312.34797 5.8211852 8.3993902 8.2922051 0.77196028 -312.34797 0 1172200 -312.34798 -312.34798 -0.86776374 0.22295261 -1.7445346 -1.0817092 -312.34798 0 1172300 -312.34798 -312.34798 -0.4607468 -0.55718439 -0.080280639 -0.74477537 -312.34798 0 1172400 -312.34798 -312.34798 -0.028627757 -0.03508362 -0.047227085 -0.0035725657 -312.34798 0 1172500 -312.34798 -312.34798 -0.0011086375 -0.0021094058 -0.00075327968 -0.00046322707 -312.34798 0 1172545 -312.34798 -312.34798 0.0014467187 6.1860487e-05 -0.00443972 0.0087180156 -312.34798 0 Loop time of 10.1927 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.346246289 -312.347978753 -312.347978753 Force two-norm initial, final = 0.661498 1.19733e-05 Force max component initial, final = 0.597987 1.05978e-05 Final line search alpha, max atom move = 1 1.05978e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1797 | 9.1797 | 9.1797 | 0.0 | 90.06 Neigh | 0.40915 | 0.40915 | 0.40915 | 0.0 | 4.01 Comm | 0.097119 | 0.097119 | 0.097119 | 0.0 | 0.95 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.01 Other | | 0.5052 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 1172545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172545 -312.43305 -312.43305 -110.19587 257.61504 -18.910375 -569.29229 -312.43305 0 1172600 -312.43535 -312.43535 -9.0531076 -14.830654 -5.009393 -7.3192757 -312.43535 0 1172700 -312.43544 -312.43544 -3.3827324 -5.4006638 1.3605746 -6.108108 -312.43544 0 1172800 -312.43544 -312.43544 0.98520976 2.975225 -0.67591912 0.65632344 -312.43544 0 1172900 -312.43544 -312.43544 0.35584246 0.33617172 0.42753778 0.30381788 -312.43544 0 1173000 -312.43544 -312.43544 0.079929324 0.035448592 0.12312375 0.081215627 -312.43544 0 1173044 -312.43544 -312.43544 -0.00065744226 -0.0087015902 0.0031765187 0.0035527447 -312.43544 0 Loop time of 8.61899 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.433045995 -312.435437942 -312.435437942 Force two-norm initial, final = 0.784157 1.45475e-05 Force max component initial, final = 0.691855 1.05707e-05 Final line search alpha, max atom move = 1 1.05707e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4108 | 7.4108 | 7.4108 | 0.0 | 85.98 Neigh | 0.44702 | 0.44702 | 0.44702 | 0.0 | 5.19 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 1.49 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.01 Other | | 0.6312 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 1173044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173044 -312.52981 -312.52981 -94.01235 311.76262 2.7372314 -596.5369 -312.52981 0 1173100 -312.53255 -312.53255 -3.2348541 -6.1913206 14.766249 -18.279491 -312.53255 0 1173200 -312.53264 -312.53264 -0.88574321 -0.8333433 -0.34054925 -1.4833371 -312.53264 0 1173300 -312.53265 -312.53265 -0.81125107 0.2394268 -1.5200331 -1.1531469 -312.53265 0 1173400 -312.53265 -312.53265 -0.11228057 -0.90491498 -0.15650504 0.72457831 -312.53265 0 1173500 -312.53265 -312.53265 0.23863405 0.13664567 0.20737804 0.37187842 -312.53265 0 1173600 -312.53265 -312.53265 0.00077689018 0.0092278175 0.0057285817 -0.012625729 -312.53265 0 1173700 -312.53265 -312.53265 -0.023795628 -0.041773322 -0.063780182 0.034166621 -312.53265 0 1173800 -312.53265 -312.53265 -0.0012721159 -0.00066318828 -0.0018932597 -0.0012598997 -312.53265 0 1173900 -312.53265 -312.53265 -3.6974632e-08 -8.7092332e-09 -7.6009188e-08 -2.6205475e-08 -312.53265 0 1173915 -312.53265 -312.53265 2.8304112e-08 2.2937402e-08 2.2841309e-08 3.9133624e-08 -312.53265 0 Loop time of 14.8614 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.529812733 -312.532646122 -312.532646122 Force two-norm initial, final = 0.845149 7.02313e-11 Force max component initial, final = 0.724825 4.7558e-11 Final line search alpha, max atom move = 1 4.7558e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.154 | 13.154 | 13.154 | 0.0 | 88.51 Neigh | 0.49727 | 0.49727 | 0.49727 | 0.0 | 3.35 Comm | 0.28456 | 0.28456 | 0.28456 | 0.0 | 1.91 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.14 Modify | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.01 Other | | 0.9029 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 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 : 1173915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173915 -312.63213 -312.63213 -99.267163 318.14676 9.2143378 -625.16258 -312.63213 0 1174000 -312.6353 -312.6353 -5.194798 1.2330429 -14.804038 -2.0133991 -312.6353 0 1174100 -312.63532 -312.63532 0.021720522 0.799178 -1.0616662 0.32764974 -312.63532 0 1174200 -312.63532 -312.63532 -0.2085938 -1.1720007 -0.73194928 1.2781685 -312.63532 0 1174300 -312.63532 -312.63532 0.0025041249 0.02727932 -0.017556106 -0.0022108394 -312.63532 0 1174400 -312.63532 -312.63532 0.0005139103 -0.0018044073 0.0023738623 0.00097227589 -312.63532 0 1174500 -312.63532 -312.63532 5.8009772e-05 2.5678279e-05 8.1623023e-05 6.6728016e-05 -312.63532 0 1174530 -312.63532 -312.63532 0.00021579894 0.00067242999 -0.00017505775 0.00015002457 -312.63532 0 Loop time of 10.5189 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.632126576 -312.635324802 -312.635324802 Force two-norm initial, final = 0.881395 8.6687e-07 Force max component initial, final = 0.759477 8.16525e-07 Final line search alpha, max atom move = 1 8.16525e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3962 | 9.3962 | 9.3962 | 0.0 | 89.33 Neigh | 0.28777 | 0.28777 | 0.28777 | 0.0 | 2.74 Comm | 0.15971 | 0.15971 | 0.15971 | 0.0 | 1.52 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.01 Other | | 0.6737 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1174530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174530 -312.73476 -312.73476 -97.889594 289.25419 58.498938 -641.42191 -312.73476 0 1174600 -312.73798 -312.73798 10.119659 -0.50996264 20.656577 10.212363 -312.73798 0 1174700 -312.73806 -312.73806 -0.34475446 0.097012997 -2.0227445 0.89146808 -312.73806 0 1174800 -312.73806 -312.73806 -0.24475885 -0.23582467 0.35367146 -0.85212333 -312.73806 0 1174900 -312.73806 -312.73806 -0.036318002 -0.014961941 -0.080684469 -0.013307594 -312.73806 0 1175000 -312.73806 -312.73806 0.00060255932 0.0007903976 0.0011129247 -9.5644307e-05 -312.73806 0 1175100 -312.73806 -312.73806 6.8230607e-07 1.1928152e-06 1.5466194e-07 6.9944107e-07 -312.73806 0 1175200 -312.73806 -312.73806 7.9339811e-09 -1.7915515e-08 2.4012278e-08 1.770518e-08 -312.73806 0 1175229 -312.73806 -312.73806 -1.3708038e-08 -1.1507197e-08 -1.4082214e-08 -1.5534703e-08 -312.73806 0 Loop time of 11.9858 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.734761002 -312.738064343 -312.738064343 Force two-norm initial, final = 0.88652 3.68113e-11 Force max component initial, final = 0.779092 1.88734e-11 Final line search alpha, max atom move = 1 1.88734e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.663 | 10.663 | 10.663 | 0.0 | 88.96 Neigh | 0.45078 | 0.45078 | 0.45078 | 0.0 | 3.76 Comm | 0.23883 | 0.23883 | 0.23883 | 0.0 | 1.99 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.18 Other | | 0.6116 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 1175229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175229 -312.83186 -312.83186 -143.59905 209.24691 -4.6111739 -635.43289 -312.83186 0 1175300 -312.83491 -312.83491 -2.8681686 17.976008 -41.700087 15.119574 -312.83491 0 1175400 -312.83503 -312.83503 1.0532114 9.5900031 -0.72405075 -5.7063183 -312.83503 0 1175500 -312.83503 -312.83503 -1.5493164 -0.62637353 -1.5314281 -2.4901478 -312.83503 0 1175600 -312.83503 -312.83503 0.09345511 0.089746458 0.074331295 0.11628758 -312.83503 0 1175700 -312.83503 -312.83503 0.13968745 0.1010354 0.03046828 0.28755868 -312.83503 0 1175800 -312.83503 -312.83503 0.10990035 0.09873844 0.043557378 0.18740524 -312.83503 0 1175900 -312.83503 -312.83503 0.10376737 0.32174526 0.16415887 -0.17460201 -312.83503 0 1175995 -312.83503 -312.83503 -0.0044243335 -0.017357671 0.038345481 -0.034260811 -312.83503 0 Loop time of 13.2023 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.831857363 -312.835034741 -312.835034741 Force two-norm initial, final = 0.840883 7.92204e-05 Force max component initial, final = 0.771688 4.65605e-05 Final line search alpha, max atom move = 1 4.65605e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.652 | 11.652 | 11.652 | 0.0 | 88.26 Neigh | 0.5655 | 0.5655 | 0.5655 | 0.0 | 4.28 Comm | 0.25257 | 0.25257 | 0.25257 | 0.0 | 1.91 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.042261 | 0.042261 | 0.042261 | 0.0 | 0.32 Other | | 0.6895 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1175995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175995 -312.9171 -312.9171 -195.6087 97.904455 -22.771299 -661.95925 -312.9171 0 1176000 -312.91881 -312.91881 -71.4864 -9.8836604 -98.635491 -105.94005 -312.91881 0 1176100 -312.91997 -312.91997 -8.0941278 -12.787198 6.4301768 -17.925362 -312.91997 0 1176200 -312.91998 -312.91998 0.98614048 -0.69123442 1.1362859 2.5133699 -312.91998 0 1176300 -312.91998 -312.91998 0.23102669 0.090488592 0.189958 0.41263349 -312.91998 0 1176400 -312.91998 -312.91998 0.014949316 0.023651147 0.010646807 0.010549994 -312.91998 0 1176500 -312.91998 -312.91998 -0.00022382859 -0.00035865392 -0.00028789472 -2.4937142e-05 -312.91998 0 1176600 -312.91998 -312.91998 4.552682e-05 5.5971174e-05 5.8648421e-05 2.1960866e-05 -312.91998 0 1176633 -312.91998 -312.91998 -3.1071422e-06 1.5819243e-05 -1.9022051e-05 -6.1186182e-06 -312.91998 0 Loop time of 10.9664 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.917099908 -312.919982177 -312.919982177 Force two-norm initial, final = 0.836281 3.10682e-08 Force max component initial, final = 0.803724 2.30903e-08 Final line search alpha, max atom move = 1 2.30903e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7805 | 9.7805 | 9.7805 | 0.0 | 89.19 Neigh | 0.31218 | 0.31218 | 0.31218 | 0.0 | 2.85 Comm | 0.2019 | 0.2019 | 0.2019 | 0.0 | 1.84 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.20 Other | | 0.6499 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1176633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176633 -312.98482 -312.98482 -107.25138 71.360989 18.353335 -411.46845 -312.98482 0 1176700 -312.98641 -312.98641 -2.7510394 -3.9011185 -4.4351652 0.083165634 -312.98641 0 1176800 -312.98647 -312.98647 -0.13394724 1.2304613 0.5774344 -2.2097374 -312.98647 0 1176900 -312.98647 -312.98647 -0.44877578 -4.7290599 1.2432736 2.1394589 -312.98647 0 1177000 -312.98647 -312.98647 0.11965907 0.85388633 -0.35533483 -0.1395743 -312.98647 0 1177100 -312.98647 -312.98647 0.073311387 -0.051118151 0.21769373 0.053358585 -312.98647 0 1177200 -312.98647 -312.98647 0.023681032 0.015397225 0.030793387 0.024852484 -312.98647 0 1177300 -312.98647 -312.98647 0.0057528308 0.010139768 0.0039547957 0.003163929 -312.98647 0 1177400 -312.98647 -312.98647 -0.0014779004 -0.0051237086 -0.0105574 0.011247407 -312.98647 0 1177500 -312.98647 -312.98647 -4.9587733e-07 -1.7284616e-06 3.2639488e-07 -8.5565218e-08 -312.98647 0 1177570 -312.98647 -312.98647 1.2655955e-08 -8.700015e-08 1.4813965e-08 1.1015405e-07 -312.98647 0 Loop time of 15.8819 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.984815795 -312.986471029 -312.986471029 Force two-norm initial, final = 0.528773 1.73347e-10 Force max component initial, final = 0.499446 1.33721e-10 Final line search alpha, max atom move = 1 1.33721e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.292 | 14.292 | 14.292 | 0.0 | 89.99 Neigh | 0.38048 | 0.38048 | 0.38048 | 0.0 | 2.40 Comm | 0.35234 | 0.35234 | 0.35234 | 0.0 | 2.22 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.042635 | 0.042635 | 0.042635 | 0.0 | 0.27 Other | | 0.814 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177570 -313.02747 -313.02747 -50.612893 20.577869 81.004658 -253.4212 -313.02747 0 1177600 -313.02797 -313.02797 5.8410196 -7.1517624 -2.0267306 26.701552 -313.02797 0 1177700 -313.02802 -313.02802 0.53739699 -12.747639 11.557034 2.8027959 -313.02802 0 1177800 -313.02804 -313.02804 1.170253 -0.16774195 2.2631402 1.4153606 -313.02804 0 1177900 -313.02804 -313.02804 0.64138264 0.038575132 2.6859979 -0.80042511 -313.02804 0 1178000 -313.02804 -313.02804 -0.088786682 0.2243568 -0.21850186 -0.27221499 -313.02804 0 1178100 -313.02804 -313.02804 -0.13443551 -0.27206969 0.0065402679 -0.1377771 -313.02804 0 1178200 -313.02804 -313.02804 -0.011237352 -0.037485235 0.052760548 -0.048987369 -313.02804 0 1178300 -313.02804 -313.02804 -0.0015340676 -0.0033687245 0.00033813637 -0.0015716147 -313.02804 0 1178303 -313.02804 -313.02804 0.00010073401 0.0069078119 0.0066970288 -0.013302639 -313.02804 0 Loop time of 12.5983 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.027474478 -313.028038765 -313.028038765 Force two-norm initial, final = 0.336945 2.01485e-05 Force max component initial, final = 0.307541 1.6145e-05 Final line search alpha, max atom move = 1 1.6145e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.283 | 11.283 | 11.283 | 0.0 | 89.56 Neigh | 0.45303 | 0.45303 | 0.45303 | 0.0 | 3.60 Comm | 0.23652 | 0.23652 | 0.23652 | 0.0 | 1.88 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.02186 | 0.02186 | 0.02186 | 0.0 | 0.17 Other | | 0.6034 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 1178303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178303 -313.04078 -313.04078 -14.928266 -73.808078 108.09954 -79.076261 -313.04078 0 1178400 -313.04087 -313.04087 -0.047845609 -2.5273774 1.1356007 1.2482399 -313.04087 0 1178500 -313.04087 -313.04087 1.2637365 1.5038461 1.5279239 0.75943949 -313.04087 0 1178600 -313.04087 -313.04087 0.0039617793 -0.16261949 0.33844189 -0.16393706 -313.04087 0 1178700 -313.04087 -313.04087 -0.080945877 -0.031921206 -0.15550787 -0.055408556 -313.04087 0 1178800 -313.04087 -313.04087 0.0058248156 -0.0048788609 -0.0028365414 0.025189849 -313.04087 0 1178900 -313.04087 -313.04087 0.086929573 0.068527982 0.099829388 0.092431349 -313.04087 0 1179000 -313.04087 -313.04087 0.00059384825 0.00047751613 0.0029815431 -0.0016775145 -313.04087 0 1179100 -313.04087 -313.04087 -5.1508123e-06 -0.00041142177 0.00055717465 -0.00016120532 -313.04087 0 1179200 -313.04087 -313.04087 -4.1610987e-09 7.6616534e-08 -6.6535665e-08 -2.2564166e-08 -313.04087 0 1179300 -313.04087 -313.04087 -2.4960601e-09 -8.2164254e-10 -3.1344277e-09 -3.53211e-09 -313.04087 0 1179340 -313.04087 -313.04087 -1.0098797e-10 -8.4373377e-09 4.4266933e-09 3.7076805e-09 -313.04087 0 Loop time of 17.1865 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.040783405 -313.040869503 -313.040869503 Force two-norm initial, final = 0.188821 1.32715e-11 Force max component initial, final = 0.131175 1.0239e-11 Final line search alpha, max atom move = 1 1.0239e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.88 | 15.88 | 15.88 | 0.0 | 92.40 Neigh | 0.088284 | 0.088284 | 0.088284 | 0.0 | 0.51 Comm | 0.19433 | 0.19433 | 0.19433 | 0.0 | 1.13 Output | 0.020828 | 0.020828 | 0.020828 | 0.0 | 0.12 Modify | 0.0021093 | 0.0021093 | 0.0021093 | 0.0 | 0.01 Other | | 1.001 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179340 -313.02518 -313.02518 20.852615 -163.98778 131.82106 94.724572 -313.02518 0 1179400 -313.02529 -313.02529 1.0106948 2.204273 2.2762716 -1.4484603 -313.02529 0 1179500 -313.0253 -313.0253 -0.24478799 -0.34161143 -0.025222427 -0.36753011 -313.0253 0 1179600 -313.0253 -313.0253 -0.048685494 -0.030028617 -0.045867372 -0.070160493 -313.0253 0 1179700 -313.0253 -313.0253 -0.0015113037 -0.0016703599 -0.0016589428 -0.0012046084 -313.0253 0 1179800 -313.0253 -313.0253 -3.3886558e-08 -6.4147454e-08 2.3803072e-08 -6.1315291e-08 -313.0253 0 1179900 -313.0253 -313.0253 -1.3993826e-08 -2.3358343e-08 -5.5626543e-09 -1.306048e-08 -313.0253 0 1179973 -313.0253 -313.0253 2.0865238e-09 -1.2833911e-08 3.9009703e-09 1.5192512e-08 -313.0253 0 Loop time of 10.3632 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.025183544 -313.025297132 -313.025297132 Force two-norm initial, final = 0.282229 2.69968e-11 Force max component initial, final = 0.19899 1.84346e-11 Final line search alpha, max atom move = 1 1.84346e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.422 | 9.422 | 9.422 | 0.0 | 90.92 Neigh | 0.14883 | 0.14883 | 0.14883 | 0.0 | 1.44 Comm | 0.28649 | 0.28649 | 0.28649 | 0.0 | 2.76 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.01 Other | | 0.5045 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179973 -312.98461 -312.98461 11.759286 -252.7209 141.29804 146.70071 -312.98461 0 1180000 -312.98501 -312.98501 -2.1833523 -5.6885304 3.121337 -3.9828634 -312.98501 0 1180100 -312.98502 -312.98502 1.2628108 3.5178149 -0.21366882 0.48428629 -312.98502 0 1180200 -312.98503 -312.98503 0.56078644 2.5539229 -1.5044679 0.63290427 -312.98503 0 1180300 -312.98503 -312.98503 -1.0238766 -0.37983917 -0.89435502 -1.7974356 -312.98503 0 1180400 -312.98503 -312.98503 0.025606521 -0.047741984 0.12557449 -0.0010129379 -312.98503 0 1180500 -312.98503 -312.98503 8.0773393e-05 9.4433677e-05 0.00062005068 -0.00047216418 -312.98503 0 1180572 -312.98503 -312.98503 2.4495176e-07 6.1177355e-07 1.6346695e-07 -4.0385213e-08 -312.98503 0 Loop time of 9.80307 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.984614157 -312.985028747 -312.985028747 Force two-norm initial, final = 0.402505 6.10039e-09 Force max component initial, final = 0.306671 1.35022e-09 Final line search alpha, max atom move = 1 1.35022e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0776 | 9.0776 | 9.0776 | 0.0 | 92.60 Neigh | 0.051135 | 0.051135 | 0.051135 | 0.0 | 0.52 Comm | 0.16254 | 0.16254 | 0.16254 | 0.0 | 1.66 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.01 Other | | 0.5104 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180572 -312.92585 -312.92585 195.55398 -168.05063 221.9775 532.73507 -312.92585 0 1180600 -312.92727 -312.92727 -7.9653721 -7.3098755 -17.526609 0.94036775 -312.92727 0 1180700 -312.92755 -312.92755 4.4662391 6.6543263 9.4957448 -2.7513538 -312.92755 0 1180800 -312.92757 -312.92757 3.5746671 1.3587061 -5.5972254 14.962521 -312.92757 0 1180900 -312.92757 -312.92757 0.1127104 0.085428585 0.1364372 0.11626542 -312.92757 0 1180979 -312.92757 -312.92757 -0.00017415037 0.00093425323 -0.0015939558 0.00013725148 -312.92757 0 Loop time of 7.12692 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.925850281 -312.927569208 -312.927569208 Force two-norm initial, final = 0.743303 5.14728e-06 Force max component initial, final = 0.646475 1.93443e-06 Final line search alpha, max atom move = 1 1.93443e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.235 | 6.235 | 6.235 | 0.0 | 87.49 Neigh | 0.43913 | 0.43913 | 0.43913 | 0.0 | 6.16 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 1.52 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01 Other | | 0.3434 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1180979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180979 -312.85827 -312.85827 139.93929 -268.88459 195.41866 493.28379 -312.85827 0 1181000 -312.85981 -312.85981 -35.679472 -127.60474 -31.884092 52.450421 -312.85981 0 1181100 -312.86008 -312.86008 -1.7487407 -1.1151253 -0.15079351 -3.9803034 -312.86008 0 1181200 -312.86008 -312.86008 1.3990213 1.890484 2.7820601 -0.47548025 -312.86008 0 1181300 -312.86009 -312.86009 -0.5315016 -0.51317309 -0.040376308 -1.0409554 -312.86009 0 1181400 -312.86009 -312.86009 -0.029355567 0.3794884 0.46113463 -0.92868973 -312.86009 0 1181500 -312.86009 -312.86009 0.030417213 0.014792663 0.07342753 0.0030314469 -312.86009 0 1181600 -312.86009 -312.86009 0.02650234 0.030154167 0.015491153 0.033861701 -312.86009 0 1181700 -312.86009 -312.86009 -0.046735425 0.036030012 -0.12359827 -0.05263802 -312.86009 0 1181740 -312.86009 -312.86009 0.00062718895 0.00034800094 0.001171039 0.00036252692 -312.86009 0 Loop time of 12.8031 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 = -312.858269165 -312.860086029 -312.860086029 Force two-norm initial, final = 0.739483 7.23584e-06 Force max component initial, final = 0.598761 1.70701e-06 Final line search alpha, max atom move = 1 1.70701e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.561 | 11.561 | 11.561 | 0.0 | 90.30 Neigh | 0.31642 | 0.31642 | 0.31642 | 0.0 | 2.47 Comm | 0.3331 | 0.3331 | 0.3331 | 0.0 | 2.60 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.01 Other | | 0.5908 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1181740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181740 -312.787 -312.787 63.778082 -358.19029 126.53461 422.98993 -312.787 0 1181800 -312.78859 -312.78859 3.683958 9.9245407 5.4077022 -4.2803688 -312.78859 0 1181900 -312.78861 -312.78861 0.91156083 0.34348379 0.98357476 1.4076239 -312.78861 0 1182000 -312.78861 -312.78861 -0.067961354 0.091872251 0.078972667 -0.37472898 -312.78861 0 1182100 -312.78861 -312.78861 -0.024403977 -0.019464102 -0.029529931 -0.024217896 -312.78861 0 1182200 -312.78861 -312.78861 0.036172599 0.040471808 0.033427267 0.034618722 -312.78861 0 1182213 -312.78861 -312.78861 -0.0018365207 -0.0015792489 -0.0021739413 -0.0017563718 -312.78861 0 Loop time of 8.00464 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.787002892 -312.788614556 -312.788614556 Force two-norm initial, final = 0.709275 5.03077e-06 Force max component initial, final = 0.513547 2.63921e-06 Final line search alpha, max atom move = 1 2.63921e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1022 | 7.1022 | 7.1022 | 0.0 | 88.73 Neigh | 0.16588 | 0.16588 | 0.16588 | 0.0 | 2.07 Comm | 0.16594 | 0.16594 | 0.16594 | 0.0 | 2.07 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.017305 | 0.017305 | 0.017305 | 0.0 | 0.22 Other | | 0.5532 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1182213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182213 -312.71731 -312.71731 102.11725 -291.30406 115.64101 482.01479 -312.71731 0 1182300 -312.71901 -312.71901 -4.5147608 -2.7147866 -3.526763 -7.3027328 -312.71901 0 1182400 -312.71903 -312.71903 -2.0409527 -3.2087387 -1.0167461 -1.8973731 -312.71903 0 1182500 -312.71903 -312.71903 0.15027229 0.33302341 0.070670499 0.047122951 -312.71903 0 1182600 -312.71903 -312.71903 0.72667608 1.2718597 1.2803146 -0.37214603 -312.71903 0 1182700 -312.71903 -312.71903 -0.13666728 -0.13497586 -0.16355751 -0.11146846 -312.71903 0 1182800 -312.71903 -312.71903 0.018086477 -0.034355769 -0.042952361 0.13156756 -312.71903 0 1182900 -312.71903 -312.71903 -0.01963864 0.031649423 0.032646759 -0.1232121 -312.71903 0 1183000 -312.71903 -312.71903 0.0014082155 -0.024054724 0.024710726 0.0035686447 -312.71903 0 1183100 -312.71903 -312.71903 1.5129005e-05 -1.813798e-05 -2.1379184e-05 8.4904178e-05 -312.71903 0 1183200 -312.71903 -312.71903 -1.6524855e-05 -9.1519752e-06 -2.2137687e-05 -1.8284902e-05 -312.71903 0 1183285 -312.71903 -312.71903 4.1826255e-09 1.8898598e-09 9.8938764e-09 7.6414032e-10 -312.71903 0 Loop time of 17.9225 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.717309272 -312.719030385 -312.719030385 Force two-norm initial, final = 0.716862 5.05198e-11 Force max component initial, final = 0.585267 1.20136e-11 Final line search alpha, max atom move = 1 1.20136e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.292 | 16.292 | 16.292 | 0.0 | 90.90 Neigh | 0.33563 | 0.33563 | 0.33563 | 0.0 | 1.87 Comm | 0.29644 | 0.29644 | 0.29644 | 0.0 | 1.65 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 0.01 Other | | 0.9959 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 1183285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183285 -312.65549 -312.65549 132.47809 -204.63426 85.142937 516.92559 -312.65549 0 1183300 -312.65674 -312.65674 11.339002 15.849791 5.2600525 12.907162 -312.65674 0 1183400 -312.65707 -312.65707 -2.0466603 -3.1619792 -6.9135209 3.9355193 -312.65707 0 1183500 -312.65708 -312.65708 -0.26512641 -0.21322751 0.28552082 -0.86767254 -312.65708 0 1183600 -312.65708 -312.65708 -0.45200965 -0.88064858 -0.9067131 0.43133273 -312.65708 0 1183700 -312.65708 -312.65708 0.087697436 0.048973385 0.14932504 0.064793884 -312.65708 0 1183800 -312.65708 -312.65708 0.015372005 0.056840873 -0.070761001 0.060036143 -312.65708 0 1183900 -312.65708 -312.65708 -0.03553352 0.026248218 -0.19472626 0.061877486 -312.65708 0 1184000 -312.65708 -312.65708 -0.0011103199 -0.060530379 -0.043181798 0.10038122 -312.65708 0 1184100 -312.65708 -312.65708 0.00018879154 0.0011783455 0.0011900761 -0.0018020469 -312.65708 0 1184157 -312.65708 -312.65708 -1.1222534e-06 -2.4206085e-05 1.9991988e-05 8.4733744e-07 -312.65708 0 Loop time of 14.6661 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.655486503 -312.657080862 -312.657080862 Force two-norm initial, final = 0.699667 4.03366e-08 Force max component initial, final = 0.627752 2.94066e-08 Final line search alpha, max atom move = 1 2.94066e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.273 | 13.273 | 13.273 | 0.0 | 90.50 Neigh | 0.45023 | 0.45023 | 0.45023 | 0.0 | 3.07 Comm | 0.34425 | 0.34425 | 0.34425 | 0.0 | 2.35 Output | 0.016585 | 0.016585 | 0.016585 | 0.0 | 0.11 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.15 Other | | 0.5599 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 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 : 1184157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184157 -312.60555 -312.60555 63.152073 -254.03005 59.724006 383.76227 -312.60555 0 1184200 -312.60649 -312.60649 -10.750841 -23.165279 3.9519911 -13.039236 -312.60649 0 1184300 -312.60655 -312.60655 0.62158905 1.7065855 -1.045527 1.2037086 -312.60655 0 1184400 -312.60655 -312.60655 -0.33595227 -0.034167086 -0.57750388 -0.39618585 -312.60655 0 1184500 -312.60655 -312.60655 0.015914539 0.017875067 -0.0093258123 0.039194361 -312.60655 0 1184588 -312.60655 -312.60655 7.1929684e-05 -2.7850946e-05 0.00030548566 -6.1845658e-05 -312.60655 0 Loop time of 7.45281 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.605551286 -312.606550131 -312.606550131 Force two-norm initial, final = 0.576694 1.82405e-06 Force max component initial, final = 0.46613 4.50104e-07 Final line search alpha, max atom move = 1 4.50104e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5561 | 6.5561 | 6.5561 | 0.0 | 87.97 Neigh | 0.36713 | 0.36713 | 0.36713 | 0.0 | 4.93 Comm | 0.19013 | 0.19013 | 0.19013 | 0.0 | 2.55 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.021278 | 0.021278 | 0.021278 | 0.0 | 0.29 Other | | 0.3181 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 71 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 : 1184588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184588 -312.56929 -312.56929 18.065326 -222.8012 61.258547 215.73863 -312.56929 0 1184600 -312.56965 -312.56965 0.91190964 -51.919008 36.469772 18.184964 -312.56965 0 1184700 -312.56972 -312.56972 -1.8203371 4.1599133 -11.204447 1.583522 -312.56972 0 1184800 -312.56972 -312.56972 0.2392919 1.43117 -0.78879135 0.075497083 -312.56972 0 1184900 -312.56972 -312.56972 1.0442103 0.54187916 1.8649547 0.72579707 -312.56972 0 1185000 -312.56972 -312.56972 0.021105082 0.026942961 0.030147386 0.0062248999 -312.56972 0 1185067 -312.56972 -312.56972 0.014959805 0.020173396 0.023764846 0.00094117193 -312.56972 0 Loop time of 8.02941 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.56928568 -312.569723089 -312.569723089 Force two-norm initial, final = 0.39376 4.09938e-05 Force max component initial, final = 0.270649 2.88672e-05 Final line search alpha, max atom move = 1 2.88672e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0999 | 7.0999 | 7.0999 | 0.0 | 88.42 Neigh | 0.2446 | 0.2446 | 0.2446 | 0.0 | 3.05 Comm | 0.1461 | 0.1461 | 0.1461 | 0.0 | 1.82 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.017302 | 0.017302 | 0.017302 | 0.0 | 0.22 Other | | 0.5213 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 1185067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185067 -312.54746 -312.54746 40.034266 -68.171865 36.809057 151.4656 -312.54746 0 1185100 -312.54763 -312.54763 -2.1991113 -1.4861804 -2.4088583 -2.7022952 -312.54763 0 1185200 -312.54764 -312.54764 1.837755 0.16433338 5.1976223 0.15130934 -312.54764 0 1185300 -312.54764 -312.54764 0.93168316 0.87627598 0.60140824 1.3173653 -312.54764 0 1185400 -312.54764 -312.54764 0.58825111 0.52595335 0.3268778 0.91192217 -312.54764 0 1185500 -312.54764 -312.54764 0.069783509 0.19201094 0.16106856 -0.14372897 -312.54764 0 1185600 -312.54764 -312.54764 0.042151418 0.058363759 0.15201067 -0.083920176 -312.54764 0 1185700 -312.54764 -312.54764 0.016198342 0.049328831 0.019768475 -0.020502281 -312.54764 0 1185800 -312.54764 -312.54764 0.0050344194 0.0056689683 0.0047108439 0.004723446 -312.54764 0 1185900 -312.54764 -312.54764 -0.00046548416 -0.0005666278 -0.00038401338 -0.00044581129 -312.54764 0 1186000 -312.54764 -312.54764 -3.6687173e-08 3.2226829e-07 -4.5919337e-07 2.6863562e-08 -312.54764 0 1186094 -312.54764 -312.54764 -9.2243113e-09 -1.3635557e-08 -9.4237186e-09 -4.6136583e-09 -312.54764 0 Loop time of 16.9475 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.547455172 -312.547643411 -312.547643411 Force two-norm initial, final = 0.214235 2.36981e-11 Force max component initial, final = 0.184001 1.65664e-11 Final line search alpha, max atom move = 1 1.65664e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.551 | 15.551 | 15.551 | 0.0 | 91.76 Neigh | 0.14083 | 0.14083 | 0.14083 | 0.0 | 0.83 Comm | 0.25131 | 0.25131 | 0.25131 | 0.0 | 1.48 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 0.01 Other | | 1.001 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186094 -312.54161 -312.54161 19.740891 2.8803989 10.897257 45.445017 -312.54161 0 1186100 -312.54163 -312.54163 0.8866505 1.919421 0.37100484 0.36952564 -312.54163 0 1186200 -312.54164 -312.54164 -0.34381148 -0.62552273 -0.36003697 -0.045874748 -312.54164 0 1186300 -312.54164 -312.54164 -0.46346498 -0.5462848 -0.21481402 -0.62929612 -312.54164 0 1186400 -312.54164 -312.54164 -0.17836269 -0.13180868 -0.2452243 -0.15805509 -312.54164 0 1186500 -312.54164 -312.54164 -0.06071334 0.35205556 -0.28319984 -0.25099574 -312.54164 0 1186559 -312.54164 -312.54164 0.00046294346 0.0083046121 0.0020899152 -0.009005697 -312.54164 0 Loop time of 7.62889 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 = -312.541611188 -312.541637988 -312.541637988 Force two-norm initial, final = 0.060872 1.96673e-05 Force max component initial, final = 0.0552101 1.09409e-05 Final line search alpha, max atom move = 1 1.09409e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0076 | 7.0076 | 7.0076 | 0.0 | 91.86 Neigh | 0.047676 | 0.047676 | 0.047676 | 0.0 | 0.62 Comm | 0.18389 | 0.18389 | 0.18389 | 0.0 | 2.41 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.01 Other | | 0.3886 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186559 -312.55182 -312.55182 -54.204733 -38.187829 -22.581835 -101.84454 -312.55182 0 1186600 -312.55189 -312.55189 1.5234264 -1.4988184 1.3457776 4.7233201 -312.55189 0 1186700 -312.5519 -312.5519 -0.31464595 -0.40965212 -0.23261782 -0.30166791 -312.5519 0 1186800 -312.5519 -312.5519 -0.10768687 -0.13435813 -0.13292831 -0.055774167 -312.5519 0 1186900 -312.5519 -312.5519 0.080424529 -0.036594432 0.16676999 0.11109803 -312.5519 0 1187000 -312.5519 -312.5519 -0.036155552 -0.074678044 -0.025160271 -0.0086283395 -312.5519 0 1187100 -312.5519 -312.5519 0.0071689878 -0.022449431 0.023529751 0.020426643 -312.5519 0 1187200 -312.5519 -312.5519 0.0058713102 0.0032843521 0.010375988 0.0039535908 -312.5519 0 1187283 -312.5519 -312.5519 0.022952283 0.02249443 0.030772705 0.015589715 -312.5519 0 Loop time of 11.9795 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.551824305 -312.55189904 -312.55189904 Force two-norm initial, final = 0.138178 5.02778e-05 Force max component initial, final = 0.123732 3.73832e-05 Final line search alpha, max atom move = 1 3.73832e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.921 | 10.921 | 10.921 | 0.0 | 91.16 Neigh | 0.077074 | 0.077074 | 0.077074 | 0.0 | 0.64 Comm | 0.29198 | 0.29198 | 0.29198 | 0.0 | 2.44 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.01 Other | | 0.688 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 1187283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187283 -312.57886 -312.57886 -76.027541 29.059397 -48.572915 -208.56911 -312.57886 0 1187300 -312.57909 -312.57909 10.584011 15.204432 21.752149 -5.2045479 -312.57909 0 1187400 -312.57913 -312.57913 -2.5507355 1.709166 -5.7746003 -3.5867723 -312.57913 0 1187500 -312.57913 -312.57913 -0.98899324 -1.4274329 -0.34075616 -1.1987907 -312.57913 0 1187600 -312.57913 -312.57913 -0.26580307 0.2029181 -0.49882118 -0.50150611 -312.57913 0 1187700 -312.57913 -312.57913 0.020580397 0.022156014 -0.059756494 0.09934167 -312.57913 0 1187731 -312.57913 -312.57913 0.0082973951 0.016158534 0.019426498 -0.010692847 -312.57913 0 Loop time of 7.53429 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.578858889 -312.579134257 -312.579134257 Force two-norm initial, final = 0.269982 5.24959e-05 Force max component initial, final = 0.253374 2.35976e-05 Final line search alpha, max atom move = 1 2.35976e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9435 | 6.9435 | 6.9435 | 0.0 | 92.16 Neigh | 0.13681 | 0.13681 | 0.13681 | 0.0 | 1.82 Comm | 0.066893 | 0.066893 | 0.066893 | 0.0 | 0.89 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.3861 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187731 -312.62083 -312.62083 -54.138919 174.2209 -66.237323 -270.40033 -312.62083 0 1187800 -312.62138 -312.62138 -10.029099 -5.0111883 -15.740456 -9.3356532 -312.62138 0 1187900 -312.62139 -312.62139 -2.7652418 -4.2928318 -4.1968247 0.1939311 -312.62139 0 1188000 -312.62139 -312.62139 0.12274741 0.26433951 0.098965966 0.0049367594 -312.62139 0 1188100 -312.62139 -312.62139 0.030351292 0.065555626 -0.078901759 0.10440001 -312.62139 0 1188170 -312.62139 -312.62139 0.0057811245 0.028035056 0.018524509 -0.029216192 -312.62139 0 Loop time of 7.40478 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.620834639 -312.621390952 -312.621390952 Force two-norm initial, final = 0.409535 5.43186e-05 Force max component initial, final = 0.32845 3.54908e-05 Final line search alpha, max atom move = 1 3.54908e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7222 | 6.7222 | 6.7222 | 0.0 | 90.78 Neigh | 0.25064 | 0.25064 | 0.25064 | 0.0 | 3.38 Comm | 0.066308 | 0.066308 | 0.066308 | 0.0 | 0.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.017149 | 0.017149 | 0.017149 | 0.0 | 0.23 Other | | 0.3484 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 40 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 : 1188170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188170 -312.6749 -312.6749 -81.413903 201.86162 -92.287206 -353.81612 -312.6749 0 1188200 -312.67577 -312.67577 11.739293 24.084201 11.338114 -0.20443615 -312.67577 0 1188300 -312.67587 -312.67587 2.4891351 -0.93198078 1.636761 6.7626252 -312.67587 0 1188400 -312.67587 -312.67587 0.47485465 0.20321538 0.35318286 0.86816572 -312.67587 0 1188500 -312.67587 -312.67587 -0.0088243454 -0.018269252 -0.0048469565 -0.0033568275 -312.67587 0 1188600 -312.67587 -312.67587 -2.2880062e-08 2.0759235e-07 6.5588954e-08 -3.4182149e-07 -312.67587 0 1188700 -312.67587 -312.67587 4.0213223e-08 1.7017845e-08 7.5306147e-08 2.8315678e-08 -312.67587 0 Loop time of 9.05686 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.674901424 -312.675873549 -312.675873549 Force two-norm initial, final = 0.521894 1.0264e-10 Force max component initial, final = 0.429736 9.14615e-11 Final line search alpha, max atom move = 1 9.14615e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9937 | 7.9937 | 7.9937 | 0.0 | 88.26 Neigh | 0.2747 | 0.2747 | 0.2747 | 0.0 | 3.03 Comm | 0.20798 | 0.20798 | 0.20798 | 0.0 | 2.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.01 Other | | 0.5792 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 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 : 1188700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188700 -312.73896 -312.73896 -92.940177 246.86051 -112.78867 -412.89237 -312.73896 0 1188800 -312.74028 -312.74028 -11.419539 4.5728558 -24.954359 -13.877115 -312.74028 0 1188900 -312.74031 -312.74031 0.49530537 -0.96384581 1.1724646 1.2772973 -312.74031 0 1189000 -312.74031 -312.74031 0.55925417 1.1167454 -0.15647982 0.71749696 -312.74031 0 1189100 -312.74032 -312.74032 -0.7682499 0.17924531 -1.1234887 -1.3605063 -312.74032 0 1189200 -312.74032 -312.74032 -0.004538538 -0.021213263 -0.0031068289 0.010704478 -312.74032 0 1189300 -312.74032 -312.74032 -0.0011917268 -0.00039082837 -0.0021159537 -0.0010683982 -312.74032 0 1189400 -312.74032 -312.74032 -5.8941896e-07 -5.2888484e-07 -9.043024e-07 -3.3506964e-07 -312.74032 0 1189500 -312.74032 -312.74032 1.6546756e-08 9.0909302e-09 2.4490568e-08 1.6058768e-08 -312.74032 0 1189600 -312.74032 -312.74032 -1.1796384e-09 -2.1931817e-09 -4.2806684e-09 2.9349349e-09 -312.74032 0 1189665 -312.74032 -312.74032 5.3612077e-09 1.366707e-08 4.3443647e-09 -1.9278112e-09 -312.74032 0 Loop time of 16.2619 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.738957189 -312.740315305 -312.740315305 Force two-norm initial, final = 0.617151 1.78132e-11 Force max component initial, final = 0.501424 1.65915e-11 Final line search alpha, max atom move = 1 1.65915e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.599 | 14.599 | 14.599 | 0.0 | 89.77 Neigh | 0.42278 | 0.42278 | 0.42278 | 0.0 | 2.60 Comm | 0.25164 | 0.25164 | 0.25164 | 0.0 | 1.55 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 0.01 Other | | 0.9864 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 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 : 1189665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189665 -312.80853 -312.80853 -71.361212 332.97409 -110.47435 -436.58338 -312.80853 0 1189700 -312.80997 -312.80997 -19.146892 -14.581965 21.873532 -64.732242 -312.80997 0 1189800 -312.8101 -312.8101 -1.0758687 10.895549 -11.949628 -2.1735277 -312.8101 0 1189900 -312.81011 -312.81011 -1.752156 -0.92869034 -1.266659 -3.0611185 -312.81011 0 1190000 -312.81011 -312.81011 -0.87411459 -0.25409486 -0.68532453 -1.6829244 -312.81011 0 1190100 -312.81011 -312.81011 0.60476629 1.0627798 0.4907504 0.26076869 -312.81011 0 1190200 -312.81011 -312.81011 0.02925657 0.019180141 0.025267044 0.043322526 -312.81011 0 1190300 -312.81011 -312.81011 0.016903166 0.063562027 -0.025399159 0.012546629 -312.81011 0 1190400 -312.81011 -312.81011 0.00055857567 0.0096106135 -0.0094709847 0.0015360982 -312.81011 0 1190500 -312.81011 -312.81011 1.1363378e-06 -8.4025874e-07 4.3084753e-06 -5.9203102e-08 -312.81011 0 1190600 -312.81011 -312.81011 -5.0101974e-09 -1.3772664e-08 1.6113235e-08 -1.7371164e-08 -312.81011 0 1190700 -312.81011 -312.81011 -6.1752685e-10 -6.1413711e-10 1.9176149e-09 -3.1560583e-09 -312.81011 0 1190704 -312.81011 -312.81011 2.6156435e-10 2.87297e-09 9.3669438e-10 -3.0249713e-09 -312.81011 0 Loop time of 17.5338 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.808526275 -312.810108563 -312.810108563 Force two-norm initial, final = 0.697303 5.73839e-12 Force max component initial, final = 0.530117 3.67362e-12 Final line search alpha, max atom move = 1 3.67362e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.782 | 15.782 | 15.782 | 0.0 | 90.01 Neigh | 0.48607 | 0.48607 | 0.48607 | 0.0 | 2.77 Comm | 0.31365 | 0.31365 | 0.31365 | 0.0 | 1.79 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 0.01 Other | | 0.9497 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 1190704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190704 -312.87931 -312.87931 -99.198515 311.08363 -140.73714 -467.94204 -312.87931 0 1190800 -312.88105 -312.88105 6.2788142 8.4754387 7.7262308 2.634773 -312.88105 0 1190900 -312.88106 -312.88106 -0.74984913 -1.9990739 1.3027635 -1.553237 -312.88106 0 1191000 -312.88106 -312.88106 -0.19077032 0.78464467 -1.661268 0.30431236 -312.88106 0 1191100 -312.88106 -312.88106 0.56996426 0.78005438 0.97932769 -0.049489292 -312.88106 0 1191200 -312.88106 -312.88106 0.0701365 0.18767485 0.30081958 -0.27808493 -312.88106 0 1191300 -312.88106 -312.88106 -0.012204739 0.022996582 0.0098292368 -0.069440036 -312.88106 0 1191396 -312.88106 -312.88106 -0.016403449 -0.015787191 -0.012232728 -0.021190427 -312.88106 0 Loop time of 11.6506 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.879307601 -312.881059176 -312.881059176 Force two-norm initial, final = 0.720893 3.74205e-05 Force max component initial, final = 0.568128 2.57309e-05 Final line search alpha, max atom move = 1 2.57309e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 91.02 Neigh | 0.23634 | 0.23634 | 0.23634 | 0.0 | 2.03 Comm | 0.16602 | 0.16602 | 0.16602 | 0.0 | 1.42 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.01 Other | | 0.6419 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 52 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 : 1191396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191396 -312.94497 -312.94497 -105.3778 283.20951 -163.98676 -435.35614 -312.94497 0 1191400 -312.94588 -312.94588 160.8188 247.57127 -1.2684978 236.15363 -312.94588 0 1191500 -312.94651 -312.94651 2.532833 -9.3519629 14.49638 2.4540815 -312.94651 0 1191600 -312.94652 -312.94652 -0.22670087 -0.093126114 -0.81224804 0.22527154 -312.94652 0 1191700 -312.94652 -312.94652 0.23853054 0.25081261 0.35893353 0.10584547 -312.94652 0 1191800 -312.94652 -312.94652 0.099538451 0.013451617 0.15615269 0.12901104 -312.94652 0 1191900 -312.94652 -312.94652 0.0025059615 -0.010047441 0.0059356996 0.011629626 -312.94652 0 1192000 -312.94652 -312.94652 0.0014715562 0.010469202 -0.010466808 0.0044122756 -312.94652 0 1192100 -312.94652 -312.94652 0.0011963095 0.0028190772 -0.0025266496 0.0032965007 -312.94652 0 1192162 -312.94652 -312.94652 3.8126545e-07 -2.309895e-06 -2.9201507e-06 6.373842e-06 -312.94652 0 Loop time of 14.4614 on 1 procs for 766 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 = -312.944967124 -312.946521576 -312.946521576 Force two-norm initial, final = 0.677532 2.34249e-08 Force max component initial, final = 0.528485 7.73822e-09 Final line search alpha, max atom move = 1 7.73822e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.951 | 12.951 | 12.951 | 0.0 | 89.55 Neigh | 0.41837 | 0.41837 | 0.41837 | 0.0 | 2.89 Comm | 0.3107 | 0.3107 | 0.3107 | 0.0 | 2.15 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.01 Other | | 0.7797 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192162 -312.99833 -312.99833 -116.48079 216.54503 -164.45464 -401.53277 -312.99833 0 1192200 -312.99949 -312.99949 15.40087 51.40788 59.252309 -64.457578 -312.99949 0 1192300 -312.99958 -312.99958 1.4090059 -1.2976002 -0.41056794 5.9351857 -312.99958 0 1192400 -312.99958 -312.99958 -1.1857907 -0.69059391 -2.0729798 -0.79379825 -312.99958 0 1192500 -312.99958 -312.99958 -0.099234962 0.19359987 -0.1451519 -0.34615285 -312.99958 0 1192600 -312.99958 -312.99958 0.001683373 0.0013928584 0.0041178837 -0.00046062304 -312.99958 0 1192651 -312.99958 -312.99958 -2.4321468e-05 -0.00017958613 -0.0001795215 0.00028614323 -312.99958 0 Loop time of 8.51885 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.998331381 -312.999581447 -312.999581447 Force two-norm initial, final = 0.601828 6.66872e-07 Force max component initial, final = 0.487351 3.47331e-07 Final line search alpha, max atom move = 1 3.47331e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3066 | 7.3066 | 7.3066 | 0.0 | 85.77 Neigh | 0.36656 | 0.36656 | 0.36656 | 0.0 | 4.30 Comm | 0.30404 | 0.30404 | 0.30404 | 0.0 | 3.57 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.01 Other | | 0.5404 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 1192651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192651 -313.03406 -313.03406 -15.055532 266.41648 -126.92085 -184.66222 -313.03406 0 1192700 -313.03445 -313.03445 5.9651837 5.7709466 8.8685337 3.2560709 -313.03445 0 1192800 -313.03447 -313.03447 -0.92586458 2.1175311 0.46552234 -5.3606472 -313.03447 0 1192900 -313.03447 -313.03447 1.2822121 -0.014386072 3.688967 0.17205543 -313.03447 0 1193000 -313.03447 -313.03447 1.8787807 0.37489567 3.7989176 1.4625289 -313.03447 0 1193100 -313.03447 -313.03447 -0.048548541 0.26826126 0.31655616 -0.73046304 -313.03447 0 1193200 -313.03447 -313.03447 0.018487665 0.15531929 -0.00031113308 -0.099545158 -313.03447 0 1193300 -313.03447 -313.03447 -0.26215343 -0.19326621 -0.35647681 -0.23671727 -313.03447 0 1193400 -313.03447 -313.03447 0.018722777 -0.0028331236 0.033124591 0.025876865 -313.03447 0 1193500 -313.03447 -313.03447 0.0010257691 0.0015500218 -0.011405291 0.012932577 -313.03447 0 1193574 -313.03447 -313.03447 8.5023562e-05 -0.00011224602 5.4281171e-05 0.00031303553 -313.03447 0 Loop time of 15.5574 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.034058442 -313.034473843 -313.034473843 Force two-norm initial, final = 0.429355 4.1396e-07 Force max component initial, final = 0.323297 3.79909e-07 Final line search alpha, max atom move = 1 3.79909e-07 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.184 | 14.184 | 14.184 | 0.0 | 91.17 Neigh | 0.25298 | 0.25298 | 0.25298 | 0.0 | 1.63 Comm | 0.32142 | 0.32142 | 0.32142 | 0.0 | 2.07 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.01 Other | | 0.797 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193574 -313.04518 -313.04518 -26.569138 170.17157 -112.4966 -137.38238 -313.04518 0 1193600 -313.04529 -313.04529 8.3632337 -1.4910278 24.079954 2.5007752 -313.04529 0 1193700 -313.04532 -313.04532 0.86741014 -2.26486 1.2829202 3.5841702 -313.04532 0 1193800 -313.04532 -313.04532 2.6661827 2.8269006 2.5390191 2.6326284 -313.04532 0 1193900 -313.04532 -313.04532 0.080619382 -0.29810975 0.372305 0.16766289 -313.04532 0 1194000 -313.04532 -313.04532 -0.003471706 -0.010845978 0.036878856 -0.036447997 -313.04532 0 1194100 -313.04532 -313.04532 0.006737395 0.019710029 -0.00020067814 0.00070283421 -313.04532 0 1194168 -313.04532 -313.04532 0.00053353375 0.00041081291 0.0008209511 0.00036883725 -313.04532 0 Loop time of 10.1088 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.045176574 -313.045321378 -313.045321378 Force two-norm initial, final = 0.300085 1.22874e-06 Force max component initial, final = 0.206499 9.96288e-07 Final line search alpha, max atom move = 1 9.96288e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2049 | 9.2049 | 9.2049 | 0.0 | 91.06 Neigh | 0.24577 | 0.24577 | 0.24577 | 0.0 | 2.43 Comm | 0.16955 | 0.16955 | 0.16955 | 0.0 | 1.68 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.21 Other | | 0.4667 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 58 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 : 1194168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194168 -313.02793 -313.02793 21.685332 65.380229 -105.92439 105.60015 -313.02793 0 1194200 -313.02804 -313.02804 1.7528796 1.6238391 1.6636695 1.9711301 -313.02804 0 1194300 -313.02804 -313.02804 0.93657957 0.1690438 2.8141622 -0.17346731 -313.02804 0 1194400 -313.02804 -313.02804 0.36605623 0.92629265 -0.70669775 0.87857378 -313.02804 0 1194500 -313.02805 -313.02805 0.36001818 0.64737615 0.35136312 0.081315278 -313.02805 0 1194600 -313.02805 -313.02805 -0.10307034 -0.55849599 0.0048835756 0.24440141 -313.02805 0 1194700 -313.02805 -313.02805 0.0052463969 0.00050599997 0.031265365 -0.016032174 -313.02805 0 1194781 -313.02805 -313.02805 0.032503704 0.012616119 0.036776885 0.048118106 -313.02805 0 Loop time of 10.2663 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.027925314 -313.028045302 -313.028045302 Force two-norm initial, final = 0.202473 9.6547e-05 Force max component initial, final = 0.128532 5.83857e-05 Final line search alpha, max atom move = 1 5.83857e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3471 | 9.3471 | 9.3471 | 0.0 | 91.05 Neigh | 0.10072 | 0.10072 | 0.10072 | 0.0 | 0.98 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 1.48 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.17 Other | | 0.649 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194781 -312.98153 -312.98153 58.254147 -30.113596 -79.61929 284.49533 -312.98153 0 1194800 -312.98214 -312.98214 -10.126681 -35.48156 41.230861 -36.129343 -312.98214 0 1194900 -312.98231 -312.98231 -3.8720839 -13.601907 0.77343646 1.2122184 -312.98231 0 1195000 -312.98232 -312.98232 -0.53669951 -0.63427166 -1.4071897 0.43136279 -312.98232 0 1195100 -312.98232 -312.98232 0.67241181 1.1705365 0.6024542 0.24424476 -312.98232 0 1195200 -312.98232 -312.98232 -0.0067816946 0.0043381677 -0.11970092 0.095017673 -312.98232 0 1195300 -312.98232 -312.98232 0.0015040472 -0.00059229206 0.018126169 -0.013021735 -312.98232 0 1195400 -312.98232 -312.98232 0.0016407961 0.0025983453 -0.0051668693 0.0074909123 -312.98232 0 1195500 -312.98232 -312.98232 5.5101602e-06 -5.7511814e-05 -6.6543066e-05 0.00014058536 -312.98232 0 1195600 -312.98232 -312.98232 2.4084882e-08 3.347003e-09 1.1743084e-08 5.7164561e-08 -312.98232 0 1195700 -312.98232 -312.98232 -4.8715795e-08 -1.006627e-09 -6.5390052e-08 -7.9750707e-08 -312.98232 0 1195777 -312.98232 -312.98232 3.560685e-09 3.795855e-09 5.129183e-09 1.7570171e-09 -312.98232 0 Loop time of 16.9099 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.981534993 -312.982316734 -312.982316734 Force two-norm initial, final = 0.374702 1.55048e-11 Force max component initial, final = 0.345225 6.22525e-12 Final line search alpha, max atom move = 1 6.22525e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.179 | 15.179 | 15.179 | 0.0 | 89.76 Neigh | 0.5669 | 0.5669 | 0.5669 | 0.0 | 3.35 Comm | 0.2541 | 0.2541 | 0.2541 | 0.0 | 1.50 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0019755 | 0.0019755 | 0.0019755 | 0.0 | 0.01 Other | | 0.9074 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 94 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 : 1195777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195777 -312.91056 -312.91056 116.47469 -83.349804 -17.609095 450.38297 -312.91056 0 1195800 -312.912 -312.912 -3.7889123 -9.6863129 -5.7400737 4.0596497 -312.912 0 1195900 -312.91218 -312.91218 -2.7696894 -3.5618174 -7.2351978 2.4879472 -312.91218 0 1196000 -312.91219 -312.91219 0.9098027 0.96716283 0.56062396 1.2016213 -312.91219 0 1196100 -312.91219 -312.91219 0.018836852 -0.14192212 -0.68112091 0.87955359 -312.91219 0 1196200 -312.91219 -312.91219 0.27759788 0.37487784 0.68823518 -0.23031938 -312.91219 0 1196300 -312.91219 -312.91219 0.01862911 0.03003468 0.0080867287 0.017765921 -312.91219 0 1196400 -312.91219 -312.91219 0.0013351126 0.0021053914 0.0011205015 0.00077944497 -312.91219 0 1196459 -312.91219 -312.91219 -0.00012341563 -0.00073090353 0.00023969976 0.00012095689 -312.91219 0 Loop time of 11.7009 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.910563153 -312.912186611 -312.912186611 Force two-norm initial, final = 0.579222 1.03809e-06 Force max component initial, final = 0.546599 8.87302e-07 Final line search alpha, max atom move = 1 8.87302e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.467 | 10.467 | 10.467 | 0.0 | 89.46 Neigh | 0.36253 | 0.36253 | 0.36253 | 0.0 | 3.10 Comm | 0.21274 | 0.21274 | 0.21274 | 0.0 | 1.82 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.19 Other | | 0.6361 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196459 -312.8215 -312.8215 206.72758 -110.49526 21.268749 709.40925 -312.8215 0 1196500 -312.82439 -312.82439 7.0978941 15.847958 9.3548115 -3.9090876 -312.82439 0 1196600 -312.82462 -312.82462 0.094540139 -0.099062958 -0.58147607 0.96415944 -312.82462 0 1196700 -312.82462 -312.82462 -0.027221489 0.0085674273 0.017118975 -0.10735087 -312.82462 0 1196800 -312.82462 -312.82462 -0.0080740955 -0.013672838 0.030545818 -0.041095266 -312.82462 0 1196900 -312.82462 -312.82462 -1.4810713e-08 2.291433e-05 2.3369639e-05 -4.6328402e-05 -312.82462 0 1196976 -312.82462 -312.82462 8.001415e-08 1.0088799e-07 1.3041802e-07 8.7364422e-09 -312.82462 0 Loop time of 8.84431 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.821495097 -312.824622755 -312.824622755 Force two-norm initial, final = 0.897331 2.69911e-10 Force max component initial, final = 0.861102 1.58344e-10 Final line search alpha, max atom move = 1 1.58344e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9853 | 7.9853 | 7.9853 | 0.0 | 90.29 Neigh | 0.27447 | 0.27447 | 0.27447 | 0.0 | 3.10 Comm | 0.15359 | 0.15359 | 0.15359 | 0.0 | 1.74 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.4298 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1196976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196976 -312.72209 -312.72209 141.21055 -223.0802 -34.013771 680.72562 -312.72209 0 1197000 -312.72514 -312.72514 56.929367 59.233584 98.206735 13.347781 -312.72514 0 1197100 -312.72545 -312.72545 3.2790085 0.23697985 -3.92752 13.527565 -312.72545 0 1197200 -312.72546 -312.72546 0.64060384 -0.90766342 2.0325059 0.79696902 -312.72546 0 1197300 -312.72546 -312.72546 -0.20695287 -0.31330627 0.02529993 -0.33285228 -312.72546 0 1197400 -312.72546 -312.72546 -0.016318505 -0.0053409467 -0.029412392 -0.014202177 -312.72546 0 1197500 -312.72546 -312.72546 -0.0036757551 -0.0072550727 -0.0065788693 0.0028066768 -312.72546 0 1197516 -312.72546 -312.72546 -2.6159739e-05 6.2603318e-05 -0.00016558374 2.4501202e-05 -312.72546 0 Loop time of 9.26911 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.722086704 -312.725458185 -312.725458185 Force two-norm initial, final = 0.901132 1.20236e-06 Force max component initial, final = 0.826525 2.85002e-07 Final line search alpha, max atom move = 1 2.85002e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1576 | 8.1576 | 8.1576 | 0.0 | 88.01 Neigh | 0.34161 | 0.34161 | 0.34161 | 0.0 | 3.69 Comm | 0.27011 | 0.27011 | 0.27011 | 0.0 | 2.91 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.01 Other | | 0.4985 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 80 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 : 1197516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197516 -312.6177 -312.6177 121.76165 -300.84286 -26.937646 693.06545 -312.6177 0 1197600 -312.62122 -312.62122 5.4345537 8.9880798 3.3112683 4.0043131 -312.62122 0 1197700 -312.62125 -312.62125 0.97084382 1.4979311 -0.085061875 1.4996622 -312.62125 0 1197800 -312.62125 -312.62125 0.016286694 0.027903917 0.011830449 0.009125717 -312.62125 0 1197900 -312.62125 -312.62125 -0.0026713443 -0.014252771 0.012119693 -0.0058809545 -312.62125 0 1197972 -312.62125 -312.62125 -0.00051011484 -0.0013064193 0.00037672394 -0.00060064917 -312.62125 0 Loop time of 7.94322 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.617702679 -312.621249755 -312.621249755 Force two-norm initial, final = 0.949529 1.82238e-06 Force max component initial, final = 0.841685 1.5873e-06 Final line search alpha, max atom move = 1 1.5873e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0477 | 7.0477 | 7.0477 | 0.0 | 88.73 Neigh | 0.3347 | 0.3347 | 0.3347 | 0.0 | 4.21 Comm | 0.14337 | 0.14337 | 0.14337 | 0.0 | 1.80 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.01 Other | | 0.4165 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 80 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 : 1197972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197972 -312.6673 -312.6673 -57.554668 9.8140859 117.76029 -300.23839 -312.6673 0 1198000 -312.6679 -312.6679 4.2866736 -12.518066 2.4093488 22.968738 -312.6679 0 1198100 -312.668 -312.668 1.7117035 -4.1461257 6.1378717 3.1433647 -312.668 0 1198200 -312.66801 -312.66801 0.01118317 0.79374039 -0.48530866 -0.27488222 -312.66801 0 1198300 -312.66801 -312.66801 -0.11994744 0.065303453 -0.28692727 -0.13821851 -312.66801 0 1198400 -312.66801 -312.66801 -0.038618258 -0.066145146 0.0011072244 -0.050816851 -312.66801 0 1198456 -312.66801 -312.66801 -0.0025153381 0.0054901567 -0.00079956381 -0.012236607 -312.66801 0 Loop time of 8.43108 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.667298755 -312.668007224 -312.668007224 Force two-norm initial, final = 0.406043 1.68583e-05 Force max component initial, final = 0.364691 1.48647e-05 Final line search alpha, max atom move = 1 1.48647e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3401 | 7.3401 | 7.3401 | 0.0 | 87.06 Neigh | 0.42522 | 0.42522 | 0.42522 | 0.0 | 5.04 Comm | 0.20655 | 0.20655 | 0.20655 | 0.0 | 2.45 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.01 Other | | 0.4581 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 85 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 : 1198456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198456 -312.56589 -312.56589 129.75926 -307.92118 35.854621 661.34434 -312.56589 0 1198500 -312.56894 -312.56894 -1.3750809 -62.649199 25.193679 33.330277 -312.56894 0 1198600 -312.56907 -312.56907 0.67749943 2.7740285 -0.41605124 -0.32547901 -312.56907 0 1198700 -312.56907 -312.56907 -0.15405891 -0.027271578 -0.96351181 0.52860666 -312.56907 0 1198800 -312.56907 -312.56907 0.42682117 0.085177308 0.4897095 0.7055767 -312.56907 0 1198888 -312.56907 -312.56907 -0.0027736666 -0.0070823486 0.0036175554 -0.0048562068 -312.56907 0 Loop time of 7.50464 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.565885388 -312.569068254 -312.569068254 Force two-norm initial, final = 0.9162 1.40895e-05 Force max component initial, final = 0.80324 8.606e-06 Final line search alpha, max atom move = 1 8.606e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5636 | 6.5636 | 6.5636 | 0.0 | 87.46 Neigh | 0.36929 | 0.36929 | 0.36929 | 0.0 | 4.92 Comm | 0.27191 | 0.27191 | 0.27191 | 0.0 | 3.62 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.01 Other | | 0.2988 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198888 -312.47227 -312.47227 178.08425 -232.62368 71.995834 694.88059 -312.47227 0 1198900 -312.47471 -312.47471 -93.614407 38.837346 -29.488101 -290.19247 -312.47471 0 1199000 -312.47548 -312.47548 -16.533351 -5.7337105 -59.560575 15.694231 -312.47548 0 1199100 -312.4755 -312.4755 2.0020999 2.1119355 2.4173831 1.476981 -312.4755 0 1199200 -312.4755 -312.4755 0.0094251679 0.011432093 -0.019447517 0.036290928 -312.4755 0 1199300 -312.4755 -312.4755 0.15477947 0.06211349 0.23360977 0.16861514 -312.4755 0 1199400 -312.4755 -312.4755 0.00025681679 0.0002276856 0.00021043457 0.00033233019 -312.4755 0 1199408 -312.4755 -312.4755 -0.00020656612 -9.4501571e-05 -0.00012653686 -0.00039865992 -312.4755 0 Loop time of 9.09772 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 = -312.472271068 -312.475499661 -312.475499661 Force two-norm initial, final = 0.921792 1.0179e-06 Force max component initial, final = 0.844144 4.84243e-07 Final line search alpha, max atom move = 1 4.84243e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8886 | 7.8886 | 7.8886 | 0.0 | 86.71 Neigh | 0.53974 | 0.53974 | 0.53974 | 0.0 | 5.93 Comm | 0.23355 | 0.23355 | 0.23355 | 0.0 | 2.57 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.4346 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 1199408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199408 -312.3904 -312.3904 190.07733 -194.26478 70.603148 693.89362 -312.3904 0 1199500 -312.39312 -312.39312 15.535028 33.797686 10.643054 2.1643451 -312.39312 0 1199600 -312.39315 -312.39315 0.12647082 0.64700529 0.3116918 -0.57928464 -312.39315 0 1199700 -312.39315 -312.39315 -0.11172317 -0.14505671 -0.0082435203 -0.18186928 -312.39315 0 1199800 -312.39315 -312.39315 -0.015456683 -0.041120394 0.0058134332 -0.011063088 -312.39315 0 1199837 -312.39315 -312.39315 0.0020387462 0.013191235 0.027881255 -0.034956252 -312.39315 0 Loop time of 7.47072 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.390399531 -312.393149647 -312.393149647 Force two-norm initial, final = 0.902947 5.6764e-05 Force max component initial, final = 0.843191 4.24739e-05 Final line search alpha, max atom move = 1 4.24739e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5461 | 6.5461 | 6.5461 | 0.0 | 87.62 Neigh | 0.4186 | 0.4186 | 0.4186 | 0.0 | 5.60 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 1.68 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.021209 | 0.021209 | 0.021209 | 0.0 | 0.28 Other | | 0.359 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199837 -312.32249 -312.32249 131.72602 -198.25533 19.099536 574.33385 -312.32249 0 1199900 -312.3243 -312.3243 -1.8887775 -0.67274805 -0.19352433 -4.80006 -312.3243 0 1200000 -312.32436 -312.32436 -1.0046872 -0.10433543 -0.72635459 -2.1833717 -312.32436 0 1200100 -312.32437 -312.32437 0.16106022 1.0394048 -0.56816788 0.011943734 -312.32437 0 1200200 -312.32437 -312.32437 0.13550288 0.058936122 0.56928769 -0.22171518 -312.32437 0 1200300 -312.32437 -312.32437 0.43497871 1.2071294 0.43938986 -0.34158317 -312.32437 0 1200400 -312.32437 -312.32437 -0.025060312 -0.019408144 -0.032274113 -0.023498677 -312.32437 0 1200500 -312.32437 -312.32437 0.0044715399 0.0024953546 0.0034319766 0.0074872886 -312.32437 0 1200600 -312.32437 -312.32437 -0.00046825876 -0.00025071677 -0.00070550867 -0.00044855082 -312.32437 0 1200700 -312.32437 -312.32437 1.0583931e-09 1.8027116e-08 -1.920794e-08 4.3560032e-09 -312.32437 0 1200780 -312.32437 -312.32437 1.3158518e-09 -1.9641411e-08 1.6702303e-08 6.886664e-09 -312.32437 0 Loop time of 15.8028 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.322489305 -312.324366424 -312.324366424 Force two-norm initial, final = 0.757281 3.44998e-11 Force max component initial, final = 0.69811 2.3883e-11 Final line search alpha, max atom move = 1 2.3883e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.247 | 14.247 | 14.247 | 0.0 | 90.15 Neigh | 0.34919 | 0.34919 | 0.34919 | 0.0 | 2.21 Comm | 0.24555 | 0.24555 | 0.24555 | 0.0 | 1.55 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 0.01 Other | | 0.9591 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 73 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 : 1200780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200780 -312.27059 -312.27059 42.751416 -212.60613 9.6492019 331.21118 -312.27059 0 1200800 -312.27134 -312.27134 16.534357 -0.83163251 30.486558 19.948147 -312.27134 0 1200900 -312.27144 -312.27144 -2.0695522 -5.7021384 0.84886494 -1.355383 -312.27144 0 1201000 -312.27145 -312.27145 -0.21332285 -0.16151773 -0.33434761 -0.1441032 -312.27145 0 1201100 -312.27145 -312.27145 -0.021412012 -0.019166529 -0.0026073374 -0.042462171 -312.27145 0 1201110 -312.27145 -312.27145 -0.0091438893 -0.029468251 -0.01501256 0.017049144 -312.27145 0 Loop time of 5.77179 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.270589543 -312.271445694 -312.271445694 Force two-norm initial, final = 0.493822 6.85904e-05 Force max component initial, final = 0.402676 3.58349e-05 Final line search alpha, max atom move = 1 3.58349e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9786 | 4.9786 | 4.9786 | 0.0 | 86.26 Neigh | 0.4363 | 0.4363 | 0.4363 | 0.0 | 7.56 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 2.08 Output | 0.020492 | 0.020492 | 0.020492 | 0.0 | 0.36 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.01 Other | | 0.2159 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1201110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201110 -312.23504 -312.23504 60.927611 -86.050554 18.31362 250.51977 -312.23504 0 1201200 -312.23548 -312.23548 0.21810006 0.22024515 0.28222741 0.15182761 -312.23548 0 1201300 -312.23548 -312.23548 -0.20730865 -0.02380151 -0.028334443 -0.56978999 -312.23548 0 1201400 -312.23548 -312.23548 0.139524 0.2882466 0.16214694 -0.03182154 -312.23548 0 1201500 -312.23548 -312.23548 -0.032538558 -0.52766683 0.67042795 -0.2403768 -312.23548 0 1201600 -312.23548 -312.23548 -0.0057339653 0.0044085619 -0.018365712 -0.0032447455 -312.23548 0 1201700 -312.23548 -312.23548 0.0046994171 0.0047391678 0.0067199022 0.0026391814 -312.23548 0 1201742 -312.23548 -312.23548 0.00010242046 0.00053793401 4.4145966e-05 -0.0002748186 -312.23548 0 Loop time of 10.4437 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.235041013 -312.235478502 -312.235478502 Force two-norm initial, final = 0.333909 1.17155e-06 Force max component initial, final = 0.304599 6.54161e-07 Final line search alpha, max atom move = 1 6.54161e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5527 | 9.5527 | 9.5527 | 0.0 | 91.47 Neigh | 0.085128 | 0.085128 | 0.085128 | 0.0 | 0.82 Comm | 0.23449 | 0.23449 | 0.23449 | 0.0 | 2.25 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.5699 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 32 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 : 1201742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201742 -312.2182 -312.2182 -18.10079 -78.647955 2.9752243 21.370359 -312.2182 0 1201800 -312.21827 -312.21827 2.508666 5.4924737 -0.07783581 2.1113602 -312.21827 0 1201900 -312.21827 -312.21827 -0.82619991 -1.5569686 -0.51934903 -0.40228212 -312.21827 0 1202000 -312.21827 -312.21827 -0.27080198 -0.11786014 -0.18364218 -0.51090363 -312.21827 0 1202100 -312.21827 -312.21827 -0.28090142 -0.10950246 -0.75602971 0.022827922 -312.21827 0 1202200 -312.21827 -312.21827 0.4143747 1.0316705 0.15389139 0.057562216 -312.21827 0 1202300 -312.21827 -312.21827 0.035526986 -0.17407057 0.057027503 0.22362402 -312.21827 0 1202383 -312.21827 -312.21827 -0.025813401 -0.037782053 -0.037559925 -0.0020982261 -312.21827 0 Loop time of 10.5936 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.218199671 -312.218272716 -312.218272716 Force two-norm initial, final = 0.106392 7.15877e-05 Force max component initial, final = 0.0956352 4.59442e-05 Final line search alpha, max atom move = 1 4.59442e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5993 | 9.5993 | 9.5993 | 0.0 | 90.61 Neigh | 0.085482 | 0.085482 | 0.085482 | 0.0 | 0.81 Comm | 0.23397 | 0.23397 | 0.23397 | 0.0 | 2.21 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.017529 | 0.017529 | 0.017529 | 0.0 | 0.17 Other | | 0.6572 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202383 -312.21912 -312.21912 -68.020834 -54.504051 -41.847323 -107.71113 -312.21912 0 1202400 -312.21919 -312.21919 -8.6518733 -9.6211521 -22.783343 6.4488756 -312.21919 0 1202500 -312.21922 -312.21922 -0.69581437 3.053742 0.066624455 -5.2078096 -312.21922 0 1202600 -312.21922 -312.21922 0.13889249 1.8256787 -0.84581824 -0.56318298 -312.21922 0 1202700 -312.21922 -312.21922 0.039216457 0.033626136 -0.028460945 0.11248418 -312.21922 0 1202800 -312.21922 -312.21922 0.0012544363 -0.016271669 0.025580134 -0.0055451557 -312.21922 0 1202900 -312.21922 -312.21922 0.00011092351 2.0764635e-06 -0.00040922383 0.00073991789 -312.21922 0 1203000 -312.21922 -312.21922 1.1464226e-05 2.1628023e-05 3.4041445e-05 -2.1276791e-05 -312.21922 0 1203049 -312.21922 -312.21922 -1.6492166e-06 -3.6430556e-07 -1.1679145e-06 -3.4154296e-06 -312.21922 0 Loop time of 11.0222 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.21912052 -312.219221496 -312.219221496 Force two-norm initial, final = 0.157165 4.52193e-09 Force max component initial, final = 0.130973 4.15287e-09 Final line search alpha, max atom move = 1 4.15287e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9714 | 9.9714 | 9.9714 | 0.0 | 90.47 Neigh | 0.19566 | 0.19566 | 0.19566 | 0.0 | 1.78 Comm | 0.25284 | 0.25284 | 0.25284 | 0.0 | 2.29 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.01 Other | | 0.6007 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203049 -312.23945 -312.23945 -80.443566 -7.3438587 -15.938458 -218.04838 -312.23945 0 1203100 -312.23969 -312.23969 10.117888 13.79112 21.358679 -4.7961368 -312.23969 0 1203200 -312.23973 -312.23973 -0.79745113 -2.0046426 0.12592436 -0.51363518 -312.23973 0 1203300 -312.23973 -312.23973 0.15834781 1.8916891 1.7334313 -3.150077 -312.23973 0 1203400 -312.23973 -312.23973 -0.07585328 -0.080787746 -0.068680731 -0.078091364 -312.23973 0 1203494 -312.23973 -312.23973 0.051902664 0.032412387 0.096258953 0.027036652 -312.23973 0 Loop time of 7.94537 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.239453494 -312.239734565 -312.239734565 Force two-norm initial, final = 0.271419 0.000131136 Force max component initial, final = 0.265115 0.000117019 Final line search alpha, max atom move = 1 0.000117019 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.604 | 6.604 | 6.604 | 0.0 | 83.12 Neigh | 0.58051 | 0.58051 | 0.58051 | 0.0 | 7.31 Comm | 0.20207 | 0.20207 | 0.20207 | 0.0 | 2.54 Output | 0.020524 | 0.020524 | 0.020524 | 0.0 | 0.26 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.01 Other | | 0.5374 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 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 : 1203494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203494 -312.27948 -312.27948 -80.071719 82.184452 -23.820064 -298.57954 -312.27948 0 1203500 -312.27984 -312.27984 -7.814463 -15.895595 -37.341862 29.794068 -312.27984 0 1203600 -312.28002 -312.28002 12.273986 19.045771 17.321786 0.4544002 -312.28002 0 1203700 -312.28004 -312.28004 -0.65997149 0.4937239 -1.847815 -0.62582332 -312.28004 0 1203800 -312.28004 -312.28004 -0.19240096 0.068393024 -0.59537939 -0.050216517 -312.28004 0 1203900 -312.28004 -312.28004 -0.0015596654 -0.0059698095 0.029262013 -0.0279712 -312.28004 0 1204000 -312.28004 -312.28004 -0.0031798153 0.034620804 0.0059777223 -0.050137972 -312.28004 0 1204025 -312.28004 -312.28004 0.0020026615 0.0021471982 0.00029116537 0.0035696211 -312.28004 0 Loop time of 9.20269 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.279480837 -312.280037352 -312.280037352 Force two-norm initial, final = 0.388495 6.3842e-06 Force max component initial, final = 0.362964 4.33948e-06 Final line search alpha, max atom move = 1 4.33948e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.019 | 8.019 | 8.019 | 0.0 | 87.14 Neigh | 0.36104 | 0.36104 | 0.36104 | 0.0 | 3.92 Comm | 0.26988 | 0.26988 | 0.26988 | 0.0 | 2.93 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.5515 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 76 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 : 1204025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204025 -312.33591 -312.33591 -73.327171 167.92449 -10.870382 -377.03562 -312.33591 0 1204100 -312.3369 -312.3369 9.238763 2.5335395 18.614385 6.5683644 -312.3369 0 1204200 -312.33692 -312.33692 2.4444823 1.3814774 3.0290885 2.9228808 -312.33692 0 1204300 -312.33692 -312.33692 -0.015449062 0.81212384 -1.1072518 0.24878079 -312.33692 0 1204400 -312.33692 -312.33692 0.095828248 0.11484398 0.14494592 0.027694847 -312.33692 0 1204500 -312.33692 -312.33692 0.0444806 0.0066378842 0.042592362 0.084211554 -312.33692 0 1204600 -312.33692 -312.33692 0.040688641 -0.0019628031 0.096739916 0.027288811 -312.33692 0 1204700 -312.33692 -312.33692 0.019003914 0.0036595734 0.03487048 0.018481689 -312.33692 0 1204763 -312.33692 -312.33692 -0.00084735614 0.00026850909 -0.0019924803 -0.0008180972 -312.33692 0 Loop time of 12.5088 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.335913846 -312.336923537 -312.336923537 Force two-norm initial, final = 0.517661 2.82363e-06 Force max component initial, final = 0.458278 2.4216e-06 Final line search alpha, max atom move = 1 2.4216e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.136 | 11.136 | 11.136 | 0.0 | 89.02 Neigh | 0.2958 | 0.2958 | 0.2958 | 0.0 | 2.36 Comm | 0.24665 | 0.24665 | 0.24665 | 0.0 | 1.97 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.01 Other | | 0.8287 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 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 : 1204763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204763 -312.40809 -312.40809 -93.105213 212.0334 -17.947574 -473.40146 -312.40809 0 1204800 -312.4096 -312.4096 -61.832804 -103.94198 -44.020704 -37.535725 -312.4096 0 1204900 -312.40972 -312.40972 0.91049287 -0.038138203 1.525858 1.2437588 -312.40972 0 1205000 -312.40972 -312.40972 -0.0086554558 -0.52098205 0.37328621 0.12172948 -312.40972 0 1205100 -312.40972 -312.40972 0.0079181514 0.0051366162 0.0055771337 0.013040704 -312.40972 0 Loop time of 5.95777 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.408086938 -312.409717532 -312.409717532 Force two-norm initial, final = 0.650958 2.41213e-05 Force max component initial, final = 0.575334 1.58503e-05 Final line search alpha, max atom move = 1 1.58503e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2605 | 5.2605 | 5.2605 | 0.0 | 88.30 Neigh | 0.29725 | 0.29725 | 0.29725 | 0.0 | 4.99 Comm | 0.14473 | 0.14473 | 0.14473 | 0.0 | 2.43 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.021075 | 0.021075 | 0.021075 | 0.0 | 0.35 Other | | 0.2341 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1205100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205100 -312.49233 -312.49233 -106.54575 263.9509 -34.724757 -548.86338 -312.49233 0 1205200 -312.49456 -312.49456 -15.877151 -12.734206 -29.601334 -5.2959114 -312.49456 0 1205300 -312.49459 -312.49459 1.1446955 1.7706715 -0.74338244 2.4067976 -312.49459 0 1205400 -312.49459 -312.49459 0.11218912 0.066255562 -0.98385034 1.2541621 -312.49459 0 1205500 -312.49459 -312.49459 -0.2308806 0.12044366 -0.41869645 -0.39438902 -312.49459 0 1205585 -312.49459 -312.49459 -0.015941975 -0.01188763 -0.024312058 -0.011626236 -312.49459 0 Loop time of 8.42897 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.492334898 -312.494590559 -312.494590559 Force two-norm initial, final = 0.764744 3.72368e-05 Force max component initial, final = 0.666936 2.95393e-05 Final line search alpha, max atom move = 1 2.95393e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5124 | 7.5124 | 7.5124 | 0.0 | 89.13 Neigh | 0.33754 | 0.33754 | 0.33754 | 0.0 | 4.00 Comm | 0.12861 | 0.12861 | 0.12861 | 0.0 | 1.53 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.01 Other | | 0.4493 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1205585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205585 -312.585 -312.585 -88.023691 319.35577 -15.749073 -567.67777 -312.585 0 1205600 -312.58721 -312.58721 -50.331457 -203.18068 56.39874 -4.2124273 -312.58721 0 1205700 -312.58768 -312.58768 13.255894 21.950419 -0.89293965 18.710201 -312.58768 0 1205800 -312.58772 -312.58772 -6.7295138 -7.2371086 -10.508733 -2.4426998 -312.58772 0 1205900 -312.58772 -312.58772 -0.83795988 -2.9792457 0.24350873 0.22185732 -312.58772 0 1206000 -312.58772 -312.58772 -0.018063402 -0.29959456 0.049653561 0.19575079 -312.58772 0 1206100 -312.58772 -312.58772 0.072649709 -0.0078713029 0.09663723 0.1291832 -312.58772 0 1206200 -312.58772 -312.58772 0.036511036 -0.078105349 -0.0085057342 0.19614419 -312.58772 0 1206300 -312.58772 -312.58772 0.014070837 -0.16431718 0.13902227 0.067507413 -312.58772 0 1206400 -312.58772 -312.58772 9.7640026e-06 2.2417247e-05 6.238861e-06 6.3589999e-07 -312.58772 0 1206411 -312.58772 -312.58772 -2.6779373e-06 -1.8133413e-05 1.4146492e-05 -4.0468914e-06 -312.58772 0 Loop time of 14.2272 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.585001846 -312.587722903 -312.587722903 Force two-norm initial, final = 0.817525 1.53303e-07 Force max component initial, final = 0.689671 3.18483e-08 Final line search alpha, max atom move = 1 3.18483e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.292 | 12.292 | 12.292 | 0.0 | 86.40 Neigh | 0.6803 | 0.6803 | 0.6803 | 0.0 | 4.78 Comm | 0.3985 | 0.3985 | 0.3985 | 0.0 | 2.80 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.01 Other | | 0.8548 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 130 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206411 -312.68206 -312.68206 -91.761981 325.59931 -11.988902 -588.89635 -312.68206 0 1206500 -312.68493 -312.68493 24.503669 44.85381 4.1932288 24.463968 -312.68493 0 1206600 -312.68495 -312.68495 -0.29008567 0.17900108 -0.94090875 -0.10834935 -312.68495 0 1206700 -312.68495 -312.68495 0.14517125 0.94678797 -1.3937533 0.88247907 -312.68495 0 1206800 -312.68495 -312.68495 0.025709277 -0.016330191 0.09962277 -0.0061647476 -312.68495 0 1206900 -312.68495 -312.68495 0.024883609 0.048558704 -0.028535699 0.054627822 -312.68495 0 1207000 -312.68495 -312.68495 0.012863279 0.01820748 0.0076954484 0.012686907 -312.68495 0 1207100 -312.68495 -312.68495 0.00047786789 0.00078285595 0.00059971162 5.1036085e-05 -312.68495 0 1207200 -312.68495 -312.68495 -5.8049953e-08 -1.9003507e-06 -1.6035064e-06 3.3297073e-06 -312.68495 0 1207273 -312.68495 -312.68495 -2.4147504e-09 3.5823799e-09 -1.2616182e-08 1.7895514e-09 -312.68495 0 Loop time of 14.612 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.682058583 -312.684946484 -312.684946484 Force two-norm initial, final = 0.844923 4.48743e-11 Force max component initial, final = 0.71531 1.53233e-11 Final line search alpha, max atom move = 1 1.53233e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.259 | 13.259 | 13.259 | 0.0 | 90.74 Neigh | 0.32961 | 0.32961 | 0.32961 | 0.0 | 2.26 Comm | 0.3033 | 0.3033 | 0.3033 | 0.0 | 2.08 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.017991 | 0.017991 | 0.017991 | 0.0 | 0.12 Other | | 0.7022 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 1207273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207273 -312.77779 -312.77779 -115.68301 279.24473 -22.014775 -604.27898 -312.77779 0 1207300 -312.78051 -312.78051 -8.7620457 -14.25173 -11.394848 -0.63955868 -312.78051 0 1207400 -312.78077 -312.78077 2.3000438 2.08523 2.3522318 2.4626696 -312.78077 0 1207500 -312.78077 -312.78077 -1.3817963 -0.089689472 -1.971945 -2.0837545 -312.78077 0 1207600 -312.78077 -312.78077 0.22288569 0.3538547 0.19905934 0.11574302 -312.78077 0 1207700 -312.78077 -312.78077 -0.00053564401 0.0029609753 -0.0042181225 -0.00034978482 -312.78077 0 1207800 -312.78077 -312.78077 -3.1616306e-05 -4.7345027e-05 -2.1599009e-05 -2.5904882e-05 -312.78077 0 1207900 -312.78077 -312.78077 -7.1127293e-08 -9.9755697e-08 -8.5027542e-08 -2.859864e-08 -312.78077 0 1207954 -312.78077 -312.78077 -4.4002441e-08 -8.0034905e-08 -2.3827927e-08 -2.8144492e-08 -312.78077 0 Loop time of 11.61 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.777793729 -312.780771127 -312.780771127 Force two-norm initial, final = 0.836396 1.0814e-10 Force max component initial, final = 0.733877 9.71546e-11 Final line search alpha, max atom move = 1 9.71546e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.094 | 10.094 | 10.094 | 0.0 | 86.94 Neigh | 0.47981 | 0.47981 | 0.47981 | 0.0 | 4.13 Comm | 0.15888 | 0.15888 | 0.15888 | 0.0 | 1.37 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.01 Other | | 0.8758 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 1207954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207954 -312.86633 -312.86633 -119.22521 219.10911 0.44326594 -577.228 -312.86633 0 1208000 -312.86873 -312.86873 -16.358498 6.7382147 -56.898971 1.085264 -312.86873 0 1208100 -312.86897 -312.86897 1.0197262 -6.2196008 10.774041 -1.4952617 -312.86897 0 1208200 -312.86897 -312.86897 0.32591719 -0.75958396 0.97202347 0.76531206 -312.86897 0 1208300 -312.86898 -312.86898 0.097592422 0.21784307 -0.031319552 0.10625375 -312.86898 0 1208400 -312.86898 -312.86898 0.014125696 0.028653156 0.013742897 -1.8965816e-05 -312.86898 0 1208500 -312.86898 -312.86898 -5.5938689e-05 0.00022542297 3.0495421e-06 -0.00039628858 -312.86898 0 1208600 -312.86898 -312.86898 -1.9160031e-05 -2.6837825e-05 -1.6237856e-05 -1.4404413e-05 -312.86898 0 1208678 -312.86898 -312.86898 8.5944161e-07 9.1645049e-07 2.5841556e-06 -9.2228121e-07 -312.86898 0 Loop time of 12.4967 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.866329458 -312.868975556 -312.868975556 Force two-norm initial, final = 0.775164 3.86239e-09 Force max component initial, final = 0.700893 3.13739e-09 Final line search alpha, max atom move = 1 3.13739e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.17 | 11.17 | 11.17 | 0.0 | 89.38 Neigh | 0.49823 | 0.49823 | 0.49823 | 0.0 | 3.99 Comm | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.98 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.17 Other | | 0.6844 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208678 -312.94153 -312.94153 -143.56426 119.23503 14.148465 -564.07629 -312.94153 0 1208700 -312.94324 -312.94324 -24.159275 30.702073 -62.683014 -40.496883 -312.94324 0 1208800 -312.9436 -312.9436 -1.108407 19.893357 -25.687906 2.4693279 -312.9436 0 1208900 -312.94366 -312.94366 1.5994294 7.7927837 -3.1248351 0.13033948 -312.94366 0 1209000 -312.94366 -312.94366 0.25437014 -0.26720058 0.46096731 0.56934368 -312.94366 0 1209100 -312.94366 -312.94366 0.19240151 0.28700949 0.43910669 -0.14891166 -312.94366 0 1209194 -312.94366 -312.94366 0.0008245743 0.00051921029 -0.0044545214 0.006409034 -312.94366 0 Loop time of 9.19314 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.941530958 -312.943659671 -312.943659671 Force two-norm initial, final = 0.720383 9.55627e-06 Force max component initial, final = 0.684797 7.78181e-06 Final line search alpha, max atom move = 1 7.78181e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8853 | 7.8853 | 7.8853 | 0.0 | 85.77 Neigh | 0.61718 | 0.61718 | 0.61718 | 0.0 | 6.71 Comm | 0.19874 | 0.19874 | 0.19874 | 0.0 | 2.16 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.01 Other | | 0.4907 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 1209194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209194 -312.99646 -312.99646 -118.98506 78.644745 -2.1845442 -433.41539 -312.99646 0 1209200 -312.99717 -312.99717 -12.65438 1.2747393 -61.504158 22.266279 -312.99717 0 1209300 -312.99771 -312.99771 -15.274655 -16.341866 -21.197276 -8.2848214 -312.99771 0 1209400 -312.99771 -312.99771 -0.94067951 1.3691582 -0.49334325 -3.6978535 -312.99771 0 1209500 -312.99771 -312.99771 -0.11104226 0.090595118 -0.12850219 -0.29521971 -312.99771 0 1209600 -312.99771 -312.99771 -0.12331468 -0.24000679 -0.099854204 -0.030083062 -312.99771 0 1209700 -312.99771 -312.99771 -0.00028189944 -0.00084354785 -0.001126852 0.0011247015 -312.99771 0 1209707 -312.99771 -312.99771 0.00087587103 0.0016077692 0.0013680801 -0.00034823617 -312.99771 0 Loop time of 8.8245 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.996457421 -312.997714957 -312.997714957 Force two-norm initial, final = 0.549139 2.76335e-06 Force max component initial, final = 0.526062 1.95083e-06 Final line search alpha, max atom move = 1 1.95083e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8681 | 7.8681 | 7.8681 | 0.0 | 89.16 Neigh | 0.20932 | 0.20932 | 0.20932 | 0.0 | 2.37 Comm | 0.16109 | 0.16109 | 0.16109 | 0.0 | 1.83 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.01 Other | | 0.5848 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 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 : 1209707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209707 -313.02556 -313.02556 -34.409592 18.186326 49.643621 -171.05872 -313.02556 0 1209800 -313.02582 -313.02582 -3.8173873 3.9817674 -0.73607793 -14.697851 -313.02582 0 1209900 -313.02583 -313.02583 0.71505129 -0.72603876 -0.24692666 3.1181193 -313.02583 0 1210000 -313.02583 -313.02583 -0.2056917 -0.85953762 -0.46910198 0.71156451 -313.02583 0 1210100 -313.02583 -313.02583 0.011565585 0.16198305 -0.015308091 -0.1119782 -313.02583 0 1210200 -313.02583 -313.02583 -0.030199602 -0.14108919 -0.15615167 0.20664205 -313.02583 0 1210300 -313.02583 -313.02583 0.036388533 0.037081117 0.13965615 -0.067571662 -313.02583 0 1210400 -313.02583 -313.02583 -0.016297524 0.032793309 -0.084983503 0.0032976222 -313.02583 0 1210489 -313.02583 -313.02583 -0.017964107 -0.015813504 -0.010473563 -0.027605253 -313.02583 0 Loop time of 13.201 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02555951 -313.025828079 -313.025828079 Force two-norm initial, final = 0.226615 5.06081e-05 Force max component initial, final = 0.207585 3.3502e-05 Final line search alpha, max atom move = 1 3.3502e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 89.59 Neigh | 0.29701 | 0.29701 | 0.29701 | 0.0 | 2.25 Comm | 0.3134 | 0.3134 | 0.3134 | 0.0 | 2.37 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.02202 | 0.02202 | 0.02202 | 0.0 | 0.17 Other | | 0.7419 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 50 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 : 1210489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210489 -313.02493 -313.02493 1.7459543 -76.214071 75.772916 5.679017 -313.02493 0 1210500 -313.02496 -313.02496 8.3687967 21.839028 -9.9631654 13.230527 -313.02496 0 1210600 -313.02496 -313.02496 -0.81161632 1.076814 -1.917657 -1.594006 -313.02496 0 1210700 -313.02496 -313.02496 0.91708643 1.8325144 0.46544752 0.45329733 -313.02496 0 1210800 -313.02496 -313.02496 0.014877774 0.0080063934 0.073189762 -0.036562834 -313.02496 0 1210819 -313.02496 -313.02496 -0.029570337 0.0022841609 -0.042374351 -0.048620821 -313.02496 0 Loop time of 5.52544 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024933224 -313.024960486 -313.024960486 Force two-norm initial, final = 0.131765 7.88867e-05 Force max component initial, final = 0.0924837 5.9e-05 Final line search alpha, max atom move = 1 5.9e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0771 | 5.0771 | 5.0771 | 0.0 | 91.89 Neigh | 0.045996 | 0.045996 | 0.045996 | 0.0 | 0.83 Comm | 0.054436 | 0.054436 | 0.054436 | 0.0 | 0.99 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.01 Other | | 0.3471 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 1210819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210819 -312.99606 -312.99606 36.986948 -165.19965 98.994117 177.16637 -312.99606 0 1210900 -312.99634 -312.99634 1.052791 -7.7526964 5.7931342 5.117935 -312.99634 0 1211000 -312.99634 -312.99634 0.41010196 0.56258222 0.39428547 0.27343819 -312.99634 0 1211100 -312.99634 -312.99634 0.150045 0.11017473 0.095612394 0.24434787 -312.99634 0 1211200 -312.99634 -312.99634 0.0011252263 0.020954437 -0.0073912466 -0.010187512 -312.99634 0 1211300 -312.99634 -312.99634 4.3192401e-06 0.00011521856 -5.9442593e-05 -4.2818245e-05 -312.99634 0 1211400 -312.99634 -312.99634 -2.4726862e-07 -4.1146885e-07 -3.2906518e-07 -1.2718178e-09 -312.99634 0 1211466 -312.99634 -312.99634 2.9857803e-09 5.5458467e-09 2.8762236e-09 5.3527054e-10 -312.99634 0 Loop time of 10.7841 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.996057844 -312.996343504 -312.996343504 Force two-norm initial, final = 0.323757 1.03172e-11 Force max component initial, final = 0.214987 6.73129e-12 Final line search alpha, max atom move = 1 6.73129e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9433 | 9.9433 | 9.9433 | 0.0 | 92.20 Neigh | 0.14866 | 0.14866 | 0.14866 | 0.0 | 1.38 Comm | 0.11733 | 0.11733 | 0.11733 | 0.0 | 1.09 Output | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.19 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.01 Other | | 0.5529 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211466 -312.94354 -312.94354 94.054069 -207.36633 127.3046 362.22393 -312.94354 0 1211500 -312.94447 -312.94447 -7.628622 -12.503328 18.445121 -28.827659 -312.94447 0 1211600 -312.94467 -312.94467 0.6546618 2.9503771 -6.1600479 5.1736562 -312.94467 0 1211700 -312.94467 -312.94467 2.7026187 3.3372727 2.6533419 2.1172415 -312.94467 0 1211800 -312.94467 -312.94467 1.7045913 1.0056567 1.1153572 2.99276 -312.94467 0 1211900 -312.94467 -312.94467 -0.02163966 -0.007541807 -0.092626419 0.035249245 -312.94467 0 1212000 -312.94467 -312.94467 -0.00019638409 0.008848767 -0.0012308634 -0.0082070558 -312.94467 0 1212100 -312.94467 -312.94467 0.0069095256 0.001916416 0.0077719373 0.011040224 -312.94467 0 1212160 -312.94467 -312.94467 -0.00055015845 -0.00063598354 -0.00041993049 -0.00059456132 -312.94467 0 Loop time of 11.8664 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.943544252 -312.944674694 -312.944674694 Force two-norm initial, final = 0.54201 1.46775e-06 Force max component initial, final = 0.439573 7.721e-07 Final line search alpha, max atom move = 1 7.721e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.391 | 10.391 | 10.391 | 0.0 | 87.57 Neigh | 0.46785 | 0.46785 | 0.46785 | 0.0 | 3.94 Comm | 0.27869 | 0.27869 | 0.27869 | 0.0 | 2.35 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.01 Other | | 0.7269 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 87 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 : 1212160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212160 -312.87618 -312.87618 85.759957 -233.56133 129.87586 360.96534 -312.87618 0 1212200 -312.8775 -312.8775 42.733915 3.5734031 35.66064 88.967703 -312.8775 0 1212300 -312.87759 -312.87759 -3.7724434 0.33024044 -8.8598802 -2.7876903 -312.87759 0 1212400 -312.87761 -312.87761 -0.91638192 -1.9120696 3.8749604 -4.7120365 -312.87761 0 1212500 -312.87761 -312.87761 -0.023294113 -4.3082767 -1.0578075 5.2962019 -312.87761 0 1212600 -312.87761 -312.87761 0.64152997 1.0382244 0.64936283 0.23700265 -312.87761 0 1212700 -312.87761 -312.87761 0.18119938 0.15949613 0.20490219 0.17919982 -312.87761 0 1212800 -312.87761 -312.87761 0.16751584 0.15393706 0.12376323 0.22484723 -312.87761 0 1212900 -312.87761 -312.87761 -0.0011193861 -0.030792724 -0.035474098 0.062908663 -312.87761 0 1213000 -312.87761 -312.87761 0.0075871183 -0.0036002308 -0.031709643 0.058071229 -312.87761 0 1213100 -312.87761 -312.87761 0.045324492 0.077695632 0.051456714 0.0068211308 -312.87761 0 1213200 -312.87761 -312.87761 -0.0091846075 0.027593332 -0.00067552186 -0.054471632 -312.87761 0 1213300 -312.87761 -312.87761 -0.0020411382 0.00081645911 -0.0045571519 -0.0023827216 -312.87761 0 1213400 -312.87761 -312.87761 3.8387594e-08 3.7199272e-06 -4.0882068e-06 4.8344235e-07 -312.87761 0 1213500 -312.87761 -312.87761 6.1303494e-08 -1.7993401e-07 3.7341632e-07 -9.5718294e-09 -312.87761 0 1213600 -312.87761 -312.87761 1.5638067e-09 -9.6334477e-09 -7.4703854e-09 2.1795253e-08 -312.87761 0 1213700 -312.87761 -312.87761 1.2905634e-09 2.5481935e-09 1.418021e-09 -9.4524231e-11 -312.87761 0 1213736 -312.87761 -312.87761 1.236682e-09 3.0423498e-09 2.5098276e-09 -1.8421313e-09 -312.87761 0 Loop time of 26.2085 on 1 procs for 1576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.876175201 -312.877613604 -312.877613604 Force two-norm initial, final = 0.565636 5.83484e-12 Force max component initial, final = 0.438119 3.69427e-12 Final line search alpha, max atom move = 1 3.69427e-12 Iterations, force evaluations = 1576 3152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.062 | 24.062 | 24.062 | 0.0 | 91.81 Neigh | 0.37264 | 0.37264 | 0.37264 | 0.0 | 1.42 Comm | 0.39561 | 0.39561 | 0.39561 | 0.0 | 1.51 Output | 0.020986 | 0.020986 | 0.020986 | 0.0 | 0.08 Modify | 0.0032108 | 0.0032108 | 0.0032108 | 0.0 | 0.01 Other | | 1.354 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 63 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 : 1213736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213736 -312.80049 -312.80049 136.25372 -266.797 162.45867 513.09948 -312.80049 0 1213800 -312.8025 -312.8025 -6.539765 9.3246393 -8.9024893 -20.041445 -312.8025 0 1213900 -312.80253 -312.80253 -0.30903753 -0.58432121 -0.80548604 0.46269465 -312.80253 0 1214000 -312.80253 -312.80253 0.84167889 -0.36228144 1.1190079 1.7683102 -312.80253 0 1214100 -312.80253 -312.80253 0.037847271 -0.21761886 0.36360544 -0.032444772 -312.80253 0 1214200 -312.80253 -312.80253 -0.0093140476 -0.013109348 -0.0034857836 -0.011347012 -312.80253 0 1214300 -312.80253 -312.80253 -1.215867e-05 -9.8511032e-05 7.4824989e-05 -1.2789967e-05 -312.80253 0 1214400 -312.80253 -312.80253 -7.4043881e-06 -5.4918736e-06 -9.4699467e-06 -7.2513439e-06 -312.80253 0 1214500 -312.80253 -312.80253 1.8284015e-08 2.6557938e-08 2.3174851e-08 5.1192555e-09 -312.80253 0 1214597 -312.80253 -312.80253 -1.1777898e-08 -8.6602113e-09 -2.0866188e-08 -5.8072948e-09 -312.80253 0 Loop time of 14.4639 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.800494055 -312.802533122 -312.802533122 Force two-norm initial, final = 0.750688 2.86479e-11 Force max component initial, final = 0.622893 2.53319e-11 Final line search alpha, max atom move = 1 2.53319e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 89.31 Neigh | 0.42964 | 0.42964 | 0.42964 | 0.0 | 2.97 Comm | 0.28639 | 0.28639 | 0.28639 | 0.0 | 1.98 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.022097 | 0.022097 | 0.022097 | 0.0 | 0.15 Other | | 0.8075 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 71 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 : 1214597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214597 -312.72241 -312.72241 100.48861 -318.02316 148.10468 471.38429 -312.72241 0 1214600 -312.72275 -312.72275 -61.312066 -28.574659 -392.67897 237.31743 -312.72275 0 1214700 -312.72454 -312.72454 1.1868075 -6.3002874 -9.560252 19.420962 -312.72454 0 1214800 -312.72454 -312.72454 -0.65196891 -0.1855224 -1.3256958 -0.44468852 -312.72454 0 1214900 -312.72454 -312.72454 0.053321968 -0.4285623 0.46824604 0.12028216 -312.72454 0 1215000 -312.72454 -312.72454 -0.12880883 -0.18743926 -0.25895223 0.059965008 -312.72454 0 1215031 -312.72454 -312.72454 0.0038526675 0.00014629998 0.018192734 -0.0067810314 -312.72454 0 Loop time of 7.45879 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.722407262 -312.724541865 -312.724541865 Force two-norm initial, final = 0.735396 4.1034e-05 Force max component initial, final = 0.572364 2.20916e-05 Final line search alpha, max atom move = 1 2.20916e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5085 | 6.5085 | 6.5085 | 0.0 | 87.26 Neigh | 0.30264 | 0.30264 | 0.30264 | 0.0 | 4.06 Comm | 0.14475 | 0.14475 | 0.14475 | 0.0 | 1.94 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.01 Other | | 0.5019 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 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 : 1215031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215031 -312.64844 -312.64844 28.418584 -360.3284 66.473023 379.11113 -312.64844 0 1215100 -312.64997 -312.64997 -7.3760275 -3.957312 -13.784268 -4.3865029 -312.64997 0 1215200 -312.65003 -312.65003 -0.50788554 0.25537484 -0.9810758 -0.79795567 -312.65003 0 1215300 -312.65003 -312.65003 0.69819171 0.85667679 2.0464396 -0.8085413 -312.65003 0 1215400 -312.65003 -312.65003 -0.13419566 -0.087989667 -0.094102594 -0.22049473 -312.65003 0 1215500 -312.65003 -312.65003 0.10183596 0.15261019 -0.028204888 0.18110256 -312.65003 0 1215600 -312.65003 -312.65003 -0.00045939567 0.024019067 -0.0044565484 -0.020940706 -312.65003 0 1215700 -312.65003 -312.65003 -0.00027154762 -0.00059533782 0.0014228514 -0.0016421564 -312.65003 0 1215800 -312.65003 -312.65003 -2.3684163e-06 -2.05071e-06 -2.5105237e-06 -2.5440153e-06 -312.65003 0 1215900 -312.65003 -312.65003 1.6017623e-08 1.3967358e-07 -1.3242025e-07 4.0799537e-08 -312.65003 0 1215983 -312.65003 -312.65003 -1.1161878e-09 1.5539348e-09 -6.4892186e-10 -4.2535765e-09 -312.65003 0 Loop time of 16.0222 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.648435506 -312.650031893 -312.650031893 Force two-norm initial, final = 0.661279 9.95113e-12 Force max component initial, final = 0.460428 5.16504e-12 Final line search alpha, max atom move = 1 5.16504e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.334 | 14.334 | 14.334 | 0.0 | 89.46 Neigh | 0.43462 | 0.43462 | 0.43462 | 0.0 | 2.71 Comm | 0.37295 | 0.37295 | 0.37295 | 0.0 | 2.33 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0019095 | 0.0019095 | 0.0019095 | 0.0 | 0.01 Other | | 0.8783 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 1215983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215983 -312.58313 -312.58313 137.31203 -186.2271 93.953088 504.21011 -312.58313 0 1216000 -312.58454 -312.58454 -51.226949 -103.28624 3.880866 -54.275469 -312.58454 0 1216100 -312.58478 -312.58478 -31.030225 -15.471505 -33.592077 -44.027093 -312.58478 0 1216200 -312.58479 -312.58479 -0.026005763 0.43084259 0.43834645 -0.94720633 -312.58479 0 1216300 -312.58479 -312.58479 0.89356672 1.5098209 0.19964671 0.97123256 -312.58479 0 1216400 -312.58479 -312.58479 -0.0015788615 -0.042331404 0.15694378 -0.11934896 -312.58479 0 1216500 -312.58479 -312.58479 -0.015022891 -0.0022249621 -0.021345645 -0.021498066 -312.58479 0 1216547 -312.58479 -312.58479 0.0034792274 0.0023529314 0.0051708019 0.0029139489 -312.58479 0 Loop time of 9.76331 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.583132069 -312.584788633 -312.584788633 Force two-norm initial, final = 0.682254 7.79412e-06 Force max component initial, final = 0.612417 6.28127e-06 Final line search alpha, max atom move = 1 6.28127e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6926 | 8.6926 | 8.6926 | 0.0 | 89.03 Neigh | 0.49415 | 0.49415 | 0.49415 | 0.0 | 5.06 Comm | 0.12494 | 0.12494 | 0.12494 | 0.0 | 1.28 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.01 Other | | 0.4503 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 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 : 1216547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216547 -312.53059 -312.53059 67.426269 -244.02541 44.548835 401.75538 -312.53059 0 1216600 -312.53165 -312.53165 -7.1527445 -15.157076 -10.282197 3.9810396 -312.53165 0 1216700 -312.53172 -312.53172 -0.9773634 -1.534348 7.6820859 -9.079828 -312.53172 0 1216800 -312.53172 -312.53172 -1.2185413 -3.8943602 -2.1301713 2.3689075 -312.53172 0 1216900 -312.53172 -312.53172 0.11672479 -1.8523071 0.79105052 1.4114309 -312.53172 0 1217000 -312.53172 -312.53172 -0.25494419 -0.25343206 -0.31097204 -0.20042846 -312.53172 0 1217100 -312.53172 -312.53172 0.00023194239 0.00098538435 0.00043691005 -0.00072646724 -312.53172 0 1217189 -312.53172 -312.53172 2.0908727e-05 0.00023880192 4.3158789e-05 -0.00021923453 -312.53172 0 Loop time of 10.9358 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.530589517 -312.531722723 -312.531722723 Force two-norm initial, final = 0.58775 4.0472e-07 Force max component initial, final = 0.488076 2.90197e-07 Final line search alpha, max atom move = 1 2.90197e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6456 | 9.6456 | 9.6456 | 0.0 | 88.20 Neigh | 0.35523 | 0.35523 | 0.35523 | 0.0 | 3.25 Comm | 0.22586 | 0.22586 | 0.22586 | 0.0 | 2.07 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.01 Other | | 0.7076 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 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 : 1217189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217189 -312.49276 -312.49276 -5.9262206 -232.71798 18.689492 196.24982 -312.49276 0 1217200 -312.49311 -312.49311 4.8243335 1.5927891 -1.5746021 14.454814 -312.49311 0 1217300 -312.49318 -312.49318 0.025546792 -0.052773212 -0.023120784 0.15253437 -312.49318 0 1217400 -312.49318 -312.49318 -0.079488529 0.088514976 0.28410191 -0.61108247 -312.49318 0 1217500 -312.49318 -312.49318 -0.069343613 -0.40245776 0.36645255 -0.17202563 -312.49318 0 1217600 -312.49318 -312.49318 -0.00078847868 -0.001507188 -0.00089177163 3.3523587e-05 -312.49318 0 1217637 -312.49318 -312.49318 0.0013823887 0.0019686119 0.0012312987 0.00094725539 -312.49318 0 Loop time of 7.50884 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.492764919 -312.493178372 -312.493178372 Force two-norm initial, final = 0.380757 3.87551e-06 Force max component initial, final = 0.28275 2.39226e-06 Final line search alpha, max atom move = 1 2.39226e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8699 | 6.8699 | 6.8699 | 0.0 | 91.49 Neigh | 0.17283 | 0.17283 | 0.17283 | 0.0 | 2.30 Comm | 0.16079 | 0.16079 | 0.16079 | 0.0 | 2.14 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.3042 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217637 -312.47046 -312.47046 40.664608 -64.305864 29.811047 156.48864 -312.47046 0 1217700 -312.47065 -312.47065 2.9061769 2.063905 10.261252 -3.606626 -312.47065 0 1217800 -312.47066 -312.47066 0.19519589 0.53794578 0.094717023 -0.047075127 -312.47066 0 1217900 -312.47066 -312.47066 -0.061771976 0.050353244 -0.11806256 -0.11760661 -312.47066 0 1218000 -312.47066 -312.47066 -0.030629856 -0.034900252 -0.028674876 -0.02831444 -312.47066 0 1218100 -312.47066 -312.47066 -0.0001104452 0.0010185418 0.0035952522 -0.0049451296 -312.47066 0 1218200 -312.47066 -312.47066 -6.6418346e-07 -4.6302265e-07 -7.4716102e-07 -7.8236672e-07 -312.47066 0 1218300 -312.47066 -312.47066 2.6964586e-08 8.7696454e-08 2.8254502e-08 -3.5057198e-08 -312.47066 0 1218318 -312.47066 -312.47066 1.5247195e-08 2.497445e-08 1.1113289e-08 9.6538455e-09 -312.47066 0 Loop time of 11.3647 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.47046023 -312.470656471 -312.470656471 Force two-norm initial, final = 0.216584 5.25249e-11 Force max component initial, final = 0.190133 3.03473e-11 Final line search alpha, max atom move = 1 3.03473e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 92.26 Neigh | 0.11904 | 0.11904 | 0.11904 | 0.0 | 1.05 Comm | 0.14771 | 0.14771 | 0.14771 | 0.0 | 1.30 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.01 Other | | 0.6116 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218318 -312.46477 -312.46477 19.532866 4.8742698 8.3929977 45.331331 -312.46477 0 1218400 -312.4648 -312.4648 -1.6882502 -3.4113228 -1.4338095 -0.21961835 -312.4648 0 1218500 -312.4648 -312.4648 -0.13888319 -0.23645794 -0.57278573 0.39259411 -312.4648 0 1218600 -312.4648 -312.4648 -0.06363122 -0.1435133 -0.074889458 0.027509096 -312.4648 0 1218700 -312.4648 -312.4648 -0.012826272 0.0096978174 0.024681055 -0.072857688 -312.4648 0 1218800 -312.4648 -312.4648 0.0024656213 -0.017086187 -0.025804844 0.050287895 -312.4648 0 1218900 -312.4648 -312.4648 0.00010717972 0.00013961304 0.00015863239 2.3293741e-05 -312.4648 0 1218905 -312.4648 -312.4648 -0.00012359201 0.0005434198 -0.00065741398 -0.00025678186 -312.4648 0 Loop time of 9.71075 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.464773919 -312.464800754 -312.464800754 Force two-norm initial, final = 0.0603733 1.17277e-06 Force max component initial, final = 0.0550811 7.9883e-07 Final line search alpha, max atom move = 1 7.9883e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9477 | 8.9477 | 8.9477 | 0.0 | 92.14 Neigh | 0.088569 | 0.088569 | 0.088569 | 0.0 | 0.91 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 1.58 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.01 Other | | 0.5193 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 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 : 1218905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218905 -312.47567 -312.47567 -55.169829 -37.780618 -20.414724 -107.31415 -312.47567 0 1219000 -312.47575 -312.47575 -7.4522504 -10.267208 -5.3201866 -6.7693564 -312.47575 0 1219100 -312.47576 -312.47576 -1.4208653 -1.1420914 1.8391737 -4.9596781 -312.47576 0 1219200 -312.47576 -312.47576 0.0059197554 0.0258962 0.026163094 -0.034300027 -312.47576 0 1219300 -312.47576 -312.47576 -0.0016772219 -0.00044220775 -0.022819099 0.018229642 -312.47576 0 1219400 -312.47576 -312.47576 -1.1968504e-06 -6.3950965e-06 7.9125428e-06 -5.1079974e-06 -312.47576 0 1219500 -312.47576 -312.47576 -1.6568743e-08 2.734486e-07 -3.6308608e-07 3.9931251e-08 -312.47576 0 1219600 -312.47576 -312.47576 -1.0071896e-08 -3.0355606e-09 -9.1727071e-09 -1.8007419e-08 -312.47576 0 1219605 -312.47576 -312.47576 1.2200493e-09 -1.0020468e-09 5.9231455e-09 -1.2609509e-09 -312.47576 0 Loop time of 11.6955 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.475674623 -312.475756252 -312.475756252 Force two-norm initial, final = 0.143888 7.92792e-12 Force max component initial, final = 0.130399 7.1967e-12 Final line search alpha, max atom move = 1 7.1967e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.467 | 10.467 | 10.467 | 0.0 | 89.49 Neigh | 0.22336 | 0.22336 | 0.22336 | 0.0 | 1.91 Comm | 0.19782 | 0.19782 | 0.19782 | 0.0 | 1.69 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.01 Other | | 0.8061 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 32 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 : 1219605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219605 -312.50397 -312.50397 -77.834537 27.393723 -41.972356 -218.92498 -312.50397 0 1219700 -312.50427 -312.50427 2.5427161 -2.3293161 4.4694349 5.4880294 -312.50427 0 1219800 -312.50427 -312.50427 2.152164 1.7564293 0.46864282 4.2314197 -312.50427 0 1219900 -312.50427 -312.50427 0.21303629 0.04744346 0.38586793 0.20579748 -312.50427 0 1220000 -312.50427 -312.50427 0.0066781175 0.0063071009 0.0073522513 0.0063750003 -312.50427 0 1220100 -312.50427 -312.50427 6.4339837e-05 2.9186439e-05 -4.9379636e-05 0.00021321271 -312.50427 0 1220149 -312.50427 -312.50427 -1.275738e-06 2.014184e-07 2.8985021e-07 -4.3184827e-06 -312.50427 0 Loop time of 9.22107 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.503973078 -312.504273114 -312.504273114 Force two-norm initial, final = 0.28076 8.12763e-09 Force max component initial, final = 0.265997 5.24702e-09 Final line search alpha, max atom move = 1 5.24702e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4685 | 8.4685 | 8.4685 | 0.0 | 91.84 Neigh | 0.17321 | 0.17321 | 0.17321 | 0.0 | 1.88 Comm | 0.16235 | 0.16235 | 0.16235 | 0.0 | 1.76 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.01 Other | | 0.4157 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 44 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 : 1220149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220149 -312.54782 -312.54782 -56.720219 170.6112 -55.460668 -285.31119 -312.54782 0 1220200 -312.5484 -312.5484 -2.3310762 4.7940768 -6.5753058 -5.2119997 -312.5484 0 1220300 -312.54842 -312.54842 0.36721511 -1.5495413 2.3547132 0.29647339 -312.54842 0 1220400 -312.54842 -312.54842 0.54213311 0.28038887 1.1059832 0.24002728 -312.54842 0 1220500 -312.54842 -312.54842 0.00092573791 0.0015053124 0.0004269692 0.00084493212 -312.54842 0 1220600 -312.54842 -312.54842 8.5532182e-10 2.1345899e-07 1.9241697e-07 -4.0331e-07 -312.54842 0 1220700 -312.54842 -312.54842 2.2317058e-08 -3.4616356e-09 5.4519629e-08 1.5893181e-08 -312.54842 0 1220768 -312.54842 -312.54842 -4.2008299e-09 -6.4102029e-09 2.3173259e-09 -8.5096127e-09 -312.54842 0 Loop time of 10.5059 on 1 procs for 619 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.547817586 -312.548424966 -312.548424966 Force two-norm initial, final = 0.42084 2.12153e-11 Force max component initial, final = 0.346617 1.03388e-11 Final line search alpha, max atom move = 1 1.03388e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5181 | 9.5181 | 9.5181 | 0.0 | 90.60 Neigh | 0.23861 | 0.23861 | 0.23861 | 0.0 | 2.27 Comm | 0.19498 | 0.19498 | 0.19498 | 0.0 | 1.86 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.17 Other | | 0.5365 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1220768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220768 -312.60463 -312.60463 -85.215584 195.91059 -77.139891 -374.41745 -312.60463 0 1220800 -312.60561 -312.60561 -3.5699895 23.528409 -7.6230579 -26.61532 -312.60561 0 1220900 -312.60569 -312.60569 -0.41980644 0.094213203 -4.3718485 3.018216 -312.60569 0 1221000 -312.60569 -312.60569 -0.68470194 0.17599551 -1.2121753 -1.017926 -312.60569 0 1221100 -312.60569 -312.60569 -0.15253321 -0.39017016 -0.33990907 0.27247961 -312.60569 0 1221200 -312.60569 -312.60569 0.01510301 -0.033604133 -0.10475319 0.18366636 -312.60569 0 1221267 -312.60569 -312.60569 -0.0020992942 -0.0026077788 -0.0075784577 0.003888354 -312.60569 0 Loop time of 8.67464 on 1 procs for 499 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.604625192 -312.605692329 -312.605692329 Force two-norm initial, final = 0.537523 1.37113e-05 Force max component initial, final = 0.454827 9.2055e-06 Final line search alpha, max atom move = 1 9.2055e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5268 | 7.5268 | 7.5268 | 0.0 | 86.77 Neigh | 0.34145 | 0.34145 | 0.34145 | 0.0 | 3.94 Comm | 0.30838 | 0.30838 | 0.30838 | 0.0 | 3.55 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.01 Other | | 0.4968 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221267 -312.67241 -312.67241 -97.982535 239.46919 -93.539213 -439.87758 -312.67241 0 1221300 -312.67381 -312.67381 -4.0290438 -4.292573 34.342853 -42.137411 -312.67381 0 1221400 -312.67391 -312.67391 -1.6454802 -3.8966477 -2.9185692 1.8787763 -312.67391 0 1221500 -312.67392 -312.67392 0.087926236 -0.30589245 0.20824296 0.3614282 -312.67392 0 1221600 -312.67392 -312.67392 -0.0074712127 -0.032774828 0.015664908 -0.0053037181 -312.67392 0 1221700 -312.67392 -312.67392 -0.00021018283 -0.0031108591 -0.0017915447 0.0042718553 -312.67392 0 1221800 -312.67392 -312.67392 1.2331719e-08 -2.1759637e-07 -1.091935e-08 2.6551087e-07 -312.67392 0 1221900 -312.67392 -312.67392 5.1263075e-09 -9.6425233e-09 2.785519e-08 -2.8337444e-09 -312.67392 0 1221906 -312.67392 -312.67392 7.1485494e-09 -3.5815153e-08 2.7955041e-08 2.930576e-08 -312.67392 0 Loop time of 11.128 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.672408802 -312.673918248 -312.673918248 Force two-norm initial, final = 0.637423 7.26276e-11 Force max component initial, final = 0.534272 4.3485e-11 Final line search alpha, max atom move = 1 4.3485e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7282 | 9.7282 | 9.7282 | 0.0 | 87.42 Neigh | 0.59297 | 0.59297 | 0.59297 | 0.0 | 5.33 Comm | 0.27682 | 0.27682 | 0.27682 | 0.0 | 2.49 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.017606 | 0.017606 | 0.017606 | 0.0 | 0.16 Other | | 0.5122 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 1221906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221906 -312.74722 -312.74722 -65.105619 344.04531 -72.421578 -466.94059 -312.74722 0 1222000 -312.74894 -312.74894 9.2328504 -0.67533022 6.3144493 22.059432 -312.74894 0 1222100 -312.74899 -312.74899 -0.1297037 0.13675926 -0.95465695 0.4287866 -312.74899 0 1222200 -312.74899 -312.74899 -0.21361497 -0.1761297 0.22442994 -0.68914515 -312.74899 0 1222300 -312.74899 -312.74899 -0.16927755 -0.1353568 -0.23687484 -0.135601 -312.74899 0 1222400 -312.74899 -312.74899 -0.0026133458 -0.0042769313 -0.018541863 0.014978757 -312.74899 0 1222500 -312.74899 -312.74899 9.3493482e-06 2.3568451e-05 -3.0496909e-05 3.4976503e-05 -312.74899 0 1222593 -312.74899 -312.74899 -4.558744e-06 5.7325299e-07 -4.2859719e-06 -9.9635131e-06 -312.74899 0 Loop time of 11.9003 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.747219421 -312.748992896 -312.748992896 Force two-norm initial, final = 0.728493 1.32281e-08 Force max component initial, final = 0.567053 1.21019e-08 Final line search alpha, max atom move = 1 1.21019e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.516 | 10.516 | 10.516 | 0.0 | 88.36 Neigh | 0.52304 | 0.52304 | 0.52304 | 0.0 | 4.40 Comm | 0.20612 | 0.20612 | 0.20612 | 0.0 | 1.73 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.01 Other | | 0.6539 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 1222593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222593 -312.82387 -312.82387 -119.83809 283.59124 -130.22472 -512.88079 -312.82387 0 1222600 -312.82521 -312.82521 18.154566 -6.3866024 47.848831 13.00147 -312.82521 0 1222700 -312.82591 -312.82591 0.54780851 -11.554628 7.5111861 5.6868674 -312.82591 0 1222800 -312.82593 -312.82593 -0.85914673 0.29336337 0.26308978 -3.1338933 -312.82593 0 1222900 -312.82593 -312.82593 -0.40793662 -0.12846757 -0.23176985 -0.86357244 -312.82593 0 1223000 -312.82593 -312.82593 -0.085870584 0.30132098 -0.2618516 -0.29708114 -312.82593 0 1223100 -312.82593 -312.82593 -0.018103724 -0.076520044 0.038517088 -0.016308216 -312.82593 0 1223144 -312.82593 -312.82593 -0.0022482651 -0.0096232765 0.0086170818 -0.0057386006 -312.82593 0 Loop time of 9.40404 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.823869828 -312.825933703 -312.825933703 Force two-norm initial, final = 0.749374 2.0994e-05 Force max component initial, final = 0.622773 1.16798e-05 Final line search alpha, max atom move = 1 1.16798e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3377 | 8.3377 | 8.3377 | 0.0 | 88.66 Neigh | 0.36076 | 0.36076 | 0.36076 | 0.0 | 3.84 Comm | 0.18432 | 0.18432 | 0.18432 | 0.0 | 1.96 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.23 Other | | 0.4995 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223144 -312.89695 -312.89695 -114.11268 277.26311 -134.44154 -485.1596 -312.89695 0 1223200 -312.89875 -312.89875 3.3432609 -25.661644 4.1123881 31.579039 -312.89875 0 1223300 -312.89885 -312.89885 -6.012856 -5.3800356 -7.5590647 -5.0994676 -312.89885 0 1223400 -312.89885 -312.89885 0.12776517 1.2350745 -0.2153463 -0.6364327 -312.89885 0 1223500 -312.89885 -312.89885 -0.0074752113 0.060794104 0.040850044 -0.12406978 -312.89885 0 1223600 -312.89885 -312.89885 0.0034629752 -0.0029513921 -0.00083829971 0.014178618 -312.89885 0 1223700 -312.89885 -312.89885 5.169102e-06 -0.00011482007 5.2537337e-05 7.7790041e-05 -312.89885 0 1223716 -312.89885 -312.89885 3.9059311e-06 3.2322611e-06 4.6270484e-06 3.8584838e-06 -312.89885 0 Loop time of 9.92355 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.896952772 -312.898847483 -312.898847483 Force two-norm initial, final = 0.717058 1.67346e-08 Force max component initial, final = 0.589004 5.61735e-09 Final line search alpha, max atom move = 1 5.61735e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7508 | 8.7508 | 8.7508 | 0.0 | 88.18 Neigh | 0.41499 | 0.41499 | 0.41499 | 0.0 | 4.18 Comm | 0.19517 | 0.19517 | 0.19517 | 0.0 | 1.97 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.01 Other | | 0.5612 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 98 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 : 1223716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223716 -312.95979 -312.95979 -60.713215 287.10751 -108.76676 -360.4804 -312.95979 0 1223800 -312.96111 -312.96111 1.3688905 5.4249337 -6.0179526 4.6996902 -312.96111 0 1223900 -312.96112 -312.96112 -2.9486922 -3.5065563 -2.9799942 -2.3595262 -312.96112 0 1224000 -312.96112 -312.96112 -0.39731336 0.17254223 -0.73393412 -0.63054819 -312.96112 0 1224100 -312.96112 -312.96112 0.030848308 -0.011601685 0.12849187 -0.024345266 -312.96112 0 1224200 -312.96112 -312.96112 0.011706156 0.0019327874 0.013859587 0.019326092 -312.96112 0 1224300 -312.96112 -312.96112 0.01101963 0.018721832 -0.0092390073 0.023576064 -312.96112 0 1224400 -312.96112 -312.96112 0.0013123704 0.00096589174 -0.0011143896 0.0040856091 -312.96112 0 1224500 -312.96112 -312.96112 1.2757113e-07 1.1635764e-05 1.2927591e-05 -2.4180641e-05 -312.96112 0 1224600 -312.96112 -312.96112 4.1679709e-09 9.6260476e-09 -2.9451304e-08 3.2329169e-08 -312.96112 0 1224627 -312.96112 -312.96112 5.2278589e-10 3.1588912e-09 2.3282159e-09 -3.9187495e-09 -312.96112 0 Loop time of 15.9114 on 1 procs for 911 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 = -312.959794446 -312.961121273 -312.961121273 Force two-norm initial, final = 0.591192 7.81769e-12 Force max component initial, final = 0.437563 4.75741e-12 Final line search alpha, max atom move = 1 4.75741e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.603 | 14.603 | 14.603 | 0.0 | 91.78 Neigh | 0.32209 | 0.32209 | 0.32209 | 0.0 | 2.02 Comm | 0.17601 | 0.17601 | 0.17601 | 0.0 | 1.11 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 0.8081 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224627 -313.00653 -313.00653 -42.349584 231.68181 -101.31886 -257.41171 -313.00653 0 1224700 -313.00719 -313.00719 -1.7828453 -3.4733967 -0.77324501 -1.1018943 -313.00719 0 1224800 -313.0072 -313.0072 0.98430134 1.0174462 0.73563582 1.199822 -313.0072 0 1224900 -313.0072 -313.0072 0.090462666 0.078117555 0.077581649 0.11568879 -313.0072 0 1225000 -313.0072 -313.0072 0.00070929132 0.0012021945 0.0012215222 -0.00029584269 -313.0072 0 1225033 -313.0072 -313.0072 -0.0038780264 -0.0012063676 -0.0067080157 -0.0037196958 -313.0072 0 Loop time of 7.27958 on 1 procs for 406 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.006530405 -313.007196637 -313.007196637 Force two-norm initial, final = 0.44947 9.46593e-06 Force max component initial, final = 0.312408 8.14178e-06 Final line search alpha, max atom move = 1 8.14178e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5093 | 6.5093 | 6.5093 | 0.0 | 89.42 Neigh | 0.32098 | 0.32098 | 0.32098 | 0.0 | 4.41 Comm | 0.13925 | 0.13925 | 0.13925 | 0.0 | 1.91 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.01 Other | | 0.309 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 1225033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225033 -313.02988 -313.02988 -68.281767 131.15778 -94.501163 -241.50192 -313.02988 0 1225100 -313.03023 -313.03023 -0.43817294 -5.5951094 3.0556663 1.2249242 -313.03023 0 1225200 -313.03025 -313.03025 1.241855 2.143816 0.29737332 1.2843756 -313.03025 0 1225300 -313.03025 -313.03025 0.239894 0.55536399 0.23416602 -0.069848018 -313.03025 0 1225400 -313.03025 -313.03025 0.054068949 -0.067020078 0.20264518 0.02658175 -313.03025 0 1225500 -313.03025 -313.03025 -0.073376033 -0.13117241 0.0088521014 -0.097807793 -313.03025 0 1225600 -313.03025 -313.03025 0.0022735554 0.027202244 -0.011472843 -0.0089087353 -313.03025 0 1225700 -313.03025 -313.03025 0.0013198391 -0.0018982477 0.0033804952 0.0024772699 -313.03025 0 1225760 -313.03025 -313.03025 1.690955e-05 -0.0032836583 0.0019452744 0.0013891125 -313.03025 0 Loop time of 12.6943 on 1 procs for 727 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 = -313.029881757 -313.030250527 -313.030250527 Force two-norm initial, final = 0.35752 6.76897e-06 Force max component initial, final = 0.293081 3.98395e-06 Final line search alpha, max atom move = 1 3.98395e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.586 | 11.586 | 11.586 | 0.0 | 91.27 Neigh | 0.1716 | 0.1716 | 0.1716 | 0.0 | 1.35 Comm | 0.25156 | 0.25156 | 0.25156 | 0.0 | 1.98 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.01 Other | | 0.6836 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225760 -313.02546 -313.02546 6.3209749 63.369998 -71.756899 27.349826 -313.02546 0 1225800 -313.02549 -313.02549 -0.60064853 2.0121066 -3.9385887 0.12453652 -313.02549 0 1225900 -313.02549 -313.02549 0.31650357 0.56423011 -0.12965555 0.51493615 -313.02549 0 1226000 -313.02549 -313.02549 0.25862374 -0.15627694 0.45939709 0.47275107 -313.02549 0 1226100 -313.02549 -313.02549 0.069201552 -0.02553438 0.093283899 0.13985514 -313.02549 0 1226200 -313.02549 -313.02549 0.0011943248 -0.00068703407 0.0027961264 0.0014738822 -313.02549 0 1226296 -313.02549 -313.02549 0.0013710229 -0.0024187336 0.0029744086 0.0035573937 -313.02549 0 Loop time of 9.21085 on 1 procs for 536 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 = -313.025456751 -313.025488369 -313.025488369 Force two-norm initial, final = 0.122485 6.38337e-06 Force max component initial, final = 0.0870742 4.31672e-06 Final line search alpha, max atom move = 1 4.31672e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4302 | 8.4302 | 8.4302 | 0.0 | 91.52 Neigh | 0.12951 | 0.12951 | 0.12951 | 0.0 | 1.41 Comm | 0.1924 | 0.1924 | 0.1924 | 0.0 | 2.09 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.01 Other | | 0.4575 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25277 ave 25277 max 25277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25277 Ave neighs/atom = 217.905 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 : 1226296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226296 -312.9915 -312.9915 56.383546 -21.807734 -19.434811 210.39318 -312.9915 0 1226300 -312.99172 -312.99172 -138.81057 -151.62447 -177.23673 -87.570509 -312.99172 0 1226400 -312.99188 -312.99188 -2.9449316 -1.4713584 -4.0143382 -3.3490983 -312.99188 0 1226500 -312.99188 -312.99188 -0.45820251 -0.23711408 -0.72097774 -0.41651572 -312.99188 0 1226600 -312.99188 -312.99188 0.0076620421 -0.42066528 0.50837504 -0.064723632 -312.99188 0 1226700 -312.99188 -312.99188 0.042387742 0.0065391826 0.15486412 -0.034240077 -312.99188 0 1226800 -312.99188 -312.99188 0.00066338948 0.0015558816 -0.00039680771 0.00083109454 -312.99188 0 1226900 -312.99188 -312.99188 2.9749008e-05 2.4919632e-05 3.750199e-05 2.6825402e-05 -312.99188 0 1227000 -312.99188 -312.99188 8.8810589e-10 2.4070067e-07 1.3139167e-07 -3.6942802e-07 -312.99188 0 1227100 -312.99188 -312.99188 2.9837145e-08 5.2087414e-08 1.6870108e-09 3.5737011e-08 -312.99188 0 1227172 -312.99188 -312.99188 -1.2476635e-08 -1.1551159e-08 -2.094239e-08 -4.9363563e-09 -312.99188 0 Loop time of 15.4401 on 1 procs for 876 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 = -312.991501179 -312.991878369 -312.991878369 Force two-norm initial, final = 0.268982 3.08656e-11 Force max component initial, final = 0.255306 2.54152e-11 Final line search alpha, max atom move = 1 2.54152e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.133 | 14.133 | 14.133 | 0.0 | 91.54 Neigh | 0.18923 | 0.18923 | 0.18923 | 0.0 | 1.23 Comm | 0.24421 | 0.24421 | 0.24421 | 0.0 | 1.58 Output | 0.020655 | 0.020655 | 0.020655 | 0.0 | 0.13 Modify | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.01 Other | | 0.8508 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25273 ave 25273 max 25273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25273 Ave neighs/atom = 217.871 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 : 1227172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227172 -312.93151 -312.93151 129.37464 -102.49683 14.048927 476.57181 -312.93151 0 1227200 -312.93271 -312.93271 50.006319 81.088156 26.890752 42.04005 -312.93271 0 1227300 -312.93293 -312.93293 1.2363804 -1.9045358 -2.8727608 8.4864378 -312.93293 0 1227400 -312.93294 -312.93294 6.1322291 5.2706299 5.9531441 7.1729135 -312.93294 0 1227500 -312.93294 -312.93294 0.31990995 1.2496126 0.20625687 -0.49613958 -312.93294 0 1227600 -312.93294 -312.93294 0.33022581 0.53655218 0.28209053 0.17203472 -312.93294 0 1227700 -312.93294 -312.93294 -0.013422295 -0.025280727 -0.0094953255 -0.0054908326 -312.93294 0 1227734 -312.93294 -312.93294 0.00051558873 -0.013510866 0.0093119816 0.0057456508 -312.93294 0 Loop time of 10.1197 on 1 procs for 562 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 = -312.931505345 -312.932940936 -312.932940936 Force two-norm initial, final = 0.607891 2.49776e-05 Force max component initial, final = 0.578352 1.64017e-05 Final line search alpha, max atom move = 1 1.64017e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.019 | 9.019 | 9.019 | 0.0 | 89.12 Neigh | 0.42325 | 0.42325 | 0.42325 | 0.0 | 4.18 Comm | 0.068024 | 0.068024 | 0.068024 | 0.0 | 0.67 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.01 Other | | 0.6081 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25234 ave 25234 max 25234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25234 Ave neighs/atom = 217.534 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 : 1227734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227734 -312.85208 -312.85208 114.18702 -160.29024 -37.911371 540.76267 -312.85208 0 1227800 -312.85442 -312.85442 3.411739 22.161966 -17.807016 5.8802676 -312.85442 0 1227900 -312.85448 -312.85448 -0.069596554 -3.0016667 -0.041114455 2.8339915 -312.85448 0 1228000 -312.85448 -312.85448 -0.88899381 -2.6800447 -0.35424643 0.36730969 -312.85448 0 1228100 -312.85448 -312.85448 -1.024361 -2.8973242 -0.057810726 -0.11794818 -312.85448 0 1228200 -312.85448 -312.85448 -0.14759866 -0.1808545 -0.12973036 -0.13221112 -312.85448 0 1228300 -312.85448 -312.85448 0.005156693 0.045181757 0.044237752 -0.07394943 -312.85448 0 1228400 -312.85448 -312.85448 0.03677321 0.048871553 -0.01533777 0.076785848 -312.85448 0 1228500 -312.85448 -312.85448 0.014324623 0.019578058 0.0070144679 0.016381344 -312.85448 0 1228600 -312.85448 -312.85448 -0.00017323373 -0.00076795957 -0.00028878982 0.0005370482 -312.85448 0 1228700 -312.85448 -312.85448 -4.437389e-06 -6.9272363e-06 -1.0578064e-06 -5.3271243e-06 -312.85448 0 1228725 -312.85448 -312.85448 8.7887239e-08 1.6888367e-06 2.5082436e-07 -1.6759993e-06 -312.85448 0 Loop time of 17.6461 on 1 procs for 991 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 = -312.852081455 -312.854484548 -312.854484548 Force two-norm initial, final = 0.70927 4.11483e-09 Force max component initial, final = 0.656369 2.05072e-09 Final line search alpha, max atom move = 1 2.05072e-09 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.728 | 15.728 | 15.728 | 0.0 | 89.13 Neigh | 0.45742 | 0.45742 | 0.45742 | 0.0 | 2.59 Comm | 0.56435 | 0.56435 | 0.56435 | 0.0 | 3.20 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0020845 | 0.0020845 | 0.0020845 | 0.0 | 0.01 Other | | 0.8943 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1228725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228725 -312.76084 -312.76084 102.71617 -270.06235 -15.079552 593.29041 -312.76084 0 1228800 -312.7635 -312.7635 -3.7305642 24.673941 -34.624069 -1.2415649 -312.7635 0 1228900 -312.76358 -312.76358 1.0961456 0.42081662 1.6195693 1.248051 -312.76358 0 1229000 -312.76358 -312.76358 -1.1422827 -0.75642148 -3.537936 0.86750924 -312.76358 0 1229100 -312.76358 -312.76358 -0.9814554 -0.92419956 -0.43998566 -1.580181 -312.76358 0 1229200 -312.76358 -312.76358 -0.023738208 0.18259218 -0.12175909 -0.13204771 -312.76358 0 1229300 -312.76358 -312.76358 8.2320442e-05 -0.055936721 0.017332405 0.038851277 -312.76358 0 1229400 -312.76358 -312.76358 -0.03867922 -0.034982015 -0.051941535 -0.029114111 -312.76358 0 1229500 -312.76358 -312.76358 0.016710326 0.017133023 0.014476668 0.018521286 -312.76358 0 1229600 -312.76358 -312.76358 0.00012214809 0.00013919964 0.00011838271 0.00010886193 -312.76358 0 1229700 -312.76358 -312.76358 -5.106621e-07 -5.4604489e-07 -1.2122706e-06 2.2632923e-07 -312.76358 0 1229796 -312.76358 -312.76358 2.3300305e-09 1.8212148e-09 2.3628661e-09 2.8060105e-09 -312.76358 0 Loop time of 18.7125 on 1 procs for 1071 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 = -312.760835664 -312.76357944 -312.76357944 Force two-norm initial, final = 0.818923 8.01109e-12 Force max component initial, final = 0.72031 3.40614e-12 Final line search alpha, max atom move = 1 3.40614e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.924 | 16.924 | 16.924 | 0.0 | 90.44 Neigh | 0.3478 | 0.3478 | 0.3478 | 0.0 | 1.86 Comm | 0.31576 | 0.31576 | 0.31576 | 0.0 | 1.69 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.018577 | 0.018577 | 0.018577 | 0.0 | 0.10 Other | | 1.106 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229796 -312.66281 -312.66281 126.05652 -297.98661 26.971538 649.18464 -312.66281 0 1229800 -312.66483 -312.66483 102.21559 237.17313 -109.90969 179.38333 -312.66483 0 1229900 -312.66596 -312.66596 0.78632835 0.14490949 5.5286644 -3.3145889 -312.66596 0 1230000 -312.66596 -312.66596 0.17215165 0.97954952 0.90573502 -1.3688296 -312.66596 0 1230100 -312.66597 -312.66597 0.11304644 0.34416025 1.1393605 -1.1443814 -312.66597 0 1230200 -312.66597 -312.66597 0.10586258 0.90813618 -0.31353467 -0.27701375 -312.66597 0 1230300 -312.66597 -312.66597 0.035826739 0.065572891 0.01893407 0.022973255 -312.66597 0 1230400 -312.66597 -312.66597 0.0028502627 0.0011658939 0.00098185586 0.0064030382 -312.66597 0 1230500 -312.66597 -312.66597 2.1895753e-05 7.3694884e-05 -0.00032117833 0.00031317071 -312.66597 0 1230600 -312.66597 -312.66597 8.5846328e-09 -1.0300891e-08 1.071821e-08 2.5336579e-08 -312.66597 0 1230645 -312.66597 -312.66597 -4.3621268e-09 -1.1562837e-08 6.4977762e-10 -2.1733215e-09 -312.66597 0 Loop time of 15.1629 on 1 procs for 849 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 = -312.6628061 -312.665965938 -312.665965938 Force two-norm initial, final = 0.89732 1.47288e-11 Force max component initial, final = 0.788322 1.40477e-11 Final line search alpha, max atom move = 1 1.40477e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.531 | 13.531 | 13.531 | 0.0 | 89.23 Neigh | 0.37926 | 0.37926 | 0.37926 | 0.0 | 2.50 Comm | 0.27326 | 0.27326 | 0.27326 | 0.0 | 1.80 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 0.01 Other | | 0.9777 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230645 -312.71435 -312.71435 -59.988967 10.946663 123.92975 -314.84331 -312.71435 0 1230700 -312.7151 -312.7151 -3.057207 -7.4171529 -1.6029895 -0.15147859 -312.7151 0 1230800 -312.71514 -312.71514 -0.70702321 -0.020004748 -0.62691943 -1.4741454 -312.71514 0 1230900 -312.71514 -312.71514 0.099109308 -0.26344123 0.75747823 -0.19670907 -312.71514 0 1231000 -312.71514 -312.71514 0.18611043 0.22092246 0.15678999 0.18061883 -312.71514 0 1231100 -312.71514 -312.71514 0.0036526897 0.0025465871 0.0030172527 0.0053942293 -312.71514 0 1231200 -312.71514 -312.71514 3.7597255e-06 8.0617952e-06 1.0395916e-05 -7.178535e-06 -312.71514 0 1231300 -312.71514 -312.71514 3.0260978e-08 -2.4084025e-08 4.9483857e-08 6.5383102e-08 -312.71514 0 1231308 -312.71514 -312.71514 4.1346492e-07 2.7510225e-07 -7.430466e-07 1.7083391e-06 -312.71514 0 Loop time of 11.7751 on 1 procs for 663 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 = -312.714345751 -312.715137186 -312.715137186 Force two-norm initial, final = 0.42614 2.3366e-09 Force max component initial, final = 0.382397 2.07508e-09 Final line search alpha, max atom move = 1 2.07508e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 89.91 Neigh | 0.30013 | 0.30013 | 0.30013 | 0.0 | 2.55 Comm | 0.20114 | 0.20114 | 0.20114 | 0.0 | 1.71 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.01 Other | | 0.6853 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 51 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 : 1231308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231308 -312.61887 -312.61887 122.07911 -313.27723 60.246312 619.26827 -312.61887 0 1231400 -312.62171 -312.62171 0.39837913 3.8285664 0.3100292 -2.9434583 -312.62171 0 1231500 -312.62173 -312.62173 -0.66691694 -3.4755741 1.638806 -0.16398276 -312.62173 0 1231600 -312.62173 -312.62173 -0.11107455 -0.28694836 -0.19866345 0.15238817 -312.62173 0 1231700 -312.62173 -312.62173 -0.00060567366 0.022054146 -0.019500447 -0.0043707203 -312.62173 0 1231800 -312.62173 -312.62173 -1.2308879e-06 1.7129436e-05 -1.4655311e-05 -6.1667893e-06 -312.62173 0 1231900 -312.62173 -312.62173 1.1389589e-07 2.1287112e-07 1.962207e-08 1.0919449e-07 -312.62173 0 1231926 -312.62173 -312.62173 -3.5952246e-09 -1.487536e-09 -1.5043524e-09 -7.7937854e-09 -312.62173 0 Loop time of 11.0686 on 1 procs for 618 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 = -312.618871588 -312.621733247 -312.621733247 Force two-norm initial, final = 0.872922 1.41199e-11 Force max component initial, final = 0.752067 9.46375e-12 Final line search alpha, max atom move = 1 9.46375e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.09 | 10.09 | 10.09 | 0.0 | 91.16 Neigh | 0.37989 | 0.37989 | 0.37989 | 0.0 | 3.43 Comm | 0.13961 | 0.13961 | 0.13961 | 0.0 | 1.26 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.20 Other | | 0.4371 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 62 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 : 1231926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231926 -312.52989 -312.52989 144.2906 -254.8473 59.835867 627.88324 -312.52989 0 1232000 -312.53262 -312.53262 -1.1769923 -44.371088 40.489867 0.35024374 -312.53262 0 1232100 -312.53266 -312.53266 -0.15096332 -0.1193085 -1.8499571 1.5163756 -312.53266 0 1232200 -312.53267 -312.53267 -0.54665336 -2.9284959 0.51352175 0.77501403 -312.53267 0 1232300 -312.53267 -312.53267 0.029621819 0.046588604 0.0012615052 0.041015348 -312.53267 0 1232400 -312.53267 -312.53267 0.11069386 0.18530751 0.14159973 0.0051743355 -312.53267 0 1232500 -312.53267 -312.53267 -0.0078023246 -0.020611482 -0.0094531259 0.0066576344 -312.53267 0 1232600 -312.53267 -312.53267 -0.014295567 0.013883377 0.00017889994 -0.056948978 -312.53267 0 1232620 -312.53267 -312.53267 0.0009034783 0.015707006 0.0044019695 -0.017398541 -312.53267 0 Loop time of 12.4156 on 1 procs for 694 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 = -312.529893171 -312.532666227 -312.532666227 Force two-norm initial, final = 0.85226 2.98082e-05 Force max component initial, final = 0.762701 2.11321e-05 Final line search alpha, max atom move = 1 2.11321e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 87.54 Neigh | 0.56912 | 0.56912 | 0.56912 | 0.0 | 4.58 Comm | 0.22082 | 0.22082 | 0.22082 | 0.0 | 1.78 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.01 Other | | 0.7553 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 70 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 : 1232620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232620 -312.45124 -312.45124 158.01363 -215.78673 55.102753 634.72485 -312.45124 0 1232700 -312.4536 -312.4536 -22.145471 -9.1504622 -34.878914 -22.407038 -312.4536 0 1232800 -312.45364 -312.45364 -0.2598089 -0.079249574 2.6717981 -3.3719753 -312.45364 0 1232900 -312.45364 -312.45364 -0.25799873 -0.096374799 -0.62964797 -0.047973435 -312.45364 0 1233000 -312.45364 -312.45364 -0.46304317 -0.41610501 -0.82610313 -0.14692139 -312.45364 0 1233100 -312.45364 -312.45364 0.0076426329 0.0071014189 -0.013625384 0.029451864 -312.45364 0 1233200 -312.45364 -312.45364 -0.0015896322 -0.010095094 0.002695411 0.002630786 -312.45364 0 1233243 -312.45364 -312.45364 0.00052688289 -0.0013314537 0.00023272847 0.0026793739 -312.45364 0 Loop time of 11.3004 on 1 procs for 623 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 = -312.451238381 -312.453635986 -312.453635986 Force two-norm initial, final = 0.839456 3.67258e-06 Force max component initial, final = 0.771227 3.25525e-06 Final line search alpha, max atom move = 1 3.25525e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.084 | 10.084 | 10.084 | 0.0 | 89.24 Neigh | 0.62293 | 0.62293 | 0.62293 | 0.0 | 5.51 Comm | 0.21581 | 0.21581 | 0.21581 | 0.0 | 1.91 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.01 Other | | 0.3756 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 1233243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233243 -312.38568 -312.38568 127.69396 -190.09166 18.290938 554.88259 -312.38568 0 1233300 -312.38735 -312.38735 -7.7097327 7.1221083 -35.877287 5.6259803 -312.38735 0 1233400 -312.38743 -312.38743 2.1735191 0.8957611 5.1617769 0.46301938 -312.38743 0 1233500 -312.38744 -312.38744 0.82808039 1.7002499 -0.85413057 1.6381218 -312.38744 0 1233600 -312.38744 -312.38744 0.018320537 0.023817397 0.006103579 0.025040637 -312.38744 0 1233700 -312.38744 -312.38744 0.39625623 0.16365883 0.55496297 0.47014689 -312.38744 0 1233800 -312.38744 -312.38744 0.017985641 0.010242459 0.032185847 0.011528617 -312.38744 0 1233900 -312.38744 -312.38744 0.0036340641 0.0042420516 0.0024125374 0.0042476032 -312.38744 0 1234000 -312.38744 -312.38744 -4.5595841e-06 7.8843606e-05 -8.7531167e-05 -4.991191e-06 -312.38744 0 1234100 -312.38744 -312.38744 -7.0543662e-09 -1.3795058e-07 -2.5976685e-07 3.7655434e-07 -312.38744 0 1234195 -312.38744 -312.38744 -1.0101433e-08 -5.0298268e-09 -3.5632716e-10 -2.4918145e-08 -312.38744 0 Loop time of 16.2621 on 1 procs for 952 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 = -312.385678135 -312.387438711 -312.387438711 Force two-norm initial, final = 0.73085 4.20082e-11 Force max component initial, final = 0.674378 3.02811e-11 Final line search alpha, max atom move = 1 3.02811e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.628 | 14.628 | 14.628 | 0.0 | 89.95 Neigh | 0.43018 | 0.43018 | 0.43018 | 0.0 | 2.65 Comm | 0.36982 | 0.36982 | 0.36982 | 0.0 | 2.27 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0019419 | 0.0019419 | 0.0019419 | 0.0 | 0.01 Other | | 0.8316 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 1234195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234195 -312.33581 -312.33581 12.487174 -236.02589 27.641039 245.84637 -312.33581 0 1234200 -312.33632 -312.33632 20.961838 22.42265 20.356008 20.106856 -312.33632 0 1234300 -312.33653 -312.33653 1.5861215 -0.34021587 4.3847877 0.71379252 -312.33653 0 1234400 -312.33653 -312.33653 -0.16272266 -2.8638327 1.774685 0.60097971 -312.33653 0 1234500 -312.33653 -312.33653 -0.20793504 -1.1112469 0.70696361 -0.21952181 -312.33653 0 1234600 -312.33653 -312.33653 0.090516851 1.2092566 0.01663645 -0.95434254 -312.33653 0 1234700 -312.33653 -312.33653 0.048180817 0.090588612 0.080648242 -0.026694402 -312.33653 0 1234800 -312.33653 -312.33653 0.066385702 0.06587869 0.071784847 0.061493569 -312.33653 0 1234900 -312.33653 -312.33653 -0.00048397354 -0.0013346518 3.2286668e-05 -0.00014955551 -312.33653 0 1234996 -312.33653 -312.33653 -0.00091377065 -0.0011265783 -0.00068509585 -0.00092963776 -312.33653 0 Loop time of 13.1458 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.335807737 -312.336531695 -312.336531695 Force two-norm initial, final = 0.430877 1.96609e-06 Force max component initial, final = 0.29885 1.36975e-06 Final line search alpha, max atom move = 1 1.36975e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.843 | 11.843 | 11.843 | 0.0 | 90.09 Neigh | 0.19622 | 0.19622 | 0.19622 | 0.0 | 1.49 Comm | 0.24765 | 0.24765 | 0.24765 | 0.0 | 1.88 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.01 Other | | 0.8574 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 1234996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234996 -312.30165 -312.30165 18.120316 -137.57403 20.932728 171.00225 -312.30165 0 1235000 -312.30187 -312.30187 3.1789934 72.93096 -134.3646 70.970624 -312.30187 0 1235100 -312.30197 -312.30197 6.684435 11.399605 1.2112826 7.4424176 -312.30197 0 1235200 -312.30197 -312.30197 -0.61824055 -1.0848597 -1.0568665 0.28700458 -312.30197 0 1235300 -312.30197 -312.30197 0.01188278 0.0071419227 -0.15224137 0.18074779 -312.30197 0 1235400 -312.30197 -312.30197 0.049985431 0.062498226 0.020780252 0.066677814 -312.30197 0 1235500 -312.30197 -312.30197 0.00087117884 -0.0008368087 0.0021139359 0.0013364093 -312.30197 0 1235600 -312.30197 -312.30197 2.1682926e-06 1.1538863e-05 -9.1163265e-06 4.0823415e-06 -312.30197 0 1235700 -312.30197 -312.30197 1.0601551e-07 1.4437928e-06 -4.2509624e-06 3.1252162e-06 -312.30197 0 1235800 -312.30197 -312.30197 2.8863399e-08 1.4243216e-08 4.0484775e-08 3.1862206e-08 -312.30197 0 1235841 -312.30197 -312.30197 1.099646e-09 2.5160733e-09 -2.4572968e-09 3.2401613e-09 -312.30197 0 Loop time of 13.9547 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.301649696 -312.301967573 -312.301967573 Force two-norm initial, final = 0.279549 1.29092e-11 Force max component initial, final = 0.207878 3.93868e-12 Final line search alpha, max atom move = 1 3.93868e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.703 | 12.703 | 12.703 | 0.0 | 91.03 Neigh | 0.25764 | 0.25764 | 0.25764 | 0.0 | 1.85 Comm | 0.21297 | 0.21297 | 0.21297 | 0.0 | 1.53 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.16 Other | | 0.7591 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235841 -312.28582 -312.28582 -20.087354 -46.112348 -27.285537 13.135823 -312.28582 0 1235900 -312.28587 -312.28587 -0.099091924 0.17634776 -0.23369662 -0.2399269 -312.28587 0 1236000 -312.28587 -312.28587 -0.0060117351 -0.021502089 0.065412286 -0.061945402 -312.28587 0 1236024 -312.28587 -312.28587 0.00080754085 0.0049251934 -0.00035161422 -0.0021509567 -312.28587 0 Loop time of 3.06711 on 1 procs for 183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.28581701 -312.285872881 -312.285872881 Force two-norm initial, final = 0.0760442 8.34e-06 Force max component initial, final = 0.0560584 5.9875e-06 Final line search alpha, max atom move = 1 5.9875e-06 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7846 | 2.7846 | 2.7846 | 0.0 | 90.79 Neigh | 0.071478 | 0.071478 | 0.071478 | 0.0 | 2.33 Comm | 0.010295 | 0.010295 | 0.010295 | 0.0 | 0.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Other | | 0.2004 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 1236024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236024 -312.28793 -312.28793 -43.466976 -10.71525 -37.73775 -81.947928 -312.28793 0 1236100 -312.28797 -312.28797 1.6528086 -1.6714786 -3.5794124 10.209317 -312.28797 0 1236200 -312.28798 -312.28798 0.057304536 -0.17608943 0.97166305 -0.62366001 -312.28798 0 1236300 -312.28798 -312.28798 -0.11038383 -0.034235654 -0.086775004 -0.21014083 -312.28798 0 1236400 -312.28798 -312.28798 -3.5658241e-05 -0.00096869761 0.0030832921 -0.0022215693 -312.28798 0 1236500 -312.28798 -312.28798 -5.5353731e-06 5.8607366e-07 -1.240292e-05 -4.7892727e-06 -312.28798 0 1236600 -312.28798 -312.28798 2.0345702e-08 2.0323001e-08 4.8860999e-08 -8.1468938e-09 -312.28798 0 1236615 -312.28798 -312.28798 -2.282569e-09 7.3338551e-09 -2.0541483e-08 6.3599214e-09 -312.28798 0 Loop time of 9.92054 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.287929898 -312.287976272 -312.287976272 Force two-norm initial, final = 0.111438 2.93202e-11 Force max component initial, final = 0.0996213 2.49695e-11 Final line search alpha, max atom move = 1 2.49695e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9854 | 8.9854 | 8.9854 | 0.0 | 90.57 Neigh | 0.14819 | 0.14819 | 0.14819 | 0.0 | 1.49 Comm | 0.20848 | 0.20848 | 0.20848 | 0.0 | 2.10 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.02153 | 0.02153 | 0.02153 | 0.0 | 0.22 Other | | 0.5567 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236615 -312.30912 -312.30912 -55.454161 -1.1808289 -15.048803 -150.13285 -312.30912 0 1236700 -312.30928 -312.30928 -1.4616105 -3.8512809 0.34246486 -0.87601561 -312.30928 0 1236800 -312.30928 -312.30928 -0.28757841 0.68190495 -0.62585935 -0.91878083 -312.30928 0 1236900 -312.30928 -312.30928 -0.0034698733 0.37182126 -0.16743359 -0.21479729 -312.30928 0 1237000 -312.30928 -312.30928 -0.0072052207 -0.038834343 -0.025718889 0.04293757 -312.30928 0 1237100 -312.30928 -312.30928 -0.0013178664 -0.00093300765 -0.0022569645 -0.00076362718 -312.30928 0 1237200 -312.30928 -312.30928 -1.9380723e-06 -4.2363321e-06 -2.6363029e-06 1.0584181e-06 -312.30928 0 1237300 -312.30928 -312.30928 -6.3463852e-08 -2.8102287e-07 1.3353155e-07 -4.2900242e-08 -312.30928 0 1237316 -312.30928 -312.30928 -4.2722493e-07 -2.1690525e-07 -6.6149977e-07 -4.0326979e-07 -312.30928 0 Loop time of 11.826 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.30912477 -312.309283441 -312.309283441 Force two-norm initial, final = 0.190236 1.21325e-09 Force max component initial, final = 0.182493 8.04019e-10 Final line search alpha, max atom move = 1 8.04019e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.748 | 10.748 | 10.748 | 0.0 | 90.89 Neigh | 0.24915 | 0.24915 | 0.24915 | 0.0 | 2.11 Comm | 0.28855 | 0.28855 | 0.28855 | 0.0 | 2.44 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.18 Other | | 0.5181 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 42 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 : 1237316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237316 -312.34841 -312.34841 -79.022348 86.921843 -31.582505 -292.40638 -312.34841 0 1237400 -312.34895 -312.34895 9.3157235 8.2708912 0.79196849 18.884311 -312.34895 0 1237500 -312.34895 -312.34895 -0.12061144 -0.11715353 -0.18002969 -0.064651093 -312.34895 0 1237600 -312.34895 -312.34895 -0.015409896 0.0034952352 -0.12433142 0.074606494 -312.34895 0 1237700 -312.34895 -312.34895 -0.0017275796 0.0053180152 -0.0049792636 -0.0055214906 -312.34895 0 1237800 -312.34895 -312.34895 3.0819911e-06 -1.9908463e-05 3.7051403e-05 -7.8969666e-06 -312.34895 0 1237900 -312.34895 -312.34895 3.1679984e-06 3.0659089e-06 3.5444789e-06 2.8936074e-06 -312.34895 0 1238000 -312.34895 -312.34895 -1.3896361e-09 -6.5899948e-09 1.5547722e-08 -1.3126635e-08 -312.34895 0 1238046 -312.34895 -312.34895 -4.5241575e-09 -8.5960597e-09 -2.0573985e-09 -2.9190143e-09 -312.34895 0 Loop time of 12.1988 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.348413967 -312.348954557 -312.348954557 Force two-norm initial, final = 0.383447 1.46384e-11 Force max component initial, final = 0.355403 1.0446e-11 Final line search alpha, max atom move = 1 1.0446e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 90.31 Neigh | 0.28806 | 0.28806 | 0.28806 | 0.0 | 2.36 Comm | 0.27381 | 0.27381 | 0.27381 | 0.0 | 2.24 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.01 Other | | 0.6184 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1238046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238046 -312.40341 -312.40341 -84.321008 155.8518 -38.39466 -370.42016 -312.40341 0 1238100 -312.40435 -312.40435 -7.2077412 -5.3671949 -17.88411 1.6280812 -312.40435 0 1238200 -312.4044 -312.4044 -3.8263994 2.9422296 -5.2640407 -9.1573873 -312.4044 0 1238300 -312.4044 -312.4044 0.1089306 1.9537106 0.035100947 -1.6620197 -312.4044 0 1238400 -312.4044 -312.4044 -0.020584005 -0.046924157 -0.012240877 -0.0025869795 -312.4044 0 1238500 -312.4044 -312.4044 0.0064506345 -0.37262503 0.15285764 0.23911929 -312.4044 0 1238600 -312.4044 -312.4044 0.0061898025 0.015634369 0.008295109 -0.0053600707 -312.4044 0 1238614 -312.4044 -312.4044 0.00054468924 0.00043956047 0.0072315523 -0.0060370451 -312.4044 0 Loop time of 9.89363 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.403411591 -312.404400782 -312.404400782 Force two-norm initial, final = 0.506404 1.93917e-05 Force max component initial, final = 0.450167 8.78766e-06 Final line search alpha, max atom move = 1 8.78766e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.579 | 8.579 | 8.579 | 0.0 | 86.71 Neigh | 0.47484 | 0.47484 | 0.47484 | 0.0 | 4.80 Comm | 0.27299 | 0.27299 | 0.27299 | 0.0 | 2.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.01 Other | | 0.5654 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238614 -312.47337 -312.47337 -76.066191 239.29327 -14.627815 -452.86402 -312.47337 0 1238700 -312.47488 -312.47488 -25.946102 -28.293522 -31.337658 -18.207125 -312.47488 0 1238800 -312.47488 -312.47488 0.46209438 0.75202379 -0.21239473 0.84665407 -312.47488 0 1238900 -312.47488 -312.47488 0.068578721 -0.050986043 -0.027493593 0.2842158 -312.47488 0 1239000 -312.47488 -312.47488 -0.00096170872 0.010896189 -0.01922898 0.0054476646 -312.47488 0 1239100 -312.47488 -312.47488 -0.00063613805 -0.00076573975 -0.00045888773 -0.00068378667 -312.47488 0 1239200 -312.47488 -312.47488 0.00013903799 0.00023748444 7.8428846e-05 0.00010120067 -312.47488 0 1239300 -312.47488 -312.47488 -7.7823662e-06 -1.2962741e-05 -3.5045888e-06 -6.8797687e-06 -312.47488 0 1239400 -312.47488 -312.47488 -4.0780217e-09 -1.7081493e-08 9.184704e-09 -4.337276e-09 -312.47488 0 1239427 -312.47488 -312.47488 5.2141576e-08 4.4483226e-08 3.1169842e-08 8.0771661e-08 -312.47488 0 Loop time of 13.7259 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.473365634 -312.474883594 -312.474883594 Force two-norm initial, final = 0.641532 1.23355e-10 Force max component initial, final = 0.550282 9.81591e-11 Final line search alpha, max atom move = 1 9.81591e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.318 | 12.318 | 12.318 | 0.0 | 89.74 Neigh | 0.35161 | 0.35161 | 0.35161 | 0.0 | 2.56 Comm | 0.27556 | 0.27556 | 0.27556 | 0.0 | 2.01 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 0.01 Other | | 0.7792 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 71 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 : 1239427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239427 -312.5547 -312.5547 -102.46662 270.8584 -52.208896 -526.04935 -312.5547 0 1239500 -312.55677 -312.55677 12.535575 -0.17493065 14.594862 23.186793 -312.55677 0 1239600 -312.5568 -312.5568 0.11243943 -0.023372135 0.62728971 -0.26659927 -312.5568 0 1239700 -312.5568 -312.5568 0.23913011 0.31410143 0.67714446 -0.27385555 -312.5568 0 1239800 -312.5568 -312.5568 -0.0036985864 -0.006517522 -0.0010476725 -0.0035305646 -312.5568 0 1239900 -312.5568 -312.5568 -0.00013256966 -0.0008306247 -0.0042323205 0.0046652363 -312.5568 0 1239985 -312.5568 -312.5568 0.00040669268 0.00064409968 0.00091445201 -0.00033847365 -312.5568 0 Loop time of 9.42664 on 1 procs for 558 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 = -312.554696472 -312.556802059 -312.556802059 Force two-norm initial, final = 0.744068 1.423e-06 Force max component initial, final = 0.639123 1.11093e-06 Final line search alpha, max atom move = 1 1.11093e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3484 | 8.3484 | 8.3484 | 0.0 | 88.56 Neigh | 0.28967 | 0.28967 | 0.28967 | 0.0 | 3.07 Comm | 0.28564 | 0.28564 | 0.28564 | 0.0 | 3.03 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.5016 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1239985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239985 -312.64316 -312.64316 -109.15438 294.92453 -54.206292 -568.18139 -312.64316 0 1240000 -312.64526 -312.64526 -29.057661 -87.826825 -8.4391117 9.0929542 -312.64526 0 1240100 -312.64567 -312.64567 -2.6345814 9.3908035 -23.371386 6.0768384 -312.64567 0 1240200 -312.64569 -312.64569 -0.81278811 -1.3173569 0.35991924 -1.4809266 -312.64569 0 1240300 -312.64569 -312.64569 -0.21762506 -0.010322328 -1.6440628 1.00151 -312.64569 0 1240400 -312.64569 -312.64569 -0.10699242 -0.17599271 -0.023180977 -0.12180358 -312.64569 0 1240500 -312.64569 -312.64569 0.0026413708 0.0072421367 -0.011840515 0.012522491 -312.64569 0 1240600 -312.64569 -312.64569 -2.640163e-05 -4.4243954e-05 6.2424244e-05 -9.7385181e-05 -312.64569 0 1240654 -312.64569 -312.64569 2.3798896e-06 -3.2128788e-06 3.7733166e-06 6.5792309e-06 -312.64569 0 Loop time of 11.4834 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.643164897 -312.645691846 -312.645691846 Force two-norm initial, final = 0.805053 1.60397e-08 Force max component initial, final = 0.690191 7.99328e-09 Final line search alpha, max atom move = 1 7.99328e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 90.04 Neigh | 0.43076 | 0.43076 | 0.43076 | 0.0 | 3.75 Comm | 0.15542 | 0.15542 | 0.15542 | 0.0 | 1.35 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.01 Other | | 0.5557 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 1240654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240654 -312.73414 -312.73414 -83.376604 333.04662 -35.190965 -547.98547 -312.73414 0 1240700 -312.73658 -312.73658 -0.8137837 -2.0896265 -9.5737239 9.2219993 -312.73658 0 1240800 -312.7367 -312.7367 0.397849 1.1976482 -0.47556404 0.47146288 -312.7367 0 1240900 -312.7367 -312.7367 -0.25923073 -0.10351714 -0.43248951 -0.24168554 -312.7367 0 1241000 -312.7367 -312.7367 -0.17568195 -0.10816738 -0.3364622 -0.082416262 -312.7367 0 1241100 -312.7367 -312.7367 0.035834367 -0.10809315 -0.066748598 0.28234485 -312.7367 0 1241200 -312.7367 -312.7367 -0.00066108563 -0.0011134575 -0.00081060841 -5.9191e-05 -312.7367 0 1241300 -312.7367 -312.7367 -8.3471628e-05 -8.2374661e-05 -5.8417979e-05 -0.00010962224 -312.7367 0 1241376 -312.7367 -312.7367 -1.2147877e-06 -0.0001504761 0.0001478452 -1.0134668e-06 -312.7367 0 Loop time of 12.1821 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.734139084 -312.736698218 -312.736698218 Force two-norm initial, final = 0.805382 2.56983e-07 Force max component initial, final = 0.665537 1.82674e-07 Final line search alpha, max atom move = 1 1.82674e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.911 | 10.911 | 10.911 | 0.0 | 89.57 Neigh | 0.43062 | 0.43062 | 0.43062 | 0.0 | 3.53 Comm | 0.17255 | 0.17255 | 0.17255 | 0.0 | 1.42 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 0.6657 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 1241376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241376 -312.82241 -312.82241 -106.27286 283.80132 -48.01438 -554.60554 -312.82241 0 1241400 -312.82466 -312.82466 -41.381144 39.571202 -100.33934 -63.37529 -312.82466 0 1241500 -312.82497 -312.82497 6.4882909 -1.5206783 19.261895 1.723656 -312.82497 0 1241600 -312.82497 -312.82497 1.2495912 0.4909109 1.8127594 1.4451033 -312.82497 0 1241700 -312.82498 -312.82498 0.78548413 0.89651348 2.382978 -0.92303913 -312.82498 0 1241800 -312.82498 -312.82498 0.15895089 0.30370698 0.33716755 -0.16402186 -312.82498 0 1241900 -312.82498 -312.82498 -0.003211612 0.046105097 0.031008282 -0.086748215 -312.82498 0 1242000 -312.82498 -312.82498 -0.049266292 -0.049007394 -0.051891891 -0.04689959 -312.82498 0 1242100 -312.82498 -312.82498 -0.016460778 -0.022193764 -0.011289154 -0.015899417 -312.82498 0 1242183 -312.82498 -312.82498 0.00094526012 0.0011204562 0.00093520014 0.00078012406 -312.82498 0 Loop time of 13.6737 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.822413589 -312.824975463 -312.824975463 Force two-norm initial, final = 0.783738 2.10124e-06 Force max component initial, final = 0.67348 1.35997e-06 Final line search alpha, max atom move = 1 1.35997e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.093 | 12.093 | 12.093 | 0.0 | 88.44 Neigh | 0.42335 | 0.42335 | 0.42335 | 0.0 | 3.10 Comm | 0.32431 | 0.32431 | 0.32431 | 0.0 | 2.37 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.017921 | 0.017921 | 0.017921 | 0.0 | 0.13 Other | | 0.8151 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242183 -312.902 -312.902 -108.52507 217.73758 -47.310679 -496.00212 -312.902 0 1242200 -312.90373 -312.90373 -2.8199096 22.927221 -14.062814 -17.324135 -312.90373 0 1242300 -312.90407 -312.90407 1.7671917 2.3722186 -2.9578073 5.8871638 -312.90407 0 1242400 -312.9041 -312.9041 0.35643392 -1.1730759 4.3815688 -2.1391912 -312.9041 0 1242500 -312.9041 -312.9041 1.8871973 1.5121798 2.9483216 1.2010905 -312.9041 0 1242600 -312.9041 -312.9041 -0.81467514 -1.215757 -0.22439962 -1.0038688 -312.9041 0 1242700 -312.9041 -312.9041 -0.016716032 -0.026471471 -0.030102709 0.0064260823 -312.9041 0 1242800 -312.9041 -312.9041 6.7666845e-05 8.9720736e-06 0.0003514089 -0.00015738043 -312.9041 0 1242900 -312.9041 -312.9041 -8.6818367e-07 -2.8272161e-07 8.022035e-07 -3.1240329e-06 -312.9041 0 1242915 -312.9041 -312.9041 2.9902951e-05 6.2858005e-06 2.0469497e-05 6.2953556e-05 -312.9041 0 Loop time of 12.6647 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.901997345 -312.904098197 -312.904098197 Force two-norm initial, final = 0.683399 8.10769e-08 Force max component initial, final = 0.602192 7.6443e-08 Final line search alpha, max atom move = 1 7.6443e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.179 | 11.179 | 11.179 | 0.0 | 88.27 Neigh | 0.56551 | 0.56551 | 0.56551 | 0.0 | 4.47 Comm | 0.25331 | 0.25331 | 0.25331 | 0.0 | 2.00 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.01 Other | | 0.6652 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 1242915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242915 -312.96611 -312.96611 -90.037564 158.88911 -4.3084993 -424.6933 -312.96611 0 1243000 -312.96745 -312.96745 7.0698266 -20.524467 23.874424 17.859523 -312.96745 0 1243100 -312.9675 -312.9675 2.0170747 2.4179047 3.4326746 0.2006448 -312.9675 0 1243200 -312.9675 -312.9675 -0.52804516 0.12414808 -0.12339394 -1.5848896 -312.9675 0 1243300 -312.9675 -312.9675 0.0081691952 -0.18947893 0.14261738 0.071369136 -312.9675 0 1243400 -312.9675 -312.9675 0.055264408 -0.16753374 0.33724539 -0.0039184317 -312.9675 0 1243500 -312.9675 -312.9675 0.044579275 0.1797728 -0.050139338 0.0041043623 -312.9675 0 1243523 -312.9675 -312.9675 -0.019038914 -0.077688 0.010002564 0.010568696 -312.9675 0 Loop time of 10.5746 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.96610761 -312.967497352 -312.967497352 Force two-norm initial, final = 0.568069 9.90305e-05 Force max component initial, final = 0.515513 9.42714e-05 Final line search alpha, max atom move = 1 9.42714e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2211 | 9.2211 | 9.2211 | 0.0 | 87.20 Neigh | 0.47407 | 0.47407 | 0.47407 | 0.0 | 4.48 Comm | 0.27867 | 0.27867 | 0.27867 | 0.0 | 2.64 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.01 Other | | 0.5994 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 99 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243523 -313.00767 -313.00767 -76.357608 95.336489 22.840706 -347.25002 -313.00767 0 1243600 -313.00838 -313.00838 -3.9880632 9.2604132 -8.4967933 -12.72781 -313.00838 0 1243700 -313.00842 -313.00842 -2.224765 -0.96863719 -5.1973084 -0.50834935 -313.00842 0 1243800 -313.00843 -313.00843 -3.2474822 -2.2346368 -5.8808256 -1.6269843 -313.00843 0 1243900 -313.00843 -313.00843 -0.6333608 -0.90713886 -0.54782257 -0.44512098 -313.00843 0 1244000 -313.00843 -313.00843 0.057955072 0.048608282 0.15626247 -0.03100554 -313.00843 0 1244100 -313.00843 -313.00843 0.0087858138 0.01035288 0.048697582 -0.032693021 -313.00843 0 1244200 -313.00843 -313.00843 -0.011755125 -0.01044503 0.02059816 -0.045418506 -313.00843 0 1244276 -313.00843 -313.00843 -0.048557095 0.00086593873 -0.056714514 -0.08982271 -313.00843 0 Loop time of 12.9312 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.007665488 -313.008429297 -313.008429297 Force two-norm initial, final = 0.448084 0.00013043 Force max component initial, final = 0.421452 0.000109029 Final line search alpha, max atom move = 1 0.000109029 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.385 | 11.385 | 11.385 | 0.0 | 88.04 Neigh | 0.48413 | 0.48413 | 0.48413 | 0.0 | 3.74 Comm | 0.29423 | 0.29423 | 0.29423 | 0.0 | 2.28 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.021949 | 0.021949 | 0.021949 | 0.0 | 0.17 Other | | 0.7457 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 Neighbor list builds = 88 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 : 1244276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244276 -313.02219 -313.02219 -43.719192 -2.6795198 -35.704764 -92.773294 -313.02219 0 1244300 -313.02227 -313.02227 -2.6775201 -3.7638378 0.16905896 -4.4377815 -313.02227 0 1244400 -313.02228 -313.02228 0.010075267 -0.69351336 -0.72676151 1.4505007 -313.02228 0 1244500 -313.02228 -313.02228 -2.676255 -2.6061984 -2.3329527 -3.0896138 -313.02228 0 1244600 -313.02228 -313.02228 0.30701202 -0.089083289 0.13133519 0.87878417 -313.02228 0 1244700 -313.02228 -313.02228 0.094252804 0.12589917 0.043354349 0.11350489 -313.02228 0 1244800 -313.02228 -313.02228 -0.0011025351 0.050961791 -0.039004614 -0.015264782 -313.02228 0 1244900 -313.02228 -313.02228 0.0084035227 0.035795923 0.0036025054 -0.01418786 -313.02228 0 1245000 -313.02228 -313.02228 -0.00011720227 -0.00059376548 -0.0019938582 0.0022360169 -313.02228 0 1245100 -313.02228 -313.02228 -7.6884427e-07 1.457617e-05 7.2928082e-06 -2.4175511e-05 -313.02228 0 1245170 -313.02228 -313.02228 -5.2117739e-08 2.640421e-07 -2.0745738e-07 -2.1293793e-07 -313.02228 0 Loop time of 14.9223 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.0221907 -313.022284783 -313.022284783 Force two-norm initial, final = 0.126567 5.56712e-10 Force max component initial, final = 0.112585 3.20403e-10 Final line search alpha, max atom move = 1 3.20403e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.679 | 13.679 | 13.679 | 0.0 | 91.67 Neigh | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.82 Comm | 0.37086 | 0.37086 | 0.37086 | 0.0 | 2.49 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.01 Other | | 0.7475 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 Neighbor list builds = 28 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 : 1245170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245170 -313.00743 -313.00743 18.854274 -78.554732 42.564017 92.553537 -313.00743 0 1245200 -313.00751 -313.00751 -1.611101 -1.5635506 -3.3196788 0.049926328 -313.00751 0 1245300 -313.00752 -313.00752 -0.63103278 -0.64856155 0.045609709 -1.2901465 -313.00752 0 1245400 -313.00752 -313.00752 -0.21671237 -0.28797817 0.10566745 -0.46782638 -313.00752 0 1245500 -313.00752 -313.00752 -0.045089577 -0.087164521 -0.072263148 0.024158938 -313.00752 0 1245595 -313.00752 -313.00752 0.00021466156 0.0008066808 -0.00028246851 0.0001197724 -313.00752 0 Loop time of 7.0873 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.007430109 -313.007521278 -313.007521278 Force two-norm initial, final = 0.160214 2.17607e-06 Force max component initial, final = 0.112312 9.79001e-07 Final line search alpha, max atom move = 1 9.79001e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.468 | 6.468 | 6.468 | 0.0 | 91.26 Neigh | 0.094813 | 0.094813 | 0.094813 | 0.0 | 1.34 Comm | 0.12139 | 0.12139 | 0.12139 | 0.0 | 1.71 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.00 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.01 Other | | 0.4021 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 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 : 1245595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245595 -312.96535 -312.96535 53.294741 -166.36275 65.801621 260.44535 -312.96535 0 1245600 -312.96571 -312.96571 4.6028082 15.037332 0.05877176 -1.287679 -312.96571 0 1245700 -312.96591 -312.96591 -2.1569746 -3.0585715 -1.6002002 -1.8121521 -312.96591 0 1245800 -312.96591 -312.96591 0.032671066 0.50140765 -0.10203857 -0.30135588 -312.96591 0 1245900 -312.96591 -312.96591 -0.11008516 -0.13332564 -0.058813233 -0.1381166 -312.96591 0 1246000 -312.96591 -312.96591 -0.27924938 -0.41143398 -0.14504991 -0.28126426 -312.96591 0 1246054 -312.96591 -312.96591 -0.061695037 -0.088528762 -0.081327884 -0.015228463 -312.96591 0 Loop time of 7.86526 on 1 procs for 459 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.96534508 -312.965913069 -312.965913069 Force two-norm initial, final = 0.394357 0.00014946 Force max component initial, final = 0.316054 0.000107458 Final line search alpha, max atom move = 1 0.000107458 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0074 | 7.0074 | 7.0074 | 0.0 | 89.09 Neigh | 0.22383 | 0.22383 | 0.22383 | 0.0 | 2.85 Comm | 0.20301 | 0.20301 | 0.20301 | 0.0 | 2.58 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.01 Other | | 0.4299 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 1246054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246054 -312.90193 -312.90193 147.53745 -171.79609 108.61786 505.79058 -312.90193 0 1246100 -312.90347 -312.90347 -0.8747727 -5.0040892 -1.7624995 4.1422707 -312.90347 0 1246200 -312.90355 -312.90355 -0.59771337 -9.5505916 4.765733 2.9917185 -312.90355 0 1246300 -312.90355 -312.90355 -0.48090904 -1.5822029 2.389383 -2.2499072 -312.90355 0 1246400 -312.90356 -312.90356 0.82485923 1.3657964 0.91658727 0.192194 -312.90356 0 1246500 -312.90356 -312.90356 -0.019093184 -0.093135997 -0.0085944773 0.044450924 -312.90356 0 1246600 -312.90356 -312.90356 -0.0021278898 -0.004093343 -0.00085130715 -0.0014390192 -312.90356 0 1246614 -312.90356 -312.90356 0.0001513533 -2.4480522e-05 0.0002323661 0.00024617433 -312.90356 0 Loop time of 9.46338 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.901933292 -312.903555336 -312.903555336 Force two-norm initial, final = 0.677816 6.95525e-07 Force max component initial, final = 0.61383 2.98728e-07 Final line search alpha, max atom move = 1 2.98728e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4984 | 8.4984 | 8.4984 | 0.0 | 89.80 Neigh | 0.30323 | 0.30323 | 0.30323 | 0.0 | 3.20 Comm | 0.11421 | 0.11421 | 0.11421 | 0.0 | 1.21 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.01 Other | | 0.5462 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 1246614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246614 -312.82548 -312.82548 164.71233 -237.30212 107.85106 623.58803 -312.82548 0 1246700 -312.82782 -312.82782 -15.750455 -8.4407809 -73.173048 34.362464 -312.82782 0 1246800 -312.82785 -312.82785 1.8823255 0.99967166 0.85851816 3.7887866 -312.82785 0 1246900 -312.82785 -312.82785 -0.59101067 -0.86429852 -1.1425607 0.23382716 -312.82785 0 1247000 -312.82785 -312.82785 0.019482195 0.095277339 0.14210811 -0.17893887 -312.82785 0 1247100 -312.82785 -312.82785 0.32757433 0.060282774 0.54268517 0.37975504 -312.82785 0 1247200 -312.82785 -312.82785 -0.037116385 -0.0071812062 -0.086775678 -0.017392271 -312.82785 0 1247300 -312.82785 -312.82785 0.00020611219 -0.0044682026 0.017261333 -0.012174794 -312.82785 0 1247400 -312.82785 -312.82785 -0.0043227795 -0.0033131221 -0.0041784396 -0.0054767769 -312.82785 0 1247462 -312.82785 -312.82785 -5.0867476e-06 -1.5377135e-05 7.7120698e-05 -7.7003806e-05 -312.82785 0 Loop time of 14.3648 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.825480677 -312.827851118 -312.827851118 Force two-norm initial, final = 0.840011 1.34142e-07 Force max component initial, final = 0.756945 9.36237e-08 Final line search alpha, max atom move = 1 9.36237e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.8 | 12.8 | 12.8 | 0.0 | 89.11 Neigh | 0.38973 | 0.38973 | 0.38973 | 0.0 | 2.71 Comm | 0.26561 | 0.26561 | 0.26561 | 0.0 | 1.85 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.01 Other | | 0.9069 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 77 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 : 1247462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247462 -312.74249 -312.74249 133.87833 -265.03088 131.00344 535.66244 -312.74249 0 1247500 -312.74481 -312.74481 5.810895 3.4700671 22.612461 -8.6498432 -312.74481 0 1247600 -312.74497 -312.74497 0.5446637 0.29679275 0.6870401 0.65015826 -312.74497 0 1247700 -312.74497 -312.74497 0.28389962 0.13389856 0.17128804 0.54651228 -312.74497 0 1247800 -312.74497 -312.74497 -0.17110528 -0.24561774 -0.24954193 -0.018156178 -312.74497 0 1247900 -312.74497 -312.74497 0.068741057 0.070299251 0.17233148 -0.036407565 -312.74497 0 1248000 -312.74497 -312.74497 0.046134187 0.068123078 -0.0016588197 0.071938304 -312.74497 0 1248100 -312.74497 -312.74497 0.11142776 0.010735435 0.26599389 0.057553939 -312.74497 0 1248200 -312.74497 -312.74497 0.0029646892 -0.011868913 0.017767673 0.0029953081 -312.74497 0 1248300 -312.74497 -312.74497 0.0038386391 0.0039042458 0.001553715 0.0060579565 -312.74497 0 1248400 -312.74497 -312.74497 -0.00042924151 -0.0006149359 -0.00034336173 -0.00032942691 -312.74497 0 1248500 -312.74497 -312.74497 8.0638145e-05 6.3750176e-05 5.6097121e-05 0.00012206714 -312.74497 0 1248532 -312.74497 -312.74497 -1.6666413e-06 -2.6624547e-06 -2.7008818e-06 3.6341266e-07 -312.74497 0 Loop time of 17.8466 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.742493316 -312.744966929 -312.744966929 Force two-norm initial, final = 0.7673 1.04262e-08 Force max component initial, final = 0.650368 3.27952e-09 Final line search alpha, max atom move = 1 3.27952e-09 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.959 | 15.959 | 15.959 | 0.0 | 89.42 Neigh | 0.28817 | 0.28817 | 0.28817 | 0.0 | 1.61 Comm | 0.37768 | 0.37768 | 0.37768 | 0.0 | 2.12 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 0.01 Other | | 1.219 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 1248532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248532 -312.65847 -312.65847 122.97564 -263.0201 119.73873 512.2083 -312.65847 0 1248600 -312.66077 -312.66077 6.078153 2.4950924 6.4555508 9.283816 -312.66077 0 1248700 -312.66082 -312.66082 -4.0295682 -5.9248189 -1.7302668 -4.4336188 -312.66082 0 1248800 -312.66082 -312.66082 0.61999886 0.72474496 0.52534465 0.60990695 -312.66082 0 1248900 -312.66082 -312.66082 -0.36352564 0.26457835 -1.1495973 -0.20555801 -312.66082 0 1249000 -312.66082 -312.66082 -0.097029908 0.26064426 -0.2261226 -0.32561138 -312.66082 0 1249100 -312.66082 -312.66082 -0.015545184 -0.002427104 -0.028158103 -0.016050347 -312.66082 0 1249200 -312.66082 -312.66082 -9.0029957e-06 3.6581637e-05 4.1214391e-06 -6.7712064e-05 -312.66082 0 1249210 -312.66082 -312.66082 -0.0004253841 -0.00011957829 -4.2102272e-05 -0.0011144717 -312.66082 0 Loop time of 11.4071 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.658470685 -312.660817141 -312.660817141 Force two-norm initial, final = 0.740253 1.39135e-06 Force max component initial, final = 0.622036 1.3533e-06 Final line search alpha, max atom move = 1 1.3533e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 89.95 Neigh | 0.31944 | 0.31944 | 0.31944 | 0.0 | 2.80 Comm | 0.23527 | 0.23527 | 0.23527 | 0.0 | 2.06 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.01 Other | | 0.5898 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 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 : 1249210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249210 -312.5798 -312.5798 75.975551 -323.53855 66.118817 485.34638 -312.5798 0 1249300 -312.58189 -312.58189 -2.5752418 -15.087962 1.13267 6.2295664 -312.58189 0 1249400 -312.58195 -312.58195 2.2528771 5.5810075 0.25296905 0.92465482 -312.58195 0 1249500 -312.58195 -312.58195 0.81503131 0.53192831 0.98716742 0.9259982 -312.58195 0 1249600 -312.58195 -312.58195 0.52953378 1.242534 0.54077437 -0.19470705 -312.58195 0 1249700 -312.58195 -312.58195 0.056384218 0.21211628 0.023658862 -0.066622486 -312.58195 0 1249800 -312.58195 -312.58195 0.034493809 0.056027185 0.022486882 0.024967361 -312.58195 0 1249900 -312.58195 -312.58195 0.015785494 0.0091653632 -0.03547366 0.073664777 -312.58195 0 1250000 -312.58195 -312.58195 0.014093889 0.014706972 0.011528459 0.016046236 -312.58195 0 1250022 -312.58195 -312.58195 5.1569247e-05 -0.00041764007 0.0009030054 -0.00033065759 -312.58195 0 Loop time of 13.7777 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.579796606 -312.581949115 -312.581949115 Force two-norm initial, final = 0.735663 2.0315e-06 Force max component initial, final = 0.589535 1.09702e-06 Final line search alpha, max atom move = 1 1.09702e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 88.69 Neigh | 0.47173 | 0.47173 | 0.47173 | 0.0 | 3.42 Comm | 0.31497 | 0.31497 | 0.31497 | 0.0 | 2.29 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0016842 | 0.0016842 | 0.0016842 | 0.0 | 0.01 Other | | 0.77 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 1250022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250022 -312.51206 -312.51206 48.000908 -261.81138 50.583282 355.23082 -312.51206 0 1250100 -312.51351 -312.51351 -13.560703 -25.214294 -12.444101 -3.0237129 -312.51351 0 1250200 -312.51352 -312.51352 7.6144155 6.726931 2.7474702 13.368845 -312.51352 0 1250300 -312.51353 -312.51353 3.4331581 1.7223794 2.1610947 6.4160003 -312.51353 0 1250400 -312.51353 -312.51353 0.094077327 0.2331175 -0.073690264 0.12280474 -312.51353 0 1250500 -312.51353 -312.51353 0.0083247476 0.011617131 0.01382597 -0.00046885819 -312.51353 0 1250600 -312.51353 -312.51353 -0.00021336727 -0.00021909877 5.1519274e-05 -0.00047252232 -312.51353 0 1250696 -312.51353 -312.51353 -6.6841939e-06 -5.7590979e-06 7.2791663e-05 -8.7085147e-05 -312.51353 0 Loop time of 11.4614 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.51205958 -312.513528847 -312.513528847 Force two-norm initial, final = 0.561725 1.38396e-07 Force max component initial, final = 0.43159 1.05792e-07 Final line search alpha, max atom move = 1 1.05792e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.116 | 10.116 | 10.116 | 0.0 | 88.26 Neigh | 0.31329 | 0.31329 | 0.31329 | 0.0 | 2.73 Comm | 0.21534 | 0.21534 | 0.21534 | 0.0 | 1.88 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.01 Other | | 0.8151 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 64 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 : 1250696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250696 -312.45715 -312.45715 57.651437 -229.20308 55.933157 346.22423 -312.45715 0 1250700 -312.4578 -312.4578 50.251859 46.777479 -104.29443 208.27253 -312.4578 0 1250800 -312.45813 -312.45813 3.3608198 -3.0108652 8.2211078 4.8722169 -312.45813 0 1250900 -312.45813 -312.45813 0.41876509 1.4854154 1.4728914 -1.7020115 -312.45813 0 1251000 -312.45814 -312.45814 -0.77968908 -1.7303741 -1.0001642 0.39147108 -312.45814 0 1251100 -312.45814 -312.45814 -0.57264772 -0.43655638 -1.2662057 -0.015181068 -312.45814 0 1251200 -312.45814 -312.45814 -0.21480306 0.05934592 0.011182258 -0.71493736 -312.45814 0 1251300 -312.45814 -312.45814 -0.19541686 -0.023499958 -0.0092726902 -0.55347792 -312.45814 0 1251400 -312.45814 -312.45814 0.083322098 0.32132491 -0.062873112 -0.0084855053 -312.45814 0 1251500 -312.45814 -312.45814 -0.061209658 -0.02418066 -0.16130391 0.0018555917 -312.45814 0 1251514 -312.45814 -312.45814 0.016455407 0.015188701 0.015843968 0.018333552 -312.45814 0 Loop time of 13.7133 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.457151838 -312.458136117 -312.458136117 Force two-norm initial, final = 0.525362 4.76886e-05 Force max component initial, final = 0.420707 2.22755e-05 Final line search alpha, max atom move = 1 2.22755e-05 Iterations, force evaluations = 818 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 90.00 Neigh | 0.21709 | 0.21709 | 0.21709 | 0.0 | 1.58 Comm | 0.26636 | 0.26636 | 0.26636 | 0.0 | 1.94 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.15 Modify | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.01 Other | | 0.8661 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 1251514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251514 -312.41742 -312.41742 -16.095549 -227.28888 5.8621935 173.14004 -312.41742 0 1251600 -312.41782 -312.41782 -0.78750061 -0.51517036 -9.1778881 7.3305566 -312.41782 0 1251700 -312.41782 -312.41782 0.09565992 0.11801889 -0.19106833 0.36002921 -312.41782 0 1251800 -312.41782 -312.41782 -0.089159774 -0.038795657 -0.14929317 -0.079390491 -312.41782 0 1251900 -312.41782 -312.41782 0.0097683903 0.013042432 0.0060687604 0.010193979 -312.41782 0 1252000 -312.41782 -312.41782 -0.0017477485 -0.0038396313 -0.0033165486 0.0019129345 -312.41782 0 1252015 -312.41782 -312.41782 0.00040653562 -0.00015106413 0.00092047833 0.00045019265 -312.41782 0 Loop time of 8.50003 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.417417257 -312.417818897 -312.417818897 Force two-norm initial, final = 0.359011 1.29053e-06 Force max component initial, final = 0.276213 1.11855e-06 Final line search alpha, max atom move = 1 1.11855e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6383 | 7.6383 | 7.6383 | 0.0 | 89.86 Neigh | 0.21558 | 0.21558 | 0.21558 | 0.0 | 2.54 Comm | 0.16806 | 0.16806 | 0.16806 | 0.0 | 1.98 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.01 Other | | 0.4769 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 1252015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252015 -312.39439 -312.39439 15.16302 -76.613658 -8.2659425 130.36866 -312.39439 0 1252100 -312.39455 -312.39455 0.45648928 0.63341703 -2.0139306 2.7499814 -312.39455 0 1252200 -312.39455 -312.39455 0.67484793 1.406052 -0.57689577 1.1953875 -312.39455 0 1252300 -312.39455 -312.39455 -0.3694307 -0.52034311 -0.21933131 -0.36861769 -312.39455 0 1252400 -312.39455 -312.39455 -0.010555847 -0.0098922588 -0.0063280317 -0.01544725 -312.39455 0 1252477 -312.39455 -312.39455 0.00034713696 0.00049430343 0.0018331012 -0.0012859938 -312.39455 0 Loop time of 7.65591 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.394385376 -312.39454895 -312.39454895 Force two-norm initial, final = 0.192374 6.63209e-06 Force max component initial, final = 0.158429 2.22772e-06 Final line search alpha, max atom move = 1 2.22772e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.96 | 6.96 | 6.96 | 0.0 | 90.91 Neigh | 0.077215 | 0.077215 | 0.077215 | 0.0 | 1.01 Comm | 0.19654 | 0.19654 | 0.19654 | 0.0 | 2.57 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.01 Other | | 0.4211 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 1252477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252477 -312.38886 -312.38886 19.273863 6.7217564 6.1739309 44.925901 -312.38886 0 1252500 -312.38888 -312.38888 -0.76639113 -0.95355073 -1.0444486 -0.30117404 -312.38888 0 1252600 -312.38888 -312.38888 -0.25682415 -1.1808242 -1.1313068 1.5416586 -312.38888 0 1252700 -312.38888 -312.38888 -0.083369644 -0.041704834 -0.10533149 -0.1030726 -312.38888 0 1252800 -312.38888 -312.38888 -0.055945687 -0.032312378 -0.075343449 -0.060181234 -312.38888 0 1252900 -312.38888 -312.38888 0.00026949629 -0.0070306971 0.0060182464 0.0018209396 -312.38888 0 1253000 -312.38888 -312.38888 4.9516895e-06 1.2773548e-05 -5.2373202e-06 7.3188405e-06 -312.38888 0 1253088 -312.38888 -312.38888 1.2229468e-08 1.9577332e-09 1.6319715e-08 1.8410957e-08 -312.38888 0 Loop time of 10.1225 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.388856013 -312.388882686 -312.388882686 Force two-norm initial, final = 0.0597863 5.64989e-11 Force max component initial, final = 0.0545975 2.23746e-11 Final line search alpha, max atom move = 1 2.23746e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2796 | 9.2796 | 9.2796 | 0.0 | 91.67 Neigh | 0.073071 | 0.073071 | 0.073071 | 0.0 | 0.72 Comm | 0.1759 | 0.1759 | 0.1759 | 0.0 | 1.74 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.01 Other | | 0.5925 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1253088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253088 -312.40044 -312.40044 -56.12917 -37.372445 -18.195258 -112.81981 -312.40044 0 1253100 -312.4005 -312.4005 5.9965658 38.447591 -22.156506 1.698613 -312.4005 0 1253200 -312.40052 -312.40052 2.3217632 4.4674472 1.9955318 0.50231061 -312.40052 0 1253300 -312.40053 -312.40053 -0.19056099 -0.27023417 -0.22822 -0.073228813 -312.40053 0 1253400 -312.40053 -312.40053 -0.14745155 -0.15371703 -0.48114729 0.19250965 -312.40053 0 1253500 -312.40053 -312.40053 0.0010316426 0.0023735859 0.0024015258 -0.0016801839 -312.40053 0 1253515 -312.40053 -312.40053 -0.00079305795 -0.001254921 -0.00067708937 -0.00044716346 -312.40053 0 Loop time of 7.17721 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.40043678 -312.400525527 -312.400525527 Force two-norm initial, final = 0.149775 4.14714e-06 Force max component initial, final = 0.137112 1.52504e-06 Final line search alpha, max atom move = 1 1.52504e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5043 | 6.5043 | 6.5043 | 0.0 | 90.62 Neigh | 0.15907 | 0.15907 | 0.15907 | 0.0 | 2.22 Comm | 0.18692 | 0.18692 | 0.18692 | 0.0 | 2.60 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.01 Other | | 0.3259 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 1253515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253515 -312.42995 -312.42995 -79.572516 25.854778 -35.517387 -229.05494 -312.42995 0 1253600 -312.43027 -312.43027 -0.43391761 4.4363569 -4.7317076 -1.0064021 -312.43027 0 1253700 -312.43028 -312.43028 0.46966859 0.67643719 0.10787685 0.62469173 -312.43028 0 1253800 -312.43028 -312.43028 0.25755509 0.047708585 0.65356387 0.071392809 -312.43028 0 1253900 -312.43028 -312.43028 0.029451743 0.33713882 0.14130859 -0.39009219 -312.43028 0 1254000 -312.43028 -312.43028 0.0097871292 0.010890949 0.007621982 0.010848457 -312.43028 0 1254100 -312.43028 -312.43028 -2.1001577e-05 3.6096227e-05 3.9095844e-06 -0.00010301054 -312.43028 0 1254200 -312.43028 -312.43028 -2.1907911e-08 -1.0115239e-07 -9.4546287e-08 1.2997495e-07 -312.43028 0 1254300 -312.43028 -312.43028 -4.632332e-09 2.6088715e-08 -5.9633834e-08 1.9648123e-08 -312.43028 0 1254400 -312.43028 -312.43028 5.1856953e-09 -1.2463546e-08 -7.984918e-09 3.6005549e-08 -312.43028 0 1254500 -312.43028 -312.43028 7.1256219e-10 -1.7239629e-08 9.3889994e-09 9.9883163e-09 -312.43028 0 1254567 -312.43028 -312.43028 1.0394522e-09 -1.7938603e-09 -2.9952512e-10 5.2117419e-09 -312.43028 0 Loop time of 17.5413 on 1 procs for 1052 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.429951617 -312.430276541 -312.430276541 Force two-norm initial, final = 0.291714 8.91798e-12 Force max component initial, final = 0.278351 6.33338e-12 Final line search alpha, max atom move = 1 6.33338e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.014 | 16.014 | 16.014 | 0.0 | 91.29 Neigh | 0.21013 | 0.21013 | 0.21013 | 0.0 | 1.20 Comm | 0.31842 | 0.31842 | 0.31842 | 0.0 | 1.82 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0021265 | 0.0021265 | 0.0021265 | 0.0 | 0.01 Other | | 0.9965 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254567 -312.47558 -312.47558 -59.215756 167.20319 -45.047129 -299.80333 -312.47558 0 1254600 -312.47619 -312.47619 -24.382706 -29.519002 -30.112668 -13.516449 -312.47619 0 1254700 -312.47624 -312.47624 -0.71854771 0.079239527 -3.5743464 1.3394637 -312.47624 0 1254800 -312.47624 -312.47624 -0.49967126 -1.3583501 -0.93067988 0.79001622 -312.47624 0 1254900 -312.47624 -312.47624 0.37720289 0.75213635 0.093043909 0.28642842 -312.47624 0 1255000 -312.47624 -312.47624 -0.00059954299 0.22141396 -0.23585169 0.012639103 -312.47624 0 1255100 -312.47624 -312.47624 0.00027517127 9.118143e-05 0.00049780067 0.00023653169 -312.47624 0 1255115 -312.47624 -312.47624 -0.0012418752 -0.002086191 -0.0001482571 -0.0014911776 -312.47624 0 Loop time of 9.20174 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.47558142 -312.476239952 -312.476239952 Force two-norm initial, final = 0.432801 3.14187e-06 Force max component initial, final = 0.364281 2.53428e-06 Final line search alpha, max atom move = 1 2.53428e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0847 | 8.0847 | 8.0847 | 0.0 | 87.86 Neigh | 0.27053 | 0.27053 | 0.27053 | 0.0 | 2.94 Comm | 0.21078 | 0.21078 | 0.21078 | 0.0 | 2.29 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.01 Other | | 0.6345 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 1255115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255115 -312.535 -312.535 -88.890427 190.26671 -62.538747 -394.39924 -312.535 0 1255200 -312.53614 -312.53614 1.1889935 2.0877454 2.0849287 -0.60569366 -312.53614 0 1255300 -312.53617 -312.53617 -0.44237941 0.66371493 2.8993271 -4.8901803 -312.53617 0 1255400 -312.53617 -312.53617 -0.48710081 -1.3722738 -0.16925063 0.08022201 -312.53617 0 1255500 -312.53617 -312.53617 0.07888844 0.083461753 0.091602391 0.061601176 -312.53617 0 1255600 -312.53617 -312.53617 0.0004121009 0.00072958413 0.00065012091 -0.00014340233 -312.53617 0 1255606 -312.53617 -312.53617 0.00035178838 0.00091822117 -0.00062479474 0.00076193871 -312.53617 0 Loop time of 8.44982 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.535003012 -312.536165607 -312.536165607 Force two-norm initial, final = 0.554159 1.65323e-06 Force max component initial, final = 0.479174 1.11526e-06 Final line search alpha, max atom move = 1 1.11526e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5019 | 7.5019 | 7.5019 | 0.0 | 88.78 Neigh | 0.3805 | 0.3805 | 0.3805 | 0.0 | 4.50 Comm | 0.071107 | 0.071107 | 0.071107 | 0.0 | 0.84 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.01 Other | | 0.4952 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1255606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255606 -312.60657 -312.60657 -89.91499 251.6532 -59.299905 -462.09826 -312.60657 0 1255700 -312.60819 -312.60819 -0.67357547 -12.378379 -5.8001856 16.157838 -312.60819 0 1255800 -312.60821 -312.60821 0.22210369 -0.041932954 0.28704202 0.42120202 -312.60821 0 1255900 -312.60821 -312.60821 0.20113147 0.32004255 0.15415263 0.12919924 -312.60821 0 1256000 -312.60821 -312.60821 -0.00010479013 0.063137901 -0.016366854 -0.047085418 -312.60821 0 1256100 -312.60821 -312.60821 -0.00049863517 0.0028514418 0.00078675861 -0.0051341059 -312.60821 0 1256200 -312.60821 -312.60821 0.00013938328 0.00025739764 0.00052871506 -0.00036796287 -312.60821 0 1256300 -312.60821 -312.60821 3.9174853e-05 3.9377963e-05 6.5475591e-05 1.2671005e-05 -312.60821 0 1256379 -312.60821 -312.60821 -3.5228565e-06 -5.6627132e-06 -4.5996135e-06 -3.0624281e-07 -312.60821 0 Loop time of 13.0911 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.606571152 -312.608208642 -312.608208642 Force two-norm initial, final = 0.662744 8.91723e-09 Force max component initial, final = 0.561342 6.87642e-09 Final line search alpha, max atom move = 1 6.87642e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.91 | 11.91 | 11.91 | 0.0 | 90.98 Neigh | 0.35605 | 0.35605 | 0.35605 | 0.0 | 2.72 Comm | 0.17556 | 0.17556 | 0.17556 | 0.0 | 1.34 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.01 Other | | 0.6476 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 1256379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256379 -312.68625 -312.68625 -85.263332 315.23901 -66.938777 -504.09023 -312.68625 0 1256400 -312.68804 -312.68804 -26.784803 -13.483964 -28.841227 -38.029218 -312.68804 0 1256500 -312.68826 -312.68826 -1.9225814 0.72982159 0.78347561 -7.2810414 -312.68826 0 1256600 -312.68826 -312.68826 1.1020899 0.82008632 -0.1926046 2.6787881 -312.68826 0 1256700 -312.68826 -312.68826 -0.35865687 -0.12709226 0.40351039 -1.3523887 -312.68826 0 1256800 -312.68826 -312.68826 0.024421591 -0.096795219 0.01735134 0.15270865 -312.68826 0 1256900 -312.68826 -312.68826 0.0020433891 0.0012453005 0.0024495193 0.0024353475 -312.68826 0 1257000 -312.68826 -312.68826 -8.7485731e-07 -2.7168756e-05 2.0369932e-06 2.2507191e-05 -312.68826 0 1257100 -312.68826 -312.68826 -7.8847654e-08 -4.4053965e-08 -1.1919517e-07 -7.3293831e-08 -312.68826 0 1257200 -312.68826 -312.68826 9.6140199e-09 3.6211193e-08 5.9893448e-11 -7.4290274e-09 -312.68826 0 1257300 -312.68826 -312.68826 5.6653939e-10 2.1116076e-09 4.9275071e-10 -9.0474011e-10 -312.68826 0 1257383 -312.68826 -312.68826 1.1628166e-09 3.0811325e-09 -4.0764513e-09 4.4837686e-09 -312.68826 0 Loop time of 16.8683 on 1 procs for 1004 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.68624641 -312.688264571 -312.688264571 Force two-norm initial, final = 0.747678 8.34634e-12 Force max component initial, final = 0.612261 5.4468e-12 Final line search alpha, max atom move = 1 5.4468e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.048 | 15.048 | 15.048 | 0.0 | 89.21 Neigh | 0.53842 | 0.53842 | 0.53842 | 0.0 | 3.19 Comm | 0.37582 | 0.37582 | 0.37582 | 0.0 | 2.23 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0019984 | 0.0019984 | 0.0019984 | 0.0 | 0.01 Other | | 0.9037 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 84 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 : 1257383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257383 -312.76863 -312.76863 -99.991131 310.52112 -88.031895 -522.46262 -312.76863 0 1257400 -312.77048 -312.77048 0.81875482 19.877566 -15.53479 -1.8865113 -312.77048 0 1257500 -312.77085 -312.77085 -0.28448227 -4.945905 -2.8607153 6.9531735 -312.77085 0 1257600 -312.77086 -312.77086 0.65760815 -0.30870801 0.33000982 1.9515226 -312.77086 0 1257700 -312.77086 -312.77086 -0.09348203 -0.072033205 -0.066375729 -0.14203716 -312.77086 0 1257800 -312.77086 -312.77086 0.079032129 0.096208148 0.12751879 0.013369445 -312.77086 0 1257900 -312.77086 -312.77086 0.013583048 0.0043766658 0.021637553 0.014734926 -312.77086 0 1258000 -312.77086 -312.77086 0.0068649618 0.01830591 -0.0026416595 0.0049306348 -312.77086 0 1258100 -312.77086 -312.77086 -0.00040051945 -0.00035463546 -0.00041783033 -0.00042909257 -312.77086 0 1258200 -312.77086 -312.77086 -1.5834922e-07 -2.5723751e-06 4.0415078e-06 -1.9441804e-06 -312.77086 0 1258215 -312.77086 -312.77086 3.0895695e-06 1.6445984e-06 2.0549046e-06 5.5692055e-06 -312.77086 0 Loop time of 14.1988 on 1 procs for 832 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 = -312.768627585 -312.770855317 -312.770855317 Force two-norm initial, final = 0.7682 8.51744e-09 Force max component initial, final = 0.634484 6.76438e-09 Final line search alpha, max atom move = 1 6.76438e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.978 | 12.978 | 12.978 | 0.0 | 91.40 Neigh | 0.30963 | 0.30963 | 0.30963 | 0.0 | 2.18 Comm | 0.22806 | 0.22806 | 0.22806 | 0.0 | 1.61 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.01 Other | | 0.6816 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 1258215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258215 -312.84879 -312.84879 -95.998689 304.18407 -89.132617 -503.04752 -312.84879 0 1258300 -312.85102 -312.85102 2.6785156 5.6316857 2.8113514 -0.40749041 -312.85102 0 1258400 -312.85103 -312.85103 -0.19030134 1.3237886 -0.0094173697 -1.8852753 -312.85103 0 1258500 -312.85103 -312.85103 -0.1974118 -0.75567107 -0.172154 0.33558969 -312.85103 0 1258600 -312.85103 -312.85103 0.03355186 0.34891125 -0.14683113 -0.10142453 -312.85103 0 1258659 -312.85103 -312.85103 -0.0019546633 -0.013000525 0.017112946 -0.0099764107 -312.85103 0 Loop time of 7.6648 on 1 procs for 444 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 = -312.848786674 -312.851031898 -312.851031898 Force two-norm initial, final = 0.743765 3.08354e-05 Force max component initial, final = 0.610807 2.07777e-05 Final line search alpha, max atom move = 1 2.07777e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8936 | 6.8936 | 6.8936 | 0.0 | 89.94 Neigh | 0.24327 | 0.24327 | 0.24327 | 0.0 | 3.17 Comm | 0.15708 | 0.15708 | 0.15708 | 0.0 | 2.05 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.02 Other | | 0.3695 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258659 -312.92097 -312.92097 -99.257908 246.6869 -94.190017 -450.27061 -312.92097 0 1258700 -312.92262 -312.92262 6.1113904 4.9022962 -0.004108441 13.435983 -312.92262 0 1258800 -312.92271 -312.92271 0.77190399 -3.6888097 1.0630264 4.9414953 -312.92271 0 1258900 -312.92272 -312.92272 0.18148928 -0.28834438 -0.044079316 0.87689154 -312.92272 0 1259000 -312.92272 -312.92272 -0.11625025 -0.29490463 0.5399079 -0.59375401 -312.92272 0 1259100 -312.92272 -312.92272 -0.18817113 -0.26286909 -0.34814964 0.046505332 -312.92272 0 1259200 -312.92272 -312.92272 0.041641567 -0.0073588832 0.057727193 0.074556392 -312.92272 0 1259300 -312.92272 -312.92272 -0.0016554818 -0.0022500633 0.0071550831 -0.0098714651 -312.92272 0 1259400 -312.92272 -312.92272 -7.7533989e-05 -8.9110188e-05 -7.2761603e-05 -7.0730174e-05 -312.92272 0 1259500 -312.92272 -312.92272 -3.0447917e-07 -5.3097981e-07 -5.4325677e-07 1.6079908e-07 -312.92272 0 1259600 -312.92272 -312.92272 2.5998969e-09 1.4523672e-08 -7.197933e-09 4.739514e-10 -312.92272 0 1259630 -312.92272 -312.92272 8.5307878e-09 -4.9943197e-09 1.6505413e-08 1.408127e-08 -312.92272 0 Loop time of 16.8864 on 1 procs for 971 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 = -312.920971839 -312.922722024 -312.922722024 Force two-norm initial, final = 0.653914 3.3502e-11 Force max component initial, final = 0.546622 2.00369e-11 Final line search alpha, max atom move = 1 2.00369e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.47 | 15.47 | 15.47 | 0.0 | 91.61 Neigh | 0.2373 | 0.2373 | 0.2373 | 0.0 | 1.41 Comm | 0.2712 | 0.2712 | 0.2712 | 0.0 | 1.61 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.022382 | 0.022382 | 0.022382 | 0.0 | 0.13 Other | | 0.8854 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 1259630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259630 -312.97852 -312.97852 -95.75106 206.65319 -69.050954 -424.85541 -312.97852 0 1259700 -312.97973 -312.97973 -2.1615529 -2.4777422 -0.83442405 -3.1724926 -312.97973 0 1259800 -312.97976 -312.97976 -2.1000731 -2.9252498 0.88726176 -4.2622312 -312.97976 0 1259900 -312.97977 -312.97977 0.043287793 0.087263098 -0.03919056 0.08179084 -312.97977 0 1260000 -312.97977 -312.97977 -0.019005179 -0.017394666 -0.016916221 -0.02270465 -312.97977 0 1260100 -312.97977 -312.97977 -1.2733796e-06 1.8394236e-07 -4.6557863e-06 6.5170513e-07 -312.97977 0 1260200 -312.97977 -312.97977 -2.4402776e-08 -8.6621904e-09 -7.0509387e-08 5.9632512e-09 -312.97977 0 1260254 -312.97977 -312.97977 1.1665279e-08 5.9861721e-09 9.3925384e-09 1.9617127e-08 -312.97977 0 Loop time of 11.3336 on 1 procs for 624 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 = -312.978519564 -312.979765276 -312.979765276 Force two-norm initial, final = 0.59364 2.76032e-11 Force max component initial, final = 0.515691 2.38146e-11 Final line search alpha, max atom move = 1 2.38146e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.041 | 10.041 | 10.041 | 0.0 | 88.60 Neigh | 0.42997 | 0.42997 | 0.42997 | 0.0 | 3.79 Comm | 0.32303 | 0.32303 | 0.32303 | 0.0 | 2.85 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.01 Other | | 0.5377 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 1260254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260254 -313.01413 -313.01413 -82.460528 128.41392 -60.550958 -315.24454 -313.01413 0 1260300 -313.01471 -313.01471 4.330912 -16.414029 12.858489 16.548276 -313.01471 0 1260400 -313.01475 -313.01475 -0.83727335 -0.64479503 -0.66167478 -1.2053502 -313.01475 0 1260500 -313.01476 -313.01476 4.5939991 5.4602862 3.1311843 5.1905269 -313.01476 0 1260600 -313.01476 -313.01476 -0.010296295 -0.050794041 0.023062843 -0.0031576868 -313.01476 0 1260700 -313.01476 -313.01476 0.00068527845 0.00069708108 0.00076146516 0.00059728911 -313.01476 0 1260800 -313.01476 -313.01476 -8.2202509e-07 -7.3047364e-07 -7.9601601e-07 -9.3958563e-07 -313.01476 0 1260900 -313.01476 -313.01476 3.6768108e-08 9.063075e-10 6.6581016e-08 4.2817e-08 -313.01476 0 1260982 -313.01476 -313.01476 3.4974424e-10 3.095063e-09 -7.585201e-10 -1.2873101e-09 -313.01476 0 Loop time of 12.9716 on 1 procs for 728 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 = -313.014126121 -313.014757068 -313.014757068 Force two-norm initial, final = 0.427904 5.18762e-12 Force max component initial, final = 0.382592 3.75524e-12 Final line search alpha, max atom move = 1 3.75524e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.622 | 11.622 | 11.622 | 0.0 | 89.59 Neigh | 0.38589 | 0.38589 | 0.38589 | 0.0 | 2.97 Comm | 0.28487 | 0.28487 | 0.28487 | 0.0 | 2.20 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.6772 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 1260982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260982 -313.02273 -313.02273 4.1570623 70.736806 -9.9404017 -48.325217 -313.02273 0 1261000 -313.02277 -313.02277 -2.1253426 -0.72317585 -2.7993076 -2.8535444 -313.02277 0 1261100 -313.02277 -313.02277 0.23910921 -0.25289218 2.2826846 -1.3124648 -313.02277 0 1261200 -313.02278 -313.02278 -0.25569593 0.57032085 -0.42043285 -0.9169758 -313.02278 0 1261300 -313.02278 -313.02278 -0.078387763 -0.071209009 -0.0087698837 -0.1551844 -313.02278 0 1261400 -313.02278 -313.02278 0.11021676 0.24449906 0.037795403 0.048355808 -313.02278 0 1261500 -313.02278 -313.02278 -0.0060337867 0.00034678881 -0.0092196466 -0.0092285024 -313.02278 0 1261513 -313.02278 -313.02278 -0.00069866491 0.00051030454 -0.0010137563 -0.0015925429 -313.02278 0 Loop time of 9.2591 on 1 procs for 531 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 = -313.022730655 -313.0227767 -313.0227767 Force two-norm initial, final = 0.107751 2.8949e-06 Force max component initial, final = 0.0858387 1.93262e-06 Final line search alpha, max atom move = 1 1.93262e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5483 | 8.5483 | 8.5483 | 0.0 | 92.32 Neigh | 0.1103 | 0.1103 | 0.1103 | 0.0 | 1.19 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 1.61 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.01 Other | | 0.4504 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261513 -313.00208 -313.00208 39.719873 -23.838255 13.022029 129.97584 -313.00208 0 1261600 -313.00223 -313.00223 -5.2828241 -0.32988981 -12.697618 -2.8209645 -313.00223 0 1261700 -313.00224 -313.00224 0.73502185 0.54922052 0.51496455 1.1408805 -313.00224 0 1261800 -313.00224 -313.00224 0.15427235 0.31912998 0.49699284 -0.35330578 -313.00224 0 1261900 -313.00224 -313.00224 0.0071454433 0.0057591191 0.004915143 0.010762068 -313.00224 0 1262000 -313.00224 -313.00224 3.720011e-05 3.8295416e-05 7.6634661e-05 -3.3297481e-06 -313.00224 0 1262073 -313.00224 -313.00224 -6.5913849e-07 -8.0169747e-07 -8.3038469e-07 -3.4533331e-07 -313.00224 0 Loop time of 9.90527 on 1 procs for 560 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 = -313.00208424 -313.002235913 -313.002235913 Force two-norm initial, final = 0.168234 1.6664e-09 Force max component initial, final = 0.157726 1.00771e-09 Final line search alpha, max atom move = 1 1.00771e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9873 | 8.9873 | 8.9873 | 0.0 | 90.73 Neigh | 0.14805 | 0.14805 | 0.14805 | 0.0 | 1.49 Comm | 0.19128 | 0.19128 | 0.19128 | 0.0 | 1.93 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.01 Other | | 0.5773 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262073 -312.95417 -312.95417 33.416701 -141.87481 -47.419446 289.54436 -312.95417 0 1262100 -312.95491 -312.95491 -11.570435 -93.910188 30.787999 28.410883 -312.95491 0 1262200 -312.95501 -312.95501 -9.7483851 -10.758822 -2.9513021 -15.535031 -312.95501 0 1262300 -312.95502 -312.95502 -1.7950009 -0.66900471 -4.5080913 -0.20790665 -312.95502 0 1262400 -312.95502 -312.95502 0.013185361 0.29643217 0.10146108 -0.35833717 -312.95502 0 1262500 -312.95502 -312.95502 0.22340539 0.4679246 -0.31533866 0.51763022 -312.95502 0 1262600 -312.95502 -312.95502 0.0096574697 0.011929657 0.020344466 -0.0033017144 -312.95502 0 1262700 -312.95502 -312.95502 0.00011971889 -3.4276138e-06 -0.00014355761 0.0005061419 -312.95502 0 1262800 -312.95502 -312.95502 3.7267162e-07 5.0814076e-06 -1.2748582e-06 -2.6885345e-06 -312.95502 0 1262812 -312.95502 -312.95502 5.0397314e-06 -3.0211904e-05 4.1707301e-05 3.6237963e-06 -312.95502 0 Loop time of 13.3837 on 1 procs for 739 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 = -312.954169993 -312.955022266 -312.955022266 Force two-norm initial, final = 0.408706 6.30097e-08 Force max component initial, final = 0.351381 5.062e-08 Final line search alpha, max atom move = 1 5.062e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.812 | 11.812 | 11.812 | 0.0 | 88.25 Neigh | 0.60497 | 0.60497 | 0.60497 | 0.0 | 4.52 Comm | 0.26509 | 0.26509 | 0.26509 | 0.0 | 1.98 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.018151 | 0.018151 | 0.018151 | 0.0 | 0.14 Other | | 0.6835 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 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 : 1262812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262812 -312.88498 -312.88498 114.18388 -148.48522 45.395397 445.64147 -312.88498 0 1262900 -312.88653 -312.88653 29.692407 34.538011 25.354008 29.185203 -312.88653 0 1263000 -312.88655 -312.88655 -0.16846436 -0.51620805 -0.31471267 0.32552764 -312.88655 0 1263100 -312.88655 -312.88655 -0.34585078 -0.58069107 -0.61685367 0.15999241 -312.88655 0 1263200 -312.88655 -312.88655 0.19859366 -0.029812997 0.1173029 0.50829106 -312.88655 0 1263300 -312.88655 -312.88655 0.030208871 0.073361592 0.063190302 -0.04592528 -312.88655 0 1263327 -312.88655 -312.88655 -0.0066645278 -0.013016788 -0.016628285 0.0096514893 -312.88655 0 Loop time of 9.25808 on 1 procs for 515 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 = -312.884977475 -312.886549519 -312.886549519 Force two-norm initial, final = 0.594128 3.76107e-05 Force max component initial, final = 0.540872 2.01835e-05 Final line search alpha, max atom move = 1 2.01835e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0733 | 8.0733 | 8.0733 | 0.0 | 87.20 Neigh | 0.39297 | 0.39297 | 0.39297 | 0.0 | 4.24 Comm | 0.21906 | 0.21906 | 0.21906 | 0.0 | 2.37 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.5715 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 1263327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263327 -312.80128 -312.80128 173.02294 -212.39144 59.478025 671.98225 -312.80128 0 1263400 -312.804 -312.804 2.4615702 -4.4881535 -0.29737854 12.170243 -312.804 0 1263500 -312.80405 -312.80405 0.28387487 -0.013240909 0.76696289 0.09790263 -312.80405 0 1263600 -312.80405 -312.80405 0.33112257 0.4744437 0.53172928 -0.012805292 -312.80405 0 1263700 -312.80405 -312.80405 0.51933155 0.54590681 0.33169779 0.68039004 -312.80405 0 1263800 -312.80405 -312.80405 0.047393235 0.065172304 0.071390096 0.0056173052 -312.80405 0 1263900 -312.80405 -312.80405 0.0022385716 -0.00093471089 0.0023871815 0.0052632442 -312.80405 0 1264000 -312.80405 -312.80405 0.00030343661 0.00054989999 -0.00023742787 0.00059783771 -312.80405 0 1264058 -312.80405 -312.80405 7.2580453e-06 2.1543688e-05 2.4322776e-05 -2.4092327e-05 -312.80405 0 Loop time of 13.0191 on 1 procs for 731 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 = -312.801278326 -312.804054979 -312.804054979 Force two-norm initial, final = 0.881086 5.09895e-08 Force max component initial, final = 0.815712 2.95299e-08 Final line search alpha, max atom move = 1 2.95299e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.571 | 11.571 | 11.571 | 0.0 | 88.88 Neigh | 0.26655 | 0.26655 | 0.26655 | 0.0 | 2.05 Comm | 0.29733 | 0.29733 | 0.29733 | 0.0 | 2.28 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.01 Other | | 0.8821 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264058 -312.71035 -312.71035 144.03687 -258.725 60.835931 629.99969 -312.71035 0 1264100 -312.71307 -312.71307 71.099584 81.672916 78.556843 53.068993 -312.71307 0 1264200 -312.71323 -312.71323 -1.6185768 -1.470472 -5.4852693 2.100011 -312.71323 0 1264300 -312.71323 -312.71323 -0.041644183 -0.064239076 -0.042442545 -0.018250929 -312.71323 0 1264400 -312.71323 -312.71323 0.0075145214 -0.0057788382 -0.025615259 0.053937661 -312.71323 0 1264468 -312.71323 -312.71323 0.00010266071 -0.001610641 0.0019082552 1.0367853e-05 -312.71323 0 Loop time of 7.49502 on 1 procs for 410 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 = -312.710349869 -312.713230796 -312.713230796 Force two-norm initial, final = 0.857171 3.08843e-06 Force max component initial, final = 0.764939 2.31724e-06 Final line search alpha, max atom move = 1 2.31724e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4332 | 6.4332 | 6.4332 | 0.0 | 85.83 Neigh | 0.49717 | 0.49717 | 0.49717 | 0.0 | 6.63 Comm | 0.16937 | 0.16937 | 0.16937 | 0.0 | 2.26 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.01 Other | | 0.3943 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 124 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 : 1264468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264468 -312.7633 -312.7633 -61.580722 11.998562 128.22397 -324.9647 -312.7633 0 1264500 -312.76403 -312.76403 -11.485487 -41.342341 -20.934613 27.820492 -312.76403 0 1264600 -312.76415 -312.76415 -1.0133164 -0.96131662 -1.2697379 -0.80889479 -312.76415 0 1264700 -312.76415 -312.76415 -0.11513926 -0.14927896 -0.22410766 0.027968823 -312.76415 0 1264800 -312.76415 -312.76415 -0.0069008241 -0.015190792 -0.012631153 0.0071194719 -312.76415 0 1264900 -312.76415 -312.76415 5.9808478e-05 8.8809747e-05 4.5981883e-05 4.4633803e-05 -312.76415 0 1264934 -312.76415 -312.76415 -3.7215701e-08 -2.1840751e-06 1.6865771e-07 1.9037703e-06 -312.76415 0 Loop time of 8.06394 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.763297622 -312.76415496 -312.76415496 Force two-norm initial, final = 0.440148 2.28197e-08 Force max component initial, final = 0.394653 5.12051e-09 Final line search alpha, max atom move = 1 5.12051e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0863 | 7.0863 | 7.0863 | 0.0 | 87.88 Neigh | 0.35432 | 0.35432 | 0.35432 | 0.0 | 4.39 Comm | 0.18379 | 0.18379 | 0.18379 | 0.0 | 2.28 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.01 Other | | 0.4384 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264934 -312.67443 -312.67443 113.32318 -309.34516 112.78229 536.53242 -312.67443 0 1265000 -312.677 -312.677 5.247934 35.916813 -7.0994687 -13.073543 -312.677 0 1265100 -312.67705 -312.67705 1.1745028 1.2152841 0.095660428 2.212564 -312.67705 0 1265200 -312.67705 -312.67705 -0.10237899 -0.097573112 -0.23853784 0.028973967 -312.67705 0 1265300 -312.67705 -312.67705 0.00025559448 -0.1909047 0.14533886 0.046332624 -312.67705 0 1265380 -312.67705 -312.67705 0.00042174619 -0.0046268655 0.0078687343 -0.0019766303 -312.67705 0 Loop time of 7.61578 on 1 procs for 446 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.674428953 -312.677049684 -312.677049684 Force two-norm initial, final = 0.789921 1.17198e-05 Force max component initial, final = 0.651527 9.55584e-06 Final line search alpha, max atom move = 1 9.55584e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7499 | 6.7499 | 6.7499 | 0.0 | 88.63 Neigh | 0.35424 | 0.35424 | 0.35424 | 0.0 | 4.65 Comm | 0.21495 | 0.21495 | 0.21495 | 0.0 | 2.82 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.01 Other | | 0.2956 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1265380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265380 -312.59034 -312.59034 137.16783 -250.5246 109.11405 552.91404 -312.59034 0 1265400 -312.59241 -312.59241 24.920993 33.900527 1.3868091 39.475643 -312.59241 0 1265500 -312.59279 -312.59279 -6.6314055 -31.465826 1.9668018 9.6048078 -312.59279 0 1265600 -312.5928 -312.5928 -2.8076489 2.027821 -5.8660779 -4.5846899 -312.5928 0 1265700 -312.5928 -312.5928 -0.12537898 -0.37739759 0.45214069 -0.45088005 -312.5928 0 1265800 -312.5928 -312.5928 -0.0053928006 0.045511662 -0.020316901 -0.041373162 -312.5928 0 1265865 -312.5928 -312.5928 -0.0050162024 -0.0020421225 -0.012181456 -0.00082502875 -312.5928 0 Loop time of 8.51798 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.590340302 -312.592803908 -312.592803908 Force two-norm initial, final = 0.774281 1.54325e-05 Force max component initial, final = 0.67156 1.47972e-05 Final line search alpha, max atom move = 1 1.47972e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0325 | 7.0325 | 7.0325 | 0.0 | 82.56 Neigh | 0.59913 | 0.59913 | 0.59913 | 0.0 | 7.03 Comm | 0.3137 | 0.3137 | 0.3137 | 0.0 | 3.68 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.01 Other | | 0.5714 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1265865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265865 -312.51513 -312.51513 112.30187 -244.30272 48.026688 533.18164 -312.51513 0 1265900 -312.51704 -312.51704 24.753359 -4.9171691 39.244257 39.93299 -312.51704 0 1266000 -312.51718 -312.51718 0.28042541 0.73957574 0.63970591 -0.53800541 -312.51718 0 1266100 -312.51718 -312.51718 0.48736742 0.25140239 0.39817485 0.81252501 -312.51718 0 1266200 -312.51718 -312.51718 -0.24737801 -0.047661087 -0.4248834 -0.26958954 -312.51718 0 1266300 -312.51718 -312.51718 -0.13880672 0.11008236 0.12796545 -0.65446798 -312.51718 0 1266400 -312.51718 -312.51718 0.10327073 0.093708266 0.053406635 0.16269728 -312.51718 0 1266436 -312.51718 -312.51718 -0.030776836 -0.051711594 -0.068991853 0.028372939 -312.51718 0 Loop time of 9.83169 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.515133078 -312.517181061 -312.517181061 Force two-norm initial, final = 0.736589 0.000112554 Force max component initial, final = 0.647753 8.38274e-05 Final line search alpha, max atom move = 1 8.38274e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7517 | 8.7517 | 8.7517 | 0.0 | 89.02 Neigh | 0.36894 | 0.36894 | 0.36894 | 0.0 | 3.75 Comm | 0.16963 | 0.16963 | 0.16963 | 0.0 | 1.73 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.01 Other | | 0.54 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 1266436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266436 -312.45238 -312.45238 122.6489 -180.41805 46.659013 501.70574 -312.45238 0 1266500 -312.45391 -312.45391 18.517022 25.296228 30.199005 0.055833502 -312.45391 0 1266600 -312.45396 -312.45396 -2.4271012 -4.0404498 -0.88708957 -2.3537644 -312.45396 0 1266700 -312.45396 -312.45396 0.73473266 0.61928691 2.1364819 -0.55157087 -312.45396 0 1266800 -312.45396 -312.45396 0.62224606 0.74996063 0.58764318 0.52913436 -312.45396 0 1266900 -312.45396 -312.45396 0.31211968 0.18410579 0.57323563 0.17901761 -312.45396 0 1267000 -312.45396 -312.45396 0.29398946 0.32402236 0.16948516 0.38846086 -312.45396 0 1267100 -312.45396 -312.45396 0.035564584 0.038208223 0.032320376 0.036165152 -312.45396 0 1267200 -312.45396 -312.45396 -0.042988781 -0.041795662 -0.045669185 -0.041501496 -312.45396 0 1267218 -312.45396 -312.45396 -0.0025351293 -0.0024559252 -0.0029045557 -0.0022449071 -312.45396 0 Loop time of 13.3702 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.45237506 -312.453964173 -312.453964173 Force two-norm initial, final = 0.668464 6.1741e-06 Force max component initial, final = 0.609633 3.52986e-06 Final line search alpha, max atom move = 1 3.52986e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.935 | 11.935 | 11.935 | 0.0 | 89.27 Neigh | 0.48415 | 0.48415 | 0.48415 | 0.0 | 3.62 Comm | 0.2955 | 0.2955 | 0.2955 | 0.0 | 2.21 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.01 Other | | 0.6532 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 88 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 : 1267218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267218 -312.40457 -312.40457 8.8224123 -241.24609 39.048239 228.66509 -312.40457 0 1267300 -312.40526 -312.40526 0.04499134 -0.33011651 0.93199607 -0.46690555 -312.40526 0 1267400 -312.40527 -312.40527 0.57018178 0.19916136 0.60683985 0.90454413 -312.40527 0 1267500 -312.40527 -312.40527 0.39546372 0.54096375 0.81571704 -0.17028964 -312.40527 0 1267600 -312.40527 -312.40527 0.090044874 0.33067768 0.031303607 -0.091846668 -312.40527 0 1267700 -312.40527 -312.40527 -0.21896162 0.029856841 -0.19520744 -0.49153426 -312.40527 0 1267800 -312.40527 -312.40527 -0.05375031 -0.1335159 0.15423943 -0.18197446 -312.40527 0 1267900 -312.40527 -312.40527 -0.0063265409 -0.017053091 0.071466796 -0.073393328 -312.40527 0 1268000 -312.40527 -312.40527 -0.0019567403 -0.0014820185 -0.0025349999 -0.0018532025 -312.40527 0 1268047 -312.40527 -312.40527 3.9919718e-06 8.2694911e-05 -6.9138692e-05 -1.5803038e-06 -312.40527 0 Loop time of 14.6325 on 1 procs for 829 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 = -312.404567634 -312.405267339 -312.405267339 Force two-norm initial, final = 0.420888 1.88911e-07 Force max component initial, final = 0.293199 1.00528e-07 Final line search alpha, max atom move = 1 1.00528e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.136 | 13.136 | 13.136 | 0.0 | 89.77 Neigh | 0.19587 | 0.19587 | 0.19587 | 0.0 | 1.34 Comm | 0.36356 | 0.36356 | 0.36356 | 0.0 | 2.48 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.01 Other | | 0.9354 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268047 -312.37233 -312.37233 -52.375118 -196.74928 -12.243131 51.867055 -312.37233 0 1268100 -312.37253 -312.37253 0.39632167 0.95056253 -0.51076294 0.74916542 -312.37253 0 1268200 -312.37254 -312.37254 0.632945 -0.89331653 0.3495358 2.4426157 -312.37254 0 1268300 -312.37254 -312.37254 0.17239876 0.66469394 -0.24011182 0.092614169 -312.37254 0 1268400 -312.37254 -312.37254 -0.00022326065 0.015620639 -0.01783314 0.0015427195 -312.37254 0 1268500 -312.37254 -312.37254 -0.003967666 -0.00061949708 -0.0073394915 -0.0039440093 -312.37254 0 1268600 -312.37254 -312.37254 -2.4000439e-06 -1.631882e-05 6.3953974e-06 2.7232908e-06 -312.37254 0 1268700 -312.37254 -312.37254 -2.0501275e-07 -2.476506e-07 -3.4473659e-07 -2.2651068e-08 -312.37254 0 1268800 -312.37254 -312.37254 2.8415923e-09 3.5501598e-08 2.2003932e-08 -4.8980754e-08 -312.37254 0 1268900 -312.37254 -312.37254 1.449146e-09 7.401403e-10 1.7632024e-09 1.8440953e-09 -312.37254 0 1268912 -312.37254 -312.37254 6.767392e-09 2.2181615e-08 -8.213055e-09 6.3336158e-09 -312.37254 0 Loop time of 15.0377 on 1 procs for 865 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 = -312.372325316 -312.372535564 -312.372535564 Force two-norm initial, final = 0.257071 3.02906e-11 Force max component initial, final = 0.239136 2.69622e-11 Final line search alpha, max atom move = 1 2.69622e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.779 | 13.779 | 13.779 | 0.0 | 91.63 Neigh | 0.074212 | 0.074212 | 0.074212 | 0.0 | 0.49 Comm | 0.45491 | 0.45491 | 0.45491 | 0.0 | 3.03 Output | 0.020791 | 0.020791 | 0.020791 | 0.0 | 0.14 Modify | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 0.01 Other | | 0.7068 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268912 -312.35786 -312.35786 17.477527 -6.3112368 -18.58507 77.328888 -312.35786 0 1269000 -312.35793 -312.35793 0.46527678 -0.16674614 1.4449405 0.11763599 -312.35793 0 1269100 -312.35793 -312.35793 0.22605711 0.39914741 0.45360526 -0.17458135 -312.35793 0 1269200 -312.35793 -312.35793 0.0081366581 -0.010066456 0.014591568 0.019884862 -312.35793 0 1269209 -312.35793 -312.35793 -0.022354487 -0.028944947 -0.030949949 -0.0071685647 -312.35793 0 Loop time of 5.19786 on 1 procs for 297 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 = -312.357862682 -312.357931873 -312.357931873 Force two-norm initial, final = 0.104134 6.81646e-05 Force max component initial, final = 0.0939826 3.76172e-05 Final line search alpha, max atom move = 1 3.76172e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7483 | 4.7483 | 4.7483 | 0.0 | 91.35 Neigh | 0.041155 | 0.041155 | 0.041155 | 0.0 | 0.79 Comm | 0.054039 | 0.054039 | 0.054039 | 0.0 | 1.04 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.01 Other | | 0.3536 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269209 -312.36085 -312.36085 -4.7659569 7.5692998 -2.8032842 -19.063886 -312.36085 0 1269300 -312.36086 -312.36086 0.49786261 1.0344811 0.12594607 0.33316064 -312.36086 0 1269400 -312.36086 -312.36086 -0.068161401 -0.060536084 -0.32139365 0.17744553 -312.36086 0 1269500 -312.36086 -312.36086 0.030700512 0.01275924 0.032490398 0.046851898 -312.36086 0 1269600 -312.36086 -312.36086 0.0039812887 -0.0060520809 -0.0036717178 0.021667665 -312.36086 0 1269700 -312.36086 -312.36086 2.2988889e-07 2.9938757e-05 -3.5804317e-05 6.5552272e-06 -312.36086 0 1269706 -312.36086 -312.36086 -8.4696716e-05 -8.2416601e-05 -8.9638951e-05 -8.2034597e-05 -312.36086 0 Loop time of 8.58799 on 1 procs for 497 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 = -312.360847257 -312.360856448 -312.360856448 Force two-norm initial, final = 0.0279746 1.79028e-07 Force max component initial, final = 0.0231702 1.08947e-07 Final line search alpha, max atom move = 1 1.08947e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9287 | 7.9287 | 7.9287 | 0.0 | 92.32 Neigh | 0.049212 | 0.049212 | 0.049212 | 0.0 | 0.57 Comm | 0.16302 | 0.16302 | 0.16302 | 0.0 | 1.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.021337 | 0.021337 | 0.021337 | 0.0 | 0.25 Other | | 0.4255 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269706 -312.38192 -312.38192 -82.163647 -41.577958 -25.50138 -179.4116 -312.38192 0 1269800 -312.38212 -312.38212 6.9802982 11.737544 1.1349372 8.0684129 -312.38212 0 1269900 -312.38212 -312.38212 -2.4069057 -2.5096492 -8.6873374 3.9762693 -312.38212 0 1270000 -312.38212 -312.38212 0.011790486 0.020114414 -0.040222415 0.055479458 -312.38212 0 1270100 -312.38212 -312.38212 -0.053686254 -0.019640948 -0.073058596 -0.068359219 -312.38212 0 1270200 -312.38212 -312.38212 -4.2653236e-06 -0.00016993091 -0.00027056547 0.0004277004 -312.38212 0 1270300 -312.38212 -312.38212 7.5276402e-07 2.2322724e-06 1.553977e-06 -1.5279573e-06 -312.38212 0 1270400 -312.38212 -312.38212 -1.6508931e-09 -4.740628e-08 1.07491e-07 -6.5037395e-08 -312.38212 0 1270500 -312.38212 -312.38212 -3.0055818e-09 -2.7008237e-08 7.1045521e-09 1.0886939e-08 -312.38212 0 1270542 -312.38212 -312.38212 -5.5884302e-09 -1.3751378e-09 -7.1005181e-09 -8.2896346e-09 -312.38212 0 Loop time of 14.1909 on 1 procs for 836 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 = -312.381915724 -312.38212381 -312.38212381 Force two-norm initial, final = 0.232197 1.38128e-11 Force max component initial, final = 0.218055 1.00748e-11 Final line search alpha, max atom move = 1 1.00748e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.143 | 13.143 | 13.143 | 0.0 | 92.61 Neigh | 0.19547 | 0.19547 | 0.19547 | 0.0 | 1.38 Comm | 0.23843 | 0.23843 | 0.23843 | 0.0 | 1.68 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.13 Other | | 0.5959 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270542 -312.42051 -312.42051 -77.761298 92.037684 -40.050449 -285.27113 -312.42051 0 1270600 -312.42101 -312.42101 -5.6132249 -13.536755 -0.67805933 -2.6248603 -312.42101 0 1270700 -312.42103 -312.42103 -1.053341 -1.5909704 0.15747647 -1.7265291 -312.42103 0 1270800 -312.42103 -312.42103 0.044128872 -0.037038981 0.12102296 0.048402631 -312.42103 0 1270900 -312.42103 -312.42103 -0.0014914776 0.0012966747 -0.012437206 0.0066660987 -312.42103 0 1271000 -312.42103 -312.42103 -0.00058163916 -0.00032054322 -0.00084218199 -0.00058219227 -312.42103 0 1271100 -312.42103 -312.42103 -1.7792287e-07 4.2323762e-07 -6.8518167e-07 -2.7182457e-07 -312.42103 0 1271200 -312.42103 -312.42103 5.4574937e-08 7.5665616e-08 6.4597021e-08 2.3462174e-08 -312.42103 0 1271300 -312.42103 -312.42103 3.8631481e-09 1.1074234e-08 4.1252839e-09 -3.6100738e-09 -312.42103 0 1271336 -312.42103 -312.42103 -1.3925491e-09 -1.543402e-09 -3.0985535e-09 4.6430833e-10 -312.42103 0 Loop time of 13.8051 on 1 procs for 794 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 = -312.42051282 -312.421034743 -312.421034743 Force two-norm initial, final = 0.377911 4.72256e-12 Force max component initial, final = 0.346674 3.76517e-12 Final line search alpha, max atom move = 1 3.76517e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.488 | 12.488 | 12.488 | 0.0 | 90.46 Neigh | 0.25326 | 0.25326 | 0.25326 | 0.0 | 1.83 Comm | 0.31689 | 0.31689 | 0.31689 | 0.0 | 2.30 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0019016 | 0.0019016 | 0.0019016 | 0.0 | 0.01 Other | | 0.7449 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1271336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271336 -312.4741 -312.4741 -82.125696 162.40449 -50.404614 -358.37697 -312.4741 0 1271400 -312.475 -312.475 17.588913 -12.043148 39.438681 25.371207 -312.475 0 1271500 -312.47504 -312.47504 1.0181888 3.0280534 -0.026132491 0.052645442 -312.47504 0 1271600 -312.47504 -312.47504 0.97775685 0.78323803 0.80016353 1.349869 -312.47504 0 1271700 -312.47504 -312.47504 -0.77038821 -0.79861508 -0.72160318 -0.79094638 -312.47504 0 1271800 -312.47504 -312.47504 -0.0082365217 0.011174163 -0.050255883 0.014372155 -312.47504 0 1271900 -312.47504 -312.47504 -0.008683511 -0.008500347 -0.023609927 0.0060597405 -312.47504 0 1271903 -312.47504 -312.47504 0.0015907963 -0.024884564 0.012605111 0.017051842 -312.47504 0 Loop time of 10.3743 on 1 procs for 567 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 = -312.474101247 -312.475042701 -312.475042701 Force two-norm initial, final = 0.497205 4.08959e-05 Force max component initial, final = 0.435461 3.02291e-05 Final line search alpha, max atom move = 1 3.02291e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9406 | 8.9406 | 8.9406 | 0.0 | 86.18 Neigh | 0.48012 | 0.48012 | 0.48012 | 0.0 | 4.63 Comm | 0.27308 | 0.27308 | 0.27308 | 0.0 | 2.63 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.22 Other | | 0.6579 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 1271903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271903 -312.54139 -312.54139 -85.282233 229.05842 -46.24505 -438.66007 -312.54139 0 1272000 -312.54283 -312.54283 -5.8280125 -5.439463 -4.5217819 -7.5227927 -312.54283 0 1272100 -312.54284 -312.54284 0.34112158 0.79835937 1.1597333 -0.93472792 -312.54284 0 1272200 -312.54284 -312.54284 0.017350255 -0.6824873 0.21897656 0.51556151 -312.54284 0 1272300 -312.54284 -312.54284 -0.014044478 -0.043998528 -0.0392452 0.041110295 -312.54284 0 1272400 -312.54284 -312.54284 -0.0062678318 -0.0025973624 -0.024025269 0.0078191357 -312.54284 0 1272486 -312.54284 -312.54284 -0.00138863 -0.0020444535 -0.00087857068 -0.0012428658 -312.54284 0 Loop time of 10.2855 on 1 procs for 583 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 = -312.541394101 -312.542839107 -312.542839107 Force two-norm initial, final = 0.622314 3.82526e-06 Force max component initial, final = 0.53294 2.48305e-06 Final line search alpha, max atom move = 1 2.48305e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2612 | 9.2612 | 9.2612 | 0.0 | 90.04 Neigh | 0.28166 | 0.28166 | 0.28166 | 0.0 | 2.74 Comm | 0.092328 | 0.092328 | 0.092328 | 0.0 | 0.90 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.21 Other | | 0.6286 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272486 -312.6194 -312.6194 -84.27636 298.30342 -54.256241 -496.87626 -312.6194 0 1272500 -312.62095 -312.62095 -6.5187313 -30.081209 48.604457 -38.079442 -312.62095 0 1272600 -312.62132 -312.62132 -0.27507385 -1.5820599 -0.61137318 1.3682115 -312.62132 0 1272700 -312.62132 -312.62132 -1.0836726 -1.136984 -0.085555203 -2.0284787 -312.62132 0 1272800 -312.62132 -312.62132 0.27045591 0.85790198 0.3887561 -0.43529035 -312.62132 0 1272900 -312.62132 -312.62132 -0.00040900545 -0.11763357 0.048934734 0.067471819 -312.62132 0 1273000 -312.62132 -312.62132 -0.0020433894 -0.00084369986 -0.001684466 -0.0036020025 -312.62132 0 1273100 -312.62132 -312.62132 -4.0940857e-07 1.0000282e-05 -8.4020526e-06 -2.8264549e-06 -312.62132 0 1273200 -312.62132 -312.62132 4.0600217e-08 -1.0200573e-08 8.4584021e-08 4.7417204e-08 -312.62132 0 Loop time of 12.7414 on 1 procs for 714 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 = -312.619400815 -312.621319 -312.621319 Force two-norm initial, final = 0.727745 1.21685e-10 Force max component initial, final = 0.603581 1.02744e-10 Final line search alpha, max atom move = 1 1.02744e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.633 | 11.633 | 11.633 | 0.0 | 91.30 Neigh | 0.28254 | 0.28254 | 0.28254 | 0.0 | 2.22 Comm | 0.22395 | 0.22395 | 0.22395 | 0.0 | 1.76 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0019701 | 0.0019701 | 0.0019701 | 0.0 | 0.02 Other | | 0.5994 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 Neighbor list builds = 44 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 : 1273200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273200 -312.70322 -312.70322 -102.97547 302.26853 -76.475273 -534.71968 -312.70322 0 1273300 -312.70548 -312.70548 -4.843921 8.067833 13.751641 -36.351237 -312.70548 0 1273400 -312.7055 -312.7055 -0.24420483 -0.061795593 1.0284713 -1.6992902 -312.7055 0 1273500 -312.7055 -312.7055 -0.20710082 0.066646501 -0.60628503 -0.081663936 -312.7055 0 1273600 -312.7055 -312.7055 -0.090406017 -0.068157355 -0.14346742 -0.05959328 -312.7055 0 1273700 -312.7055 -312.7055 -0.0030957391 -0.0062927867 0.00014163865 -0.0031360692 -312.7055 0 1273800 -312.7055 -312.7055 -0.00039217821 -0.00039085667 -0.00036882712 -0.00041685085 -312.7055 0 1273818 -312.7055 -312.7055 2.8330365e-05 0.00018090214 -9.679101e-05 8.7996548e-07 -312.7055 0 Loop time of 11.2006 on 1 procs for 618 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 = -312.703222357 -312.705502252 -312.705502252 Force two-norm initial, final = 0.774726 2.64642e-07 Force max component initial, final = 0.649457 2.19622e-07 Final line search alpha, max atom move = 1 2.19622e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8601 | 9.8601 | 9.8601 | 0.0 | 88.03 Neigh | 0.44021 | 0.44021 | 0.44021 | 0.0 | 3.93 Comm | 0.22184 | 0.22184 | 0.22184 | 0.0 | 1.98 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.20 Other | | 0.6563 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 1273818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273818 -312.7878 -312.7878 -128.77001 274.45842 -94.537838 -566.23062 -312.7878 0 1273900 -312.79021 -312.79021 2.3501324 5.4010579 -4.3651269 6.0144662 -312.79021 0 1274000 -312.79029 -312.79029 1.977204 3.9074187 0.94022734 1.0839662 -312.79029 0 1274100 -312.79029 -312.79029 -0.5202039 -0.34054933 -0.50057007 -0.7194923 -312.79029 0 1274200 -312.79029 -312.79029 0.017466031 -0.0052254928 0.043508375 0.01411521 -312.79029 0 1274268 -312.79029 -312.79029 0.0010838501 -0.0014295289 0.0016670492 0.00301403 -312.79029 0 Loop time of 8.42502 on 1 procs for 450 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 = -312.787796008 -312.790292742 -312.790292742 Force two-norm initial, final = 0.796219 7.51717e-06 Force max component initial, final = 0.687613 3.66067e-06 Final line search alpha, max atom move = 1 3.66067e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3161 | 7.3161 | 7.3161 | 0.0 | 86.84 Neigh | 0.50363 | 0.50363 | 0.50363 | 0.0 | 5.98 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 1.48 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.01 Other | | 0.4793 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4999 ave 4999 max 4999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274268 -312.86834 -312.86834 -96.057011 290.0988 -75.807085 -502.46275 -312.86834 0 1274300 -312.87029 -312.87029 -14.002099 -59.327534 13.261816 4.0594215 -312.87029 0 1274400 -312.87048 -312.87048 -1.2918305 4.5880254 -2.4962558 -5.967261 -312.87048 0 1274500 -312.87048 -312.87048 0.45010053 -0.7106975 -0.074041484 2.1350406 -312.87048 0 1274600 -312.87048 -312.87048 -0.37300785 -0.12628352 -0.55262825 -0.44011178 -312.87048 0 1274700 -312.87048 -312.87048 0.21048067 0.16201564 0.11940009 0.35002628 -312.87048 0 1274800 -312.87048 -312.87048 0.03825399 0.05046342 0.072148478 -0.0078499279 -312.87048 0 1274900 -312.87048 -312.87048 -0.0032584661 0.031937569 -0.13305139 0.091338422 -312.87048 0 1275000 -312.87048 -312.87048 -0.003506204 -0.028180459 0.014407639 0.0032542084 -312.87048 0 1275100 -312.87048 -312.87048 -0.00093456724 -0.0009274567 -0.00093486245 -0.00094138258 -312.87048 0 1275200 -312.87048 -312.87048 -1.7182193e-05 -2.1909461e-05 -1.2697556e-05 -1.6939564e-05 -312.87048 0 1275300 -312.87048 -312.87048 -2.9698023e-08 -3.820437e-08 -2.5773129e-08 -2.511657e-08 -312.87048 0 1275367 -312.87048 -312.87048 -1.208998e-08 -3.1540993e-08 5.2819039e-08 -5.7547985e-08 -312.87048 0 Loop time of 19.5071 on 1 procs for 1099 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 = -312.868339107 -312.870480132 -312.870480132 Force two-norm initial, final = 0.732642 1.10263e-10 Force max component initial, final = 0.610053 6.98821e-11 Final line search alpha, max atom move = 1 6.98821e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.61 | 17.61 | 17.61 | 0.0 | 90.28 Neigh | 0.30512 | 0.30512 | 0.30512 | 0.0 | 1.56 Comm | 0.29839 | 0.29839 | 0.29839 | 0.0 | 1.53 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.12 Other | | 1.27 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275367 -312.93788 -312.93788 -96.192561 241.10247 -60.785248 -468.8949 -312.93788 0 1275400 -312.93949 -312.93949 2.4140028 4.5738896 10.432119 -7.7640002 -312.93949 0 1275500 -312.93963 -312.93963 -0.95097471 -3.781559 1.8408394 -0.9122045 -312.93963 0 1275600 -312.93963 -312.93963 -0.5075789 -1.1545945 0.11905526 -0.48719745 -312.93963 0 1275700 -312.93963 -312.93963 -0.00097334573 0.047838414 -0.013658038 -0.037100413 -312.93963 0 1275800 -312.93963 -312.93963 -0.043739109 -0.030703743 -0.025947657 -0.074565927 -312.93963 0 1275900 -312.93963 -312.93963 9.3540098e-05 -0.0028982599 0.0031234087 5.5471491e-05 -312.93963 0 1275935 -312.93963 -312.93963 -0.0030681885 -0.0031700325 -0.0023456687 -0.0036888642 -312.93963 0 Loop time of 10.4089 on 1 procs for 568 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 = -312.937883213 -312.939631499 -312.939631499 Force two-norm initial, final = 0.662945 6.58519e-06 Force max component initial, final = 0.569211 4.47879e-06 Final line search alpha, max atom move = 1 4.47879e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1277 | 9.1277 | 9.1277 | 0.0 | 87.69 Neigh | 0.49355 | 0.49355 | 0.49355 | 0.0 | 4.74 Comm | 0.20812 | 0.20812 | 0.20812 | 0.0 | 2.00 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.21 Other | | 0.5578 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275935 -312.9903 -312.9903 -75.99953 156.38508 -63.505019 -320.87865 -312.9903 0 1276000 -312.99117 -312.99117 -5.8113958 -12.718011 -8.3419016 3.6257248 -312.99117 0 1276100 -312.99119 -312.99119 0.13868093 0.79467451 -0.26676186 -0.11186987 -312.99119 0 1276200 -312.99119 -312.99119 -0.055845756 0.6954583 0.036956725 -0.89995229 -312.99119 0 1276300 -312.99119 -312.99119 0.027161107 0.28482494 0.17643948 -0.3797811 -312.99119 0 1276400 -312.99119 -312.99119 0.00052750604 0.025123466 -0.026654395 0.0031134465 -312.99119 0 1276474 -312.99119 -312.99119 0.00060188409 0.0062851209 0.0038408828 -0.0083203515 -312.99119 0 Loop time of 9.68237 on 1 procs for 539 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 = -312.99029537 -312.991190422 -312.991190422 Force two-norm initial, final = 0.455032 1.36297e-05 Force max component initial, final = 0.389465 1.00997e-05 Final line search alpha, max atom move = 1 1.00997e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6871 | 8.6871 | 8.6871 | 0.0 | 89.72 Neigh | 0.40267 | 0.40267 | 0.40267 | 0.0 | 4.16 Comm | 0.18757 | 0.18757 | 0.18757 | 0.0 | 1.94 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.01 Other | | 0.4038 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25279 ave 25279 max 25279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25279 Ave neighs/atom = 217.922 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 : 1276474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276474 -313.01801 -313.01801 -73.081779 85.411451 -35.234054 -269.42274 -313.01801 0 1276500 -313.01838 -313.01838 -74.006558 -65.10831 -86.88892 -70.022444 -313.01838 0 1276600 -313.01845 -313.01845 -0.56262272 -4.9769414 3.144297 0.14477632 -313.01845 0 1276700 -313.01846 -313.01846 1.0634603 3.3867589 2.7130417 -2.9094198 -313.01846 0 1276800 -313.01846 -313.01846 -0.18147357 -0.26503394 -0.98002232 0.70063556 -313.01846 0 1276900 -313.01846 -313.01846 0.20764303 0.2149559 0.14211492 0.26585826 -313.01846 0 1277000 -313.01846 -313.01846 -0.021271236 -0.033778418 -0.026254764 -0.0037805255 -313.01846 0 1277100 -313.01846 -313.01846 0.0013873465 0.0033370082 0.0031789497 -0.0023539183 -313.01846 0 1277200 -313.01846 -313.01846 6.1569197e-07 6.2869312e-08 1.2246944e-07 1.6617372e-06 -313.01846 0 1277300 -313.01846 -313.01846 2.3501742e-08 7.0610559e-08 -4.6240241e-08 4.6134909e-08 -313.01846 0 1277400 -313.01846 -313.01846 1.6176064e-09 3.0427712e-09 3.3717732e-09 -1.5617253e-09 -313.01846 0 1277424 -313.01846 -313.01846 -4.4152071e-10 -1.2393936e-09 4.0409832e-09 -4.1261517e-09 -313.01846 0 Loop time of 16.8957 on 1 procs for 950 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 = -313.018011445 -313.018460182 -313.018460182 Force two-norm initial, final = 0.352324 8.82998e-12 Force max component initial, final = 0.326974 5.0079e-12 Final line search alpha, max atom move = 1 5.0079e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.293 | 15.293 | 15.293 | 0.0 | 90.51 Neigh | 0.37879 | 0.37879 | 0.37879 | 0.0 | 2.24 Comm | 0.33781 | 0.33781 | 0.33781 | 0.0 | 2.00 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 0.01 Other | | 0.8837 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277424 -313.01776 -313.01776 28.296706 31.740983 42.769107 10.380029 -313.01776 0 1277500 -313.01778 -313.01778 -0.14804001 -1.6244181 1.3320946 -0.15179656 -313.01778 0 1277600 -313.01778 -313.01778 -0.10781696 0.12948662 1.1013485 -1.5542859 -313.01778 0 1277700 -313.01778 -313.01778 -0.14270249 0.23383322 0.023378257 -0.68531895 -313.01778 0 1277800 -313.01778 -313.01778 -0.030328688 0.019135696 -0.097216256 -0.012905504 -313.01778 0 1277900 -313.01778 -313.01778 -0.023784851 -0.024576834 -0.026994902 -0.019782817 -313.01778 0 1277948 -313.01778 -313.01778 -0.00013008679 -0.00014367828 -0.00010329891 -0.00014328317 -313.01778 0 Loop time of 9.23902 on 1 procs for 524 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.017762855 -313.017784683 -313.017784683 Force two-norm initial, final = 0.0682308 4.53045e-07 Force max component initial, final = 0.0518998 1.74356e-07 Final line search alpha, max atom move = 1 1.74356e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5151 | 8.5151 | 8.5151 | 0.0 | 92.16 Neigh | 0.075447 | 0.075447 | 0.075447 | 0.0 | 0.82 Comm | 0.051008 | 0.051008 | 0.051008 | 0.0 | 0.55 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.01 Other | | 0.5962 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 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 : 1277948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277948 -312.98859 -312.98859 9.8313521 -98.350199 -44.653931 172.49819 -312.98859 0 1278000 -312.98884 -312.98884 8.1630167 25.013151 -11.107144 10.583043 -312.98884 0 1278100 -312.98885 -312.98885 -0.0046737999 -0.22544884 -3.1574247 3.3688522 -312.98885 0 1278200 -312.98885 -312.98885 -0.088822843 -0.071323907 -0.088201095 -0.10694353 -312.98885 0 1278300 -312.98885 -312.98885 -0.006863863 -0.0046413175 -0.0043703516 -0.01157992 -312.98885 0 1278329 -312.98885 -312.98885 0.0016159638 0.0033033383 -0.0011721414 0.0027166946 -312.98885 0 Loop time of 6.7595 on 1 procs for 381 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 = -312.988592991 -312.988852747 -312.988852747 Force two-norm initial, final = 0.254817 1.69642e-05 Force max component initial, final = 0.209332 4.00915e-06 Final line search alpha, max atom move = 1 4.00915e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1102 | 6.1102 | 6.1102 | 0.0 | 90.39 Neigh | 0.14993 | 0.14993 | 0.14993 | 0.0 | 2.22 Comm | 0.14528 | 0.14528 | 0.14528 | 0.0 | 2.15 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.017206 | 0.017206 | 0.017206 | 0.0 | 0.25 Other | | 0.3367 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 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 : 1278329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278329 -312.93373 -312.93373 122.91098 -128.23621 50.604841 446.3643 -312.93373 0 1278400 -312.93495 -312.93495 4.519871 4.174941 1.7850278 7.5996441 -312.93495 0 1278500 -312.93497 -312.93497 -1.1952048 0.64373707 0.74905615 -4.9784075 -312.93497 0 1278600 -312.93498 -312.93498 1.0743846 2.5168473 1.1773556 -0.47104932 -312.93498 0 1278700 -312.93498 -312.93498 -0.024709804 -0.018253363 -0.021551992 -0.034324056 -312.93498 0 1278800 -312.93498 -312.93498 -0.00038118005 -0.00030450669 -0.00040675874 -0.00043227472 -312.93498 0 1278900 -312.93498 -312.93498 1.335032e-06 8.7873219e-07 1.0473909e-06 2.078973e-06 -312.93498 0 1279000 -312.93498 -312.93498 2.8464129e-08 2.090296e-08 3.6929371e-08 2.7560056e-08 -312.93498 0 1279075 -312.93498 -312.93498 -9.9779432e-10 -1.7516865e-09 -1.7459289e-09 5.0423236e-10 -312.93498 0 Loop time of 13.2975 on 1 procs for 746 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 = -312.933725469 -312.934976388 -312.934976388 Force two-norm initial, final = 0.581112 6.92563e-12 Force max component initial, final = 0.541687 2.12648e-12 Final line search alpha, max atom move = 1 2.12648e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.054 | 12.054 | 12.054 | 0.0 | 90.65 Neigh | 0.22965 | 0.22965 | 0.22965 | 0.0 | 1.73 Comm | 0.28117 | 0.28117 | 0.28117 | 0.0 | 2.11 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 0.731 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279075 -312.8604 -312.8604 133.37782 -167.36498 65.009436 502.48901 -312.8604 0 1279100 -312.86216 -312.86216 51.343805 -65.940667 164.16445 55.807633 -312.86216 0 1279200 -312.86244 -312.86244 -1.2093755 -4.0627404 1.7609953 -1.3263814 -312.86244 0 1279300 -312.86244 -312.86244 -0.42375595 -0.93367449 0.17673761 -0.51433098 -312.86244 0 1279400 -312.86244 -312.86244 -0.27906096 -0.33617293 -0.70583722 0.20482727 -312.86244 0 1279500 -312.86244 -312.86244 -0.21505305 -0.081668285 -0.25098848 -0.31250238 -312.86244 0 1279600 -312.86244 -312.86244 -0.12819976 -0.16744547 -0.14339653 -0.073757279 -312.86244 0 1279700 -312.86244 -312.86244 -0.1214109 -0.11303035 -0.12233377 -0.12886858 -312.86244 0 1279800 -312.86244 -312.86244 -0.0067561371 -0.035937446 0.081302448 -0.065633414 -312.86244 0 1279900 -312.86244 -312.86244 -0.11169904 -0.062903048 0.024375125 -0.2965692 -312.86244 0 1280000 -312.86244 -312.86244 -0.028447138 -0.041422693 -0.03546849 -0.0084502319 -312.86244 0 1280100 -312.86244 -312.86244 -0.010723028 -0.03208655 -0.00092182889 0.00083929328 -312.86244 0 1280200 -312.86244 -312.86244 -0.0031876676 -0.0033924791 -0.0034607673 -0.0027097564 -312.86244 0 1280261 -312.86244 -312.86244 3.3951787e-05 9.3975845e-05 -8.3260444e-06 1.6205562e-05 -312.86244 0 Loop time of 20.938 on 1 procs for 1186 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 = -312.860402499 -312.86244286 -312.86244286 Force two-norm initial, final = 0.669472 1.39542e-07 Force max component initial, final = 0.609901 1.14115e-07 Final line search alpha, max atom move = 1 1.14115e-07 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 90.39 Neigh | 0.38895 | 0.38895 | 0.38895 | 0.0 | 1.86 Comm | 0.52803 | 0.52803 | 0.52803 | 0.0 | 2.52 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.023204 | 0.023204 | 0.023204 | 0.0 | 0.11 Other | | 1.072 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1280261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280261 -312.77581 -312.77581 134.84121 -244.3585 68.473425 580.4087 -312.77581 0 1280300 -312.77817 -312.77817 3.1596656 5.0663548 56.630502 -52.21786 -312.77817 0 1280400 -312.77829 -312.77829 2.0412341 -0.73498494 5.21654 1.6421473 -312.77829 0 1280500 -312.77829 -312.77829 -1.512201 0.17247055 -2.8611081 -1.8479654 -312.77829 0 1280600 -312.77829 -312.77829 -0.2290426 -0.03892985 -0.82123769 0.17303974 -312.77829 0 1280700 -312.77829 -312.77829 -0.088932018 0.27278738 -0.36538589 -0.17419754 -312.77829 0 1280800 -312.77829 -312.77829 -0.00096985092 -0.01610116 0.0035566123 0.0096349952 -312.77829 0 1280900 -312.77829 -312.77829 -4.5042582e-05 -1.8829996e-06 -0.00014830544 1.5060695e-05 -312.77829 0 1281000 -312.77829 -312.77829 -3.8228286e-06 1.8476268e-05 -2.6425317e-05 -3.5194362e-06 -312.77829 0 1281100 -312.77829 -312.77829 -1.6051743e-08 -2.2356897e-09 -2.1917491e-08 -2.4002048e-08 -312.77829 0 1281106 -312.77829 -312.77829 -1.6885923e-09 -1.7685907e-09 6.0155764e-09 -9.3127625e-09 -312.77829 0 Loop time of 14.8858 on 1 procs for 845 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 = -312.775808651 -312.778294597 -312.778294597 Force two-norm initial, final = 0.793808 3.25261e-11 Force max component initial, final = 0.704648 1.13045e-11 Final line search alpha, max atom move = 1 1.13045e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.405 | 13.405 | 13.405 | 0.0 | 90.05 Neigh | 0.3334 | 0.3334 | 0.3334 | 0.0 | 2.24 Comm | 0.22079 | 0.22079 | 0.22079 | 0.0 | 1.48 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0018466 | 0.0018466 | 0.0018466 | 0.0 | 0.01 Other | | 0.9242 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 1281106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281106 -312.6856 -312.6856 116.54183 -313.26304 69.359929 593.52859 -312.6856 0 1281200 -312.68825 -312.68825 -5.1710341 -2.2745697 4.5020069 -17.740539 -312.68825 0 1281300 -312.68826 -312.68826 0.17060456 2.8338552 -6.0503181 3.7282766 -312.68826 0 1281400 -312.68826 -312.68826 -0.54248668 -1.2574784 0.50240625 -0.87238788 -312.68826 0 1281500 -312.68826 -312.68826 -0.067119798 -0.068880665 -0.13446563 0.0019868974 -312.68826 0 1281575 -312.68826 -312.68826 0.00052292096 0.002433505 -0.0061449596 0.0052802174 -312.68826 0 Loop time of 8.47122 on 1 procs for 469 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 = -312.685596902 -312.688264551 -312.688264551 Force two-norm initial, final = 0.845182 1.06534e-05 Force max component initial, final = 0.720718 7.46224e-06 Final line search alpha, max atom move = 1 7.46224e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5223 | 7.5223 | 7.5223 | 0.0 | 88.80 Neigh | 0.38833 | 0.38833 | 0.38833 | 0.0 | 4.58 Comm | 0.14874 | 0.14874 | 0.14874 | 0.0 | 1.76 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.01 Other | | 0.4108 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281575 -312.59565 -312.59565 171.74334 -247.07573 103.91361 658.39212 -312.59565 0 1281600 -312.5983 -312.5983 4.9270959 -5.565953 -0.9664576 21.313698 -312.5983 0 1281700 -312.59857 -312.59857 -1.5213573 -3.7958479 -0.49159793 -0.27662601 -312.59857 0 1281800 -312.59857 -312.59857 -0.041951241 0.001206905 0.44977525 -0.57683588 -312.59857 0 1281900 -312.59857 -312.59857 -0.12174923 -0.20586877 -0.16721963 0.0078407032 -312.59857 0 1282000 -312.59857 -312.59857 -0.001946431 -0.014017363 -5.9450672e-06 0.008184015 -312.59857 0 1282041 -312.59857 -312.59857 0.0057562398 0.0046798249 0.010993444 0.0015954502 -312.59857 0 Loop time of 8.45268 on 1 procs for 466 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 = -312.595649363 -312.598574496 -312.598574496 Force two-norm initial, final = 0.889073 2.52915e-05 Force max component initial, final = 0.799624 1.33535e-05 Final line search alpha, max atom move = 1 1.33535e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.478 | 7.478 | 7.478 | 0.0 | 88.47 Neigh | 0.2859 | 0.2859 | 0.2859 | 0.0 | 3.38 Comm | 0.17333 | 0.17333 | 0.17333 | 0.0 | 2.05 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.01 Other | | 0.5141 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282041 -312.51304 -312.51304 149.86708 -271.57744 98.712926 622.46575 -312.51304 0 1282100 -312.51585 -312.51585 -13.240058 -4.7790942 -23.857949 -11.083131 -312.51585 0 1282200 -312.51591 -312.51591 0.073673943 -2.4558327 1.9967889 0.68006566 -312.51591 0 1282300 -312.51591 -312.51591 -0.33230201 0.75730292 -1.8826846 0.12847571 -312.51591 0 1282400 -312.51591 -312.51591 -0.8734308 -0.50824264 -0.99751416 -1.1145356 -312.51591 0 1282500 -312.51591 -312.51591 0.015832172 0.065177892 -0.06878087 0.051099493 -312.51591 0 1282600 -312.51591 -312.51591 0.00017770396 0.0034290836 -0.0015385991 -0.0013573726 -312.51591 0 1282700 -312.51591 -312.51591 3.148664e-05 0.00011411788 3.9117736e-05 -5.8775697e-05 -312.51591 0 1282706 -312.51591 -312.51591 8.8896245e-06 1.3189154e-05 8.918925e-06 4.5607949e-06 -312.51591 0 Loop time of 11.8879 on 1 procs for 665 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 = -312.513043091 -312.515907437 -312.515907437 Force two-norm initial, final = 0.856193 2.4338e-08 Force max component initial, final = 0.756185 1.60305e-08 Final line search alpha, max atom move = 1 1.60305e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 87.48 Neigh | 0.46672 | 0.46672 | 0.46672 | 0.0 | 3.93 Comm | 0.2356 | 0.2356 | 0.2356 | 0.0 | 1.98 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.01 Other | | 0.7849 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282706 -312.44267 -312.44267 53.474744 -268.33885 19.636336 409.12674 -312.44267 0 1282800 -312.44432 -312.44432 -19.529527 15.333756 -11.478894 -62.443444 -312.44432 0 1282900 -312.44435 -312.44435 0.50189926 0.43964753 1.8291601 -0.76310983 -312.44435 0 1283000 -312.44435 -312.44435 -0.59435419 -3.0589183 1.6441503 -0.36829454 -312.44435 0 1283100 -312.44435 -312.44435 -0.049307392 0.29523255 -0.2493071 -0.19384762 -312.44435 0 1283200 -312.44435 -312.44435 -0.058418089 -0.019219999 -0.15545536 -0.00057890642 -312.44435 0 1283300 -312.44435 -312.44435 -0.14074831 -0.10891057 -0.23603212 -0.077302241 -312.44435 0 1283400 -312.44435 -312.44435 -0.03369329 -0.060659272 -0.015058045 -0.025362555 -312.44435 0 1283500 -312.44435 -312.44435 0.022267041 0.013477361 0.039857914 0.013465848 -312.44435 0 1283515 -312.44435 -312.44435 -0.0055711764 -0.012796352 -0.00094863964 -0.0029685371 -312.44435 0 Loop time of 14.4945 on 1 procs for 809 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 = -312.442667109 -312.444348174 -312.444348174 Force two-norm initial, final = 0.616502 1.67677e-05 Force max component initial, final = 0.497167 1.55555e-05 Final line search alpha, max atom move = 1 1.55555e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.733 | 12.733 | 12.733 | 0.0 | 87.85 Neigh | 0.60935 | 0.60935 | 0.60935 | 0.0 | 4.20 Comm | 0.2648 | 0.2648 | 0.2648 | 0.0 | 1.83 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 0.01 Other | | 0.8852 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283515 -312.38595 -312.38595 87.943147 -172.19336 42.171885 393.85091 -312.38595 0 1283600 -312.38712 -312.38712 -1.3466809 2.9592625 -1.5495177 -5.4497873 -312.38712 0 1283700 -312.38713 -312.38713 1.0356508 1.9270992 1.7809249 -0.60107164 -312.38713 0 1283800 -312.38713 -312.38713 -0.84828927 -2.1889622 -2.4558348 2.0999292 -312.38713 0 1283900 -312.38713 -312.38713 0.12247281 0.14043714 -0.025004208 0.25198549 -312.38713 0 1284000 -312.38713 -312.38713 0.096790149 -0.50460366 0.1368565 0.6581176 -312.38713 0 1284100 -312.38713 -312.38713 0.20758348 -0.12325031 0.29322203 0.45277871 -312.38713 0 1284200 -312.38713 -312.38713 0.17497976 0.063882957 0.26773706 0.19331925 -312.38713 0 1284300 -312.38713 -312.38713 0.029416237 0.1830157 -0.0090830373 -0.085683951 -312.38713 0 1284392 -312.38713 -312.38713 0.00031330681 -0.0014411876 0.0029894546 -0.00060834665 -312.38713 0 Loop time of 15.4648 on 1 procs for 877 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 = -312.385950673 -312.38713125 -312.38713125 Force two-norm initial, final = 0.542623 6.31279e-06 Force max component initial, final = 0.478678 3.63362e-06 Final line search alpha, max atom move = 1 3.63362e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.843 | 13.843 | 13.843 | 0.0 | 89.51 Neigh | 0.38323 | 0.38323 | 0.38323 | 0.0 | 2.48 Comm | 0.29454 | 0.29454 | 0.29454 | 0.0 | 1.90 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.13 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.01 Other | | 0.9215 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284392 -312.34493 -312.34493 13.660638 -204.4161 29.431992 215.96603 -312.34493 0 1284400 -312.34534 -312.34534 -54.804835 -66.28404 -59.549562 -38.580904 -312.34534 0 1284500 -312.34544 -312.34544 1.5573214 2.9895506 4.3561573 -2.6737436 -312.34544 0 1284600 -312.34544 -312.34544 0.1599593 0.74113843 -0.010501883 -0.25075866 -312.34544 0 1284700 -312.34544 -312.34544 0.043690057 -0.33318352 0.068101524 0.39615216 -312.34544 0 1284800 -312.34544 -312.34544 -0.72576251 -0.73795904 -0.76560421 -0.67372427 -312.34544 0 1284900 -312.34544 -312.34544 -0.27064362 -0.28555093 -0.18738806 -0.33899187 -312.34544 0 1285000 -312.34544 -312.34544 -0.0224648 -0.021143875 0.0013435943 -0.04759412 -312.34544 0 1285100 -312.34544 -312.34544 0.0053398072 0.12139894 -0.097993132 -0.0073863891 -312.34544 0 1285141 -312.34544 -312.34544 -0.03842405 -0.10509987 -0.021074375 0.010902093 -312.34544 0 Loop time of 13.135 on 1 procs for 749 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 = -312.344933516 -312.345440916 -312.345440916 Force two-norm initial, final = 0.375748 0.000131644 Force max component initial, final = 0.262518 0.000127778 Final line search alpha, max atom move = 1 0.000127778 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.911 | 11.911 | 11.911 | 0.0 | 90.68 Neigh | 0.18257 | 0.18257 | 0.18257 | 0.0 | 1.39 Comm | 0.36623 | 0.36623 | 0.36623 | 0.0 | 2.79 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.01 Other | | 0.6735 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285141 -312.32085 -312.32085 -36.00396 -124.06526 -20.049853 36.103233 -312.32085 0 1285200 -312.32096 -312.32096 -0.13690014 0.095038326 -1.2629638 0.75722504 -312.32096 0 1285300 -312.32096 -312.32096 0.4049907 -0.75572775 -0.54475668 2.5154565 -312.32096 0 1285400 -312.32096 -312.32096 -0.57825314 -0.29702218 -0.52617994 -0.91155729 -312.32096 0 1285500 -312.32096 -312.32096 -0.095509333 0.082314648 0.62402425 -0.9928669 -312.32096 0 1285600 -312.32096 -312.32096 -0.037489499 0.033198668 -0.11659467 -0.029072495 -312.32096 0 1285700 -312.32096 -312.32096 -0.036541715 -0.074277376 -0.0073889201 -0.027958848 -312.32096 0 1285800 -312.32096 -312.32096 -0.11556869 -0.10284987 -0.13008083 -0.11377536 -312.32096 0 1285900 -312.32096 -312.32096 0.0010306768 0.00040234822 -0.00071665222 0.0034063344 -312.32096 0 1286000 -312.32096 -312.32096 3.7888986e-05 0.00013024697 -5.3031697e-05 3.6451682e-05 -312.32096 0 1286041 -312.32096 -312.32096 -2.2171232e-05 -2.883244e-05 -1.8182663e-05 -1.9498594e-05 -312.32096 0 Loop time of 15.5157 on 1 procs for 900 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 = -312.320853483 -312.320964732 -312.320964732 Force two-norm initial, final = 0.166717 5.55515e-08 Force max component initial, final = 0.150813 3.50499e-08 Final line search alpha, max atom move = 1 3.50499e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.184 | 14.184 | 14.184 | 0.0 | 91.42 Neigh | 0.088373 | 0.088373 | 0.088373 | 0.0 | 0.57 Comm | 0.31522 | 0.31522 | 0.31522 | 0.0 | 2.03 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0018764 | 0.0018764 | 0.0018764 | 0.0 | 0.01 Other | | 0.9262 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 1286041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286041 -312.31502 -312.31502 -20.229519 -8.7544797 -30.938389 -20.995689 -312.31502 0 1286100 -312.31503 -312.31503 -0.41712554 0.18935537 -0.84367982 -0.59705218 -312.31503 0 1286200 -312.31503 -312.31503 0.36260974 0.48826037 0.15690205 0.4426668 -312.31503 0 1286300 -312.31503 -312.31503 0.11619004 0.1138956 0.17850204 0.056172488 -312.31503 0 1286400 -312.31503 -312.31503 -0.053362678 -0.038312606 -0.055453631 -0.066321798 -312.31503 0 1286500 -312.31503 -312.31503 -0.00015547758 -4.5360151e-05 -0.00013138235 -0.00028969024 -312.31503 0 1286600 -312.31503 -312.31503 -4.1529291e-07 1.2076017e-06 -1.7851264e-06 -6.6835404e-07 -312.31503 0 1286643 -312.31503 -312.31503 -1.8027086e-09 2.9972965e-09 -7.3231482e-10 -7.6731075e-09 -312.31503 0 Loop time of 10.3907 on 1 procs for 602 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 = -312.315016673 -312.315033147 -312.315033147 Force two-norm initial, final = 0.0509076 3.79578e-11 Force max component initial, final = 0.0376071 9.3269e-12 Final line search alpha, max atom move = 1 9.3269e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7508 | 9.7508 | 9.7508 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093903 | 0.093903 | 0.093903 | 0.0 | 0.90 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 0.5443 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286643 -312.32726 -312.32726 -57.081934 -36.959571 -15.974642 -118.31159 -312.32726 0 1286700 -312.32735 -312.32735 -4.5005088 -14.742765 -0.63394471 1.8751838 -312.32735 0 1286800 -312.32735 -312.32735 -1.9839935 -2.5565715 -1.9769287 -1.4184804 -312.32735 0 1286900 -312.32735 -312.32735 -0.14571433 0.28836853 0.56494216 -1.2904537 -312.32735 0 1287000 -312.32735 -312.32735 -0.048428495 -0.065712813 -0.050387726 -0.029184946 -312.32735 0 1287100 -312.32735 -312.32735 0.0092675144 0.0054345709 0.031039686 -0.0086717132 -312.32735 0 1287171 -312.32735 -312.32735 0.014123921 -0.00081465826 0.048600197 -0.005413775 -312.32735 0 Loop time of 9.1597 on 1 procs for 528 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 = -312.327258033 -312.327354105 -312.327354105 Force two-norm initial, final = 0.155772 6.00048e-05 Force max component initial, final = 0.14381 5.90692e-05 Final line search alpha, max atom move = 1 5.90692e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4855 | 8.4855 | 8.4855 | 0.0 | 92.64 Neigh | 0.061307 | 0.061307 | 0.061307 | 0.0 | 0.67 Comm | 0.087258 | 0.087258 | 0.087258 | 0.0 | 0.95 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.01 Other | | 0.5244 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287171 -312.35793 -312.35793 -81.236928 24.451646 -29.282522 -238.87991 -312.35793 0 1287200 -312.35824 -312.35824 2.821831 16.1346 -14.561419 6.8923121 -312.35824 0 1287300 -312.35828 -312.35828 -1.5480819 1.1446139 -3.3956639 -2.3931955 -312.35828 0 1287400 -312.35828 -312.35828 -0.1173559 -0.28122176 -0.14309384 0.072247908 -312.35828 0 1287500 -312.35828 -312.35828 -0.013518656 -0.029244111 0.04966764 -0.060979499 -312.35828 0 1287600 -312.35828 -312.35828 -1.9544227e-05 -0.00012793661 1.6969009e-05 5.2334922e-05 -312.35828 0 1287644 -312.35828 -312.35828 -6.8212538e-07 -1.1488292e-05 1.1270941e-05 -1.8290254e-06 -312.35828 0 Loop time of 8.54357 on 1 procs for 473 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 = -312.357934632 -312.35828455 -312.35828455 Force two-norm initial, final = 0.302685 2.30241e-08 Force max component initial, final = 0.290338 1.39611e-08 Final line search alpha, max atom move = 1 1.39611e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4145 | 7.4145 | 7.4145 | 0.0 | 86.79 Neigh | 0.33231 | 0.33231 | 0.33231 | 0.0 | 3.89 Comm | 0.22115 | 0.22115 | 0.22115 | 0.0 | 2.59 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.01 Other | | 0.5743 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 1287644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287644 -312.40525 -312.40525 -61.606555 164.03858 -35.156927 -313.70132 -312.40525 0 1287700 -312.40593 -312.40593 1.6355296 1.0263612 1.4286777 2.4515498 -312.40593 0 1287800 -312.40596 -312.40596 0.39655119 4.0252655 -1.0746722 -1.7609398 -312.40596 0 1287900 -312.40596 -312.40596 -0.0066352955 -0.36007826 0.0042633997 0.33590897 -312.40596 0 1288000 -312.40596 -312.40596 -0.013937608 0.012568252 -0.051202763 -0.0031783131 -312.40596 0 1288100 -312.40596 -312.40596 -0.00022751311 -0.0002539035 -0.0003176396 -0.00011099623 -312.40596 0 1288142 -312.40596 -312.40596 -5.4286664e-08 4.6639809e-07 -5.3558612e-07 -9.367197e-08 -312.40596 0 Loop time of 8.92742 on 1 procs for 498 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 = -312.405250362 -312.405959491 -312.405959491 Force two-norm initial, final = 0.445104 1.08395e-09 Force max component initial, final = 0.381229 6.50844e-10 Final line search alpha, max atom move = 1 6.50844e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8368 | 7.8368 | 7.8368 | 0.0 | 87.78 Neigh | 0.33322 | 0.33322 | 0.33322 | 0.0 | 3.73 Comm | 0.20101 | 0.20101 | 0.20101 | 0.0 | 2.25 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.01 Other | | 0.5552 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 64 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 : 1288142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288142 -312.46723 -312.46723 -92.617189 170.91267 -35.172279 -413.59195 -312.46723 0 1288200 -312.46845 -312.46845 6.0972216 0.66303008 20.692355 -3.0637207 -312.46845 0 1288300 -312.46848 -312.46848 -0.91255557 -1.1296491 0.70673344 -2.3147511 -312.46848 0 1288400 -312.46848 -312.46848 -0.32869836 -0.71220961 0.47255934 -0.7464448 -312.46848 0 1288500 -312.46848 -312.46848 -0.025177277 -0.33628532 -0.24681721 0.5075707 -312.46848 0 1288600 -312.46848 -312.46848 -0.012486701 -0.010988392 -0.076143995 0.049672285 -312.46848 0 1288700 -312.46848 -312.46848 -0.017112349 -0.011426486 -0.028997922 -0.010912638 -312.46848 0 1288800 -312.46848 -312.46848 -0.0019511303 0.00046937681 -0.0014960156 -0.0048267521 -312.46848 0 1288852 -312.46848 -312.46848 -0.00029707169 -5.6270704e-06 -2.9237488e-05 -0.00085635052 -312.46848 0 Loop time of 12.5852 on 1 procs for 710 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 = -312.467232726 -312.468483625 -312.468483625 Force two-norm initial, final = 0.563361 1.41077e-06 Force max component initial, final = 0.502569 1.04066e-06 Final line search alpha, max atom move = 1 1.04066e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 89.45 Neigh | 0.38664 | 0.38664 | 0.38664 | 0.0 | 3.07 Comm | 0.17681 | 0.17681 | 0.17681 | 0.0 | 1.40 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.01 Other | | 0.7625 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1288852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288852 -312.54256 -312.54256 -82.057793 276.81358 -39.857988 -483.12897 -312.54256 0 1288900 -312.54425 -312.54425 36.745986 50.804851 -48.166236 107.59934 -312.54425 0 1289000 -312.54433 -312.54433 -3.2206404 -5.1826064 -0.87308432 -3.6062305 -312.54433 0 1289100 -312.54433 -312.54433 -0.9972114 -0.81581084 -0.34117869 -1.8346447 -312.54433 0 1289200 -312.54433 -312.54433 0.20352811 -0.37982944 0.18852259 0.80189119 -312.54433 0 1289300 -312.54433 -312.54433 -0.037987228 -0.032960752 -0.045920415 -0.035080518 -312.54433 0 1289400 -312.54433 -312.54433 2.0705911e-06 -2.9120201e-05 5.5122112e-05 -1.9790138e-05 -312.54433 0 1289417 -312.54433 -312.54433 -0.00018929944 -0.00021680586 -0.00038101005 2.99176e-05 -312.54433 0 Loop time of 10.0254 on 1 procs for 565 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 = -312.542560511 -312.544331851 -312.544331851 Force two-norm initial, final = 0.698287 5.74904e-07 Force max component initial, final = 0.586975 4.62878e-07 Final line search alpha, max atom move = 1 4.62878e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.126 | 9.126 | 9.126 | 0.0 | 91.03 Neigh | 0.26325 | 0.26325 | 0.26325 | 0.0 | 2.63 Comm | 0.21671 | 0.21671 | 0.21671 | 0.0 | 2.16 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.01 Other | | 0.4181 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289417 -312.62653 -312.62653 -104.45088 288.5627 -62.304866 -539.61048 -312.62653 0 1289500 -312.62876 -312.62876 3.3684092 -0.52709262 8.3869048 2.2454154 -312.62876 0 1289600 -312.6288 -312.6288 -0.39506068 0.12475936 -0.27575049 -1.0341909 -312.6288 0 1289700 -312.6288 -312.6288 -0.42740007 -0.3368273 -0.22173685 -0.72363607 -312.6288 0 1289800 -312.6288 -312.6288 -0.056939633 0.11544371 -0.20140683 -0.084855772 -312.6288 0 1289900 -312.6288 -312.6288 -0.015067688 0.039076858 -0.061225182 -0.023054738 -312.6288 0 1290000 -312.6288 -312.6288 -0.044071225 -0.063307275 -0.054514929 -0.01439147 -312.6288 0 1290100 -312.6288 -312.6288 -0.035091985 -0.046038943 -0.063453202 0.0042161899 -312.6288 0 1290193 -312.6288 -312.6288 0.0030623801 0.0033444004 0.0031089479 0.0027337921 -312.6288 0 Loop time of 14.0147 on 1 procs for 776 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 = -312.626531058 -312.628796021 -312.628796021 Force two-norm initial, final = 0.770294 7.49093e-06 Force max component initial, final = 0.655502 4.06094e-06 Final line search alpha, max atom move = 1 4.06094e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.459 | 12.459 | 12.459 | 0.0 | 88.90 Neigh | 0.47459 | 0.47459 | 0.47459 | 0.0 | 3.39 Comm | 0.21059 | 0.21059 | 0.21059 | 0.0 | 1.50 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0019274 | 0.0019274 | 0.0019274 | 0.0 | 0.01 Other | | 0.8688 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 Neighbor list builds = 80 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 : 1290193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290193 -312.7146 -312.7146 -107.2962 303.51926 -63.586343 -561.8215 -312.7146 0 1290200 -312.71628 -312.71628 18.244593 -9.5656847 56.459237 7.8402274 -312.71628 0 1290300 -312.7171 -312.7171 -8.3856181 -16.269222 -12.822469 3.9348369 -312.7171 0 1290400 -312.71712 -312.71712 -0.38356019 -1.009648 -3.1538534 3.0128208 -312.71712 0 1290500 -312.71713 -312.71713 -1.1413228 -1.1664384 -1.0177751 -1.239755 -312.71713 0 1290600 -312.71713 -312.71713 -0.03784644 -0.094520442 0.13275591 -0.15177479 -312.71713 0 1290700 -312.71713 -312.71713 0.00012181046 0.0013277226 0.0031420765 -0.0041043678 -312.71713 0 1290800 -312.71713 -312.71713 0.00016946372 0.00041463827 0.00018490937 -9.1156485e-05 -312.71713 0 1290813 -312.71713 -312.71713 -0.00034203655 -0.00034916626 -0.00022367277 -0.00045327062 -312.71713 0 Loop time of 10.7412 on 1 procs for 620 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.714597259 -312.717125593 -312.717125593 Force two-norm initial, final = 0.803917 8.19641e-07 Force max component initial, final = 0.682364 5.50613e-07 Final line search alpha, max atom move = 1 5.50613e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4703 | 9.4703 | 9.4703 | 0.0 | 88.17 Neigh | 0.57195 | 0.57195 | 0.57195 | 0.0 | 5.32 Comm | 0.19401 | 0.19401 | 0.19401 | 0.0 | 1.81 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.01 Other | | 0.5033 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 105 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 : 1290813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290813 -312.802 -312.802 -105.12984 297.48067 -61.758264 -551.11192 -312.802 0 1290900 -312.80447 -312.80447 -3.2965524 -3.9277781 -2.5894768 -3.3724021 -312.80447 0 1291000 -312.80449 -312.80449 -0.23661361 -0.35330343 0.30129722 -0.65783461 -312.80449 0 1291100 -312.80449 -312.80449 -0.12607948 0.042573456 -0.55534007 0.13452817 -312.80449 0 1291200 -312.80449 -312.80449 0.31834627 0.32780318 0.51664529 0.11059032 -312.80449 0 1291300 -312.80449 -312.80449 -0.011649028 0.0073133567 0.0010096718 -0.043270111 -312.80449 0 1291400 -312.80449 -312.80449 -0.018701265 -0.043199014 -0.023721007 0.010816227 -312.80449 0 1291500 -312.80449 -312.80449 0.013372686 0.015783905 0.010964186 0.013369967 -312.80449 0 1291600 -312.80449 -312.80449 2.9275891e-05 3.2759236e-05 1.927124e-05 3.5797196e-05 -312.80449 0 1291632 -312.80449 -312.80449 -4.8198298e-08 -4.2293872e-07 -1.578833e-07 4.3622713e-07 -312.80449 0 Loop time of 13.7535 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.801995028 -312.804492477 -312.804492477 Force two-norm initial, final = 0.788638 1.02296e-09 Force max component initial, final = 0.669239 5.29821e-10 Final line search alpha, max atom move = 1 5.29821e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.481 | 12.481 | 12.481 | 0.0 | 90.75 Neigh | 0.223 | 0.223 | 0.223 | 0.0 | 1.62 Comm | 0.31184 | 0.31184 | 0.31184 | 0.0 | 2.27 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0016799 | 0.0016799 | 0.0016799 | 0.0 | 0.01 Other | | 0.7352 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291632 -312.88285 -312.88285 -96.624797 268.61146 -55.761689 -502.72416 -312.88285 0 1291700 -312.88493 -312.88493 22.611186 22.108378 27.240598 18.484583 -312.88493 0 1291800 -312.88497 -312.88497 2.0823507 3.5282857 0.3872709 2.3314954 -312.88497 0 1291900 -312.88497 -312.88497 0.15596829 0.2775861 0.054149315 0.13616945 -312.88497 0 1291983 -312.88497 -312.88497 -0.0066072997 -0.012911994 -0.017124018 0.010214113 -312.88497 0 Loop time of 6.32593 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.882847123 -312.884973336 -312.884973336 Force two-norm initial, final = 0.717997 5.58384e-05 Force max component initial, final = 0.610376 2.07901e-05 Final line search alpha, max atom move = 1 2.07901e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5107 | 5.5107 | 5.5107 | 0.0 | 87.11 Neigh | 0.47076 | 0.47076 | 0.47076 | 0.0 | 7.44 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 1.62 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.041422 | 0.041422 | 0.041422 | 0.0 | 0.65 Other | | 0.2004 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 1291983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291983 -312.95051 -312.95051 -148.0957 141.72937 -62.49691 -523.51955 -312.95051 0 1292000 -312.9519 -312.9519 91.36683 148.26024 62.732089 63.108161 -312.9519 0 1292100 -312.9523 -312.9523 -4.8959902 -25.993382 -8.1168056 19.422217 -312.9523 0 1292200 -312.95232 -312.95232 0.91027872 0.98752378 -0.35962823 2.1029406 -312.95232 0 1292300 -312.95232 -312.95232 0.20266533 -0.34728586 0.3076932 0.64758865 -312.95232 0 1292400 -312.95232 -312.95232 0.03680512 0.14762613 -0.063973572 0.026762802 -312.95232 0 1292439 -312.95232 -312.95232 -0.036807939 -0.0097845642 -0.031555556 -0.069083697 -312.95232 0 Loop time of 8.00204 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.950509645 -312.952320685 -312.952320685 Force two-norm initial, final = 0.680711 9.55258e-05 Force max component initial, final = 0.635529 8.38741e-05 Final line search alpha, max atom move = 1 8.38741e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6819 | 6.6819 | 6.6819 | 0.0 | 83.50 Neigh | 0.64409 | 0.64409 | 0.64409 | 0.0 | 8.05 Comm | 0.20577 | 0.20577 | 0.20577 | 0.0 | 2.57 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.021302 | 0.021302 | 0.021302 | 0.0 | 0.27 Other | | 0.4488 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 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 : 1292439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292439 -312.99819 -312.99819 -69.704942 140.89774 0.74558581 -350.75815 -312.99819 0 1292500 -312.99905 -312.99905 2.9435131 -6.8106232 14.06889 1.5722729 -312.99905 0 1292600 -312.99911 -312.99911 -4.289754 -6.6855954 -1.6953928 -4.4882738 -312.99911 0 1292700 -312.99912 -312.99912 0.16890221 -0.47808285 1.2384333 -0.25364386 -312.99912 0 1292800 -312.99912 -312.99912 0.03409202 -0.032959408 0.0069282048 0.12830726 -312.99912 0 1292900 -312.99912 -312.99912 -0.0034579735 -0.23011566 0.050551912 0.16918983 -312.99912 0 1293000 -312.99912 -312.99912 -0.12804496 -0.19991646 -0.15923899 -0.024979414 -312.99912 0 1293100 -312.99912 -312.99912 0.0069620176 0.0027848046 0.063660423 -0.045559175 -312.99912 0 1293200 -312.99912 -312.99912 -0.072167795 0.002455098 0.0032674816 -0.22222596 -312.99912 0 1293300 -312.99912 -312.99912 -0.00074061099 -0.00087443126 -0.00082159272 -0.00052580898 -312.99912 0 1293400 -312.99912 -312.99912 -1.1065438e-05 -2.8423637e-06 -7.1485093e-05 4.1131144e-05 -312.99912 0 1293470 -312.99912 -312.99912 -2.9437028e-07 -6.4490514e-07 -4.6076108e-07 2.2255538e-07 -312.99912 0 Loop time of 17.3398 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.998192146 -312.999119304 -312.999119304 Force two-norm initial, final = 0.471339 3.10263e-09 Force max component initial, final = 0.425714 8.81398e-10 Final line search alpha, max atom move = 1 8.81398e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.807 | 15.807 | 15.807 | 0.0 | 91.16 Neigh | 0.36833 | 0.36833 | 0.36833 | 0.0 | 2.12 Comm | 0.21336 | 0.21336 | 0.21336 | 0.0 | 1.23 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0021198 | 0.0021198 | 0.0021198 | 0.0 | 0.01 Other | | 0.9484 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 Neighbor list builds = 68 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 : 1293470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293470 -313.02021 -313.02021 -12.359208 68.276927 22.530223 -127.88477 -313.02021 0 1293500 -313.02035 -313.02035 -5.8250475 -10.752264 3.2775966 -10.000475 -313.02035 0 1293600 -313.02037 -313.02037 -3.1418686 -1.0028625 -5.3207905 -3.1019527 -313.02037 0 1293700 -313.02037 -313.02037 -0.080123579 0.044033577 0.054012444 -0.33841676 -313.02037 0 1293800 -313.02037 -313.02037 -0.004172079 -0.20298092 -0.10036572 0.2908304 -313.02037 0 1293900 -313.02037 -313.02037 2.9499402e-05 0.00022833505 0.00055464577 -0.00069448261 -313.02037 0 1294000 -313.02037 -313.02037 7.1867627e-07 8.0802753e-07 7.2249843e-07 6.2550286e-07 -313.02037 0 1294100 -313.02037 -313.02037 -4.8230759e-09 -1.2303909e-09 9.0270066e-10 -1.4141537e-08 -313.02037 0 1294131 -313.02037 -313.02037 -1.4740613e-08 -2.8244675e-08 -1.7764555e-08 1.7873912e-09 -313.02037 0 Loop time of 10.9275 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.020209538 -313.020366343 -313.020366343 Force two-norm initial, final = 0.184575 4.28242e-11 Force max component initial, final = 0.155195 3.42733e-11 Final line search alpha, max atom move = 1 3.42733e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9072 | 9.9072 | 9.9072 | 0.0 | 90.66 Neigh | 0.097889 | 0.097889 | 0.097889 | 0.0 | 0.90 Comm | 0.18678 | 0.18678 | 0.18678 | 0.0 | 1.71 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.01 Other | | 0.7341 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 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 : 1294131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294131 -313.0131 -313.0131 -17.503507 -52.781682 -37.178233 37.449393 -313.0131 0 1294200 -313.01313 -313.01313 0.63594011 1.2805186 0.94409431 -0.31679259 -313.01313 0 1294300 -313.01313 -313.01313 0.41227836 0.92207699 -0.4528925 0.7676506 -313.01313 0 1294400 -313.01313 -313.01313 -0.078460712 -0.010442736 -0.26168672 0.03674732 -313.01313 0 1294500 -313.01313 -313.01313 0.051249131 0.28051022 0.14442497 -0.2711878 -313.01313 0 1294588 -313.01313 -313.01313 -0.031048484 -0.032122334 -0.022931239 -0.038091879 -313.01313 0 Loop time of 7.63487 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.013097521 -313.013129592 -313.013129592 Force two-norm initial, final = 0.0930766 7.09776e-05 Force max component initial, final = 0.064052 4.6223e-05 Final line search alpha, max atom move = 1 4.6223e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0401 | 7.0401 | 7.0401 | 0.0 | 92.21 Neigh | 0.09572 | 0.09572 | 0.09572 | 0.0 | 1.25 Comm | 0.13945 | 0.13945 | 0.13945 | 0.0 | 1.83 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.3586 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294588 -312.9778 -312.9778 44.398105 -126.66705 40.989472 218.8719 -312.9778 0 1294600 -312.97813 -312.97813 13.345447 5.8707433 16.371575 17.794022 -312.97813 0 1294700 -312.9782 -312.9782 0.14702073 -0.30366774 0.89660336 -0.15187343 -312.9782 0 1294800 -312.9782 -312.9782 -0.30898826 0.067541391 0.07105103 -1.0655572 -312.9782 0 1294900 -312.9782 -312.9782 -0.2192328 -0.43787607 -0.39262149 0.17279918 -312.9782 0 1295000 -312.9782 -312.9782 0.0096694358 -0.042903666 0.071196865 0.0007151083 -312.9782 0 1295079 -312.9782 -312.9782 0.00085514152 0.00093034451 0.00088141521 0.00075366484 -312.9782 0 Loop time of 8.22507 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.977797843 -312.978204212 -312.978204212 Force two-norm initial, final = 0.320559 2.0421e-06 Force max component initial, final = 0.265601 1.1292e-06 Final line search alpha, max atom move = 1 1.1292e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4847 | 7.4847 | 7.4847 | 0.0 | 91.00 Neigh | 0.15848 | 0.15848 | 0.15848 | 0.0 | 1.93 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 1.33 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.01 Other | | 0.4714 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295079 -312.91867 -312.91867 128.55539 -167.44217 79.255021 473.8533 -312.91867 0 1295100 -312.91988 -312.91988 29.276404 98.135874 10.619892 -20.926554 -312.91988 0 1295200 -312.92008 -312.92008 3.4319906 4.5610268 -1.9000304 7.6349755 -312.92008 0 1295300 -312.92008 -312.92008 1.3044659 -1.0289918 1.9937511 2.9486385 -312.92008 0 1295400 -312.92009 -312.92009 -0.59141705 -2.3028871 1.0363119 -0.50767593 -312.92009 0 1295500 -312.92009 -312.92009 0.01564793 0.015809255 0.020852755 0.010281778 -312.92009 0 1295600 -312.92009 -312.92009 5.8056002e-06 -3.6252979e-05 9.929218e-05 -4.5622401e-05 -312.92009 0 1295606 -312.92009 -312.92009 2.6566978e-06 -8.8876385e-06 5.1222034e-06 1.1735529e-05 -312.92009 0 Loop time of 9.13579 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.918665197 -312.920086365 -312.920086365 Force two-norm initial, final = 0.632424 2.38023e-08 Force max component initial, final = 0.575057 1.42404e-08 Final line search alpha, max atom move = 1 1.42404e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9852 | 7.9852 | 7.9852 | 0.0 | 87.41 Neigh | 0.40279 | 0.40279 | 0.40279 | 0.0 | 4.41 Comm | 0.19187 | 0.19187 | 0.19187 | 0.0 | 2.10 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.01 Other | | 0.5546 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1295606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295606 -312.84371 -312.84371 149.15132 -194.10183 92.892579 548.66321 -312.84371 0 1295700 -312.84598 -312.84598 -3.8565691 -1.7294647 -1.6015604 -8.2386821 -312.84598 0 1295800 -312.84599 -312.84599 -1.4920383 -4.0196583 -1.0178789 0.5614223 -312.84599 0 1295900 -312.84599 -312.84599 -0.17867429 0.20951971 -0.41463028 -0.33091228 -312.84599 0 1296000 -312.84599 -312.84599 -0.012197997 0.054685045 0.045679541 -0.13695858 -312.84599 0 1296100 -312.84599 -312.84599 -0.00048066876 -0.00056418566 -0.00037948112 -0.00049833949 -312.84599 0 1296200 -312.84599 -312.84599 -1.2911196e-05 8.6227415e-05 -5.5150942e-05 -6.9810059e-05 -312.84599 0 1296300 -312.84599 -312.84599 -1.6577439e-07 -2.0369399e-06 -5.2228511e-07 2.0619019e-06 -312.84599 0 1296400 -312.84599 -312.84599 -2.3678079e-08 -8.363923e-08 7.8596686e-08 -6.5991692e-08 -312.84599 0 1296407 -312.84599 -312.84599 -5.4312709e-09 -6.3717131e-08 -1.5004415e-08 6.2427733e-08 -312.84599 0 Loop time of 13.5207 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 = -312.843711211 -312.845993688 -312.845993688 Force two-norm initial, final = 0.736124 1.10335e-10 Force max component initial, final = 0.665964 7.73762e-11 Final line search alpha, max atom move = 1 7.73762e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.127 | 12.127 | 12.127 | 0.0 | 89.69 Neigh | 0.35105 | 0.35105 | 0.35105 | 0.0 | 2.60 Comm | 0.33655 | 0.33655 | 0.33655 | 0.0 | 2.49 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.01 Other | | 0.7043 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 1296407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296407 -312.75995 -312.75995 134.49773 -262.69965 89.356397 576.83644 -312.75995 0 1296500 -312.76234 -312.76234 18.58683 38.720983 -20.812825 37.852334 -312.76234 0 1296600 -312.76239 -312.76239 2.3188647 0.38203864 3.158448 3.4161073 -312.76239 0 1296700 -312.76239 -312.76239 0.44184029 0.83820374 0.92328989 -0.43597276 -312.76239 0 1296800 -312.7624 -312.7624 0.024663604 -0.29045027 -0.1063241 0.47076518 -312.7624 0 1296900 -312.7624 -312.7624 -0.010427412 -0.010638652 -0.0096072988 -0.011036285 -312.7624 0 1297000 -312.7624 -312.7624 -0.0019490694 -0.0042307986 0.00089512699 -0.0025115366 -312.7624 0 1297021 -312.7624 -312.7624 0.00022426303 0.00072350426 9.4010463e-05 -0.00014472564 -312.7624 0 Loop time of 10.4894 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.75994737 -312.762395597 -312.762395597 Force two-norm initial, final = 0.801232 1.32671e-06 Force max component initial, final = 0.700334 8.78806e-07 Final line search alpha, max atom move = 1 8.78806e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1972 | 9.1972 | 9.1972 | 0.0 | 87.68 Neigh | 0.48972 | 0.48972 | 0.48972 | 0.0 | 4.67 Comm | 0.22148 | 0.22148 | 0.22148 | 0.0 | 2.11 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.01 Other | | 0.5795 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1297021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297021 -312.8136 -312.8136 -35.730337 28.461883 164.30841 -299.96131 -312.8136 0 1297100 -312.81439 -312.81439 8.3880233 3.520825 7.5356491 14.107596 -312.81439 0 1297200 -312.81442 -312.81442 0.48337904 1.0848156 0.76502392 -0.39970244 -312.81442 0 1297300 -312.81442 -312.81442 -0.91051331 -0.93613562 -0.6237706 -1.1716337 -312.81442 0 1297400 -312.81442 -312.81442 -0.032882917 0.027448973 -0.083513495 -0.042584228 -312.81442 0 1297500 -312.81442 -312.81442 -0.13338735 -0.083343478 -0.20770473 -0.10911383 -312.81442 0 1297594 -312.81442 -312.81442 -0.00037771139 -1.1475201e-05 -0.00031216324 -0.00080949573 -312.81442 0 Loop time of 9.92061 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.813597195 -312.814417682 -312.814417682 Force two-norm initial, final = 0.432655 1.36405e-06 Force max component initial, final = 0.364253 9.83125e-07 Final line search alpha, max atom move = 1 9.83125e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5636 | 8.5636 | 8.5636 | 0.0 | 86.32 Neigh | 0.48779 | 0.48779 | 0.48779 | 0.0 | 4.92 Comm | 0.28158 | 0.28158 | 0.28158 | 0.0 | 2.84 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.01 Other | | 0.5863 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1297594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297594 -312.73215 -312.73215 62.728541 -334.85022 102.07847 420.95738 -312.73215 0 1297600 -312.73348 -312.73348 13.796618 27.446498 26.65255 -12.709195 -312.73348 0 1297700 -312.73412 -312.73412 1.5048027 3.0374038 2.2669056 -0.78990134 -312.73412 0 1297800 -312.73413 -312.73413 1.5666223 1.3384988 2.3376326 1.0237356 -312.73413 0 1297900 -312.73413 -312.73413 -2.2217907 -1.854416 -2.2353437 -2.5756124 -312.73413 0 1298000 -312.73413 -312.73413 0.048985668 -0.041698117 0.0067339593 0.18192116 -312.73413 0 1298100 -312.73413 -312.73413 -0.017246946 -0.026544173 -0.024371848 -0.00082481793 -312.73413 0 1298200 -312.73413 -312.73413 -0.001860981 0.0010359045 0.0053724106 -0.011991258 -312.73413 0 1298300 -312.73413 -312.73413 0.0015551244 0.0015401458 0.0015754349 0.0015497926 -312.73413 0 1298400 -312.73413 -312.73413 -2.5786003e-08 -2.0040582e-07 -2.6631459e-07 3.893624e-07 -312.73413 0 1298500 -312.73413 -312.73413 -2.1104769e-08 -3.5577737e-08 -1.2355024e-08 -1.5381547e-08 -312.73413 0 1298552 -312.73413 -312.73413 -4.7814085e-10 2.7999711e-09 -2.4907811e-09 -1.7436125e-09 -312.73413 0 Loop time of 15.8323 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.732154677 -312.734129536 -312.734129536 Force two-norm initial, final = 0.688827 6.42114e-12 Force max component initial, final = 0.511151 3.40135e-12 Final line search alpha, max atom move = 1 3.40135e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.462 | 14.462 | 14.462 | 0.0 | 91.34 Neigh | 0.26971 | 0.26971 | 0.26971 | 0.0 | 1.70 Comm | 0.26888 | 0.26888 | 0.26888 | 0.0 | 1.70 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.12 Other | | 0.8132 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298552 -312.65302 -312.65302 88.803456 -294.02928 82.017561 478.42208 -312.65302 0 1298600 -312.65508 -312.65508 -5.6227503 -7.830773 -2.2554237 -6.7820543 -312.65508 0 1298700 -312.65516 -312.65516 -0.69627577 -0.11551604 -1.2783365 -0.69497477 -312.65516 0 1298800 -312.65516 -312.65516 0.16954914 -0.54107951 -0.40644399 1.4561709 -312.65516 0 1298900 -312.65516 -312.65516 -0.089460291 -0.019654584 -0.44821783 0.19949154 -312.65516 0 1299000 -312.65516 -312.65516 0.0051574563 -0.045109531 0.070007683 -0.0094257826 -312.65516 0 1299100 -312.65516 -312.65516 -2.2286423e-05 -2.0921587e-05 -2.0734321e-05 -2.5203362e-05 -312.65516 0 1299200 -312.65516 -312.65516 -1.9071855e-06 4.9068412e-07 1.1993856e-06 -7.4116262e-06 -312.65516 0 1299300 -312.65516 -312.65516 9.7054167e-09 -2.5437973e-09 1.9320352e-08 1.2339695e-08 -312.65516 0 1299400 -312.65516 -312.65516 3.7400822e-09 6.4651175e-09 -7.403689e-12 4.7625329e-09 -312.65516 0 1299434 -312.65516 -312.65516 -4.2113254e-10 -1.620848e-09 -2.018962e-10 5.5934663e-10 -312.65516 0 Loop time of 14.7626 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.653019781 -312.655163168 -312.655163168 Force two-norm initial, final = 0.712209 2.71008e-12 Force max component initial, final = 0.581007 1.96924e-12 Final line search alpha, max atom move = 1 1.96924e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 90.39 Neigh | 0.35265 | 0.35265 | 0.35265 | 0.0 | 2.39 Comm | 0.26653 | 0.26653 | 0.26653 | 0.0 | 1.81 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.018095 | 0.018095 | 0.018095 | 0.0 | 0.12 Other | | 0.7816 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1299434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299434 -312.58159 -312.58159 106.20712 -253.36424 67.60906 504.37654 -312.58159 0 1299500 -312.58345 -312.58345 -2.4048305 0.068876102 20.213358 -27.496725 -312.58345 0 1299600 -312.58352 -312.58352 1.5995636 1.6705132 3.8295537 -0.70137611 -312.58352 0 1299700 -312.58352 -312.58352 -0.87071892 0.81886838 -1.6114329 -1.8195922 -312.58352 0 1299800 -312.58352 -312.58352 0.10117045 0.13577259 0.016409333 0.15132943 -312.58352 0 1299900 -312.58352 -312.58352 0.0011192833 -0.0093603245 -0.0056934098 0.018411584 -312.58352 0 1300000 -312.58352 -312.58352 0.00038893014 -0.00053687191 0.00010018341 0.0016034789 -312.58352 0 1300005 -312.58352 -312.58352 0.00019688037 0.00038715804 0.00040640043 -0.00020291735 -312.58352 0 Loop time of 9.82313 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.581588864 -312.583521085 -312.583521085 Force two-norm initial, final = 0.710766 1.45807e-06 Force max component initial, final = 0.612635 4.937e-07 Final line search alpha, max atom move = 1 4.937e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6443 | 8.6443 | 8.6443 | 0.0 | 88.00 Neigh | 0.4744 | 0.4744 | 0.4744 | 0.0 | 4.83 Comm | 0.15445 | 0.15445 | 0.15445 | 0.0 | 1.57 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.01 Other | | 0.5486 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 1300005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300005 -312.52192 -312.52192 77.494082 -184.40314 72.946331 343.93906 -312.52192 0 1300100 -312.52314 -312.52314 17.006646 5.8442164 32.042835 13.132886 -312.52314 0 1300200 -312.52315 -312.52315 0.35211359 1.0530544 0.62197708 -0.61869069 -312.52315 0 1300300 -312.52315 -312.52315 -0.024821581 -0.38095729 -0.59427676 0.9007693 -312.52315 0 1300400 -312.52315 -312.52315 -0.019513537 -0.042978102 -0.028025861 0.012463353 -312.52315 0 1300500 -312.52315 -312.52315 -1.9139016e-05 -9.9399342e-05 -4.5631892e-05 8.7614186e-05 -312.52315 0 1300583 -312.52315 -312.52315 1.2400189e-06 1.7079362e-06 8.8791792e-07 1.1242025e-06 -312.52315 0 Loop time of 9.72777 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.521924238 -312.523147978 -312.523147978 Force two-norm initial, final = 0.502355 8.14009e-09 Force max component initial, final = 0.417854 2.07564e-09 Final line search alpha, max atom move = 1 2.07564e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8351 | 8.8351 | 8.8351 | 0.0 | 90.82 Neigh | 0.23873 | 0.23873 | 0.23873 | 0.0 | 2.45 Comm | 0.19655 | 0.19655 | 0.19655 | 0.0 | 2.02 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.01 Other | | 0.4561 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1300583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300583 -312.47652 -312.47652 -9.2649146 -260.08935 20.310512 211.9841 -312.47652 0 1300600 -312.47704 -312.47704 -17.309884 -13.846161 -19.473123 -18.610369 -312.47704 0 1300700 -312.47708 -312.47708 1.243854 2.786243 2.6454533 -1.7001344 -312.47708 0 1300800 -312.47709 -312.47709 2.0430053 4.3030236 0.91133171 0.91466055 -312.47709 0 1300900 -312.47709 -312.47709 0.34287826 1.2852435 -0.072981454 -0.18362726 -312.47709 0 1301000 -312.47709 -312.47709 0.016958314 0.036252451 -0.010058113 0.024680603 -312.47709 0 1301100 -312.47709 -312.47709 0.00016062906 0.00018832833 0.00044860368 -0.00015504482 -312.47709 0 1301119 -312.47709 -312.47709 -3.6844371e-05 -0.000175483 0.00020409892 -0.00013914904 -312.47709 0 Loop time of 8.9278 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.476519333 -312.477087344 -312.477087344 Force two-norm initial, final = 0.421881 9.05996e-07 Force max component initial, final = 0.316041 2.47991e-07 Final line search alpha, max atom move = 1 2.47991e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0521 | 8.0521 | 8.0521 | 0.0 | 90.19 Neigh | 0.10952 | 0.10952 | 0.10952 | 0.0 | 1.23 Comm | 0.1847 | 0.1847 | 0.1847 | 0.0 | 2.07 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.01 Other | | 0.5802 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301119 -312.4463 -312.4463 -15.952799 -193.83785 3.4363444 142.54311 -312.4463 0 1301200 -312.44654 -312.44654 -2.3475861 -1.0044949 -2.8594732 -3.1787902 -312.44654 0 1301300 -312.44654 -312.44654 -0.10100645 0.025902785 -0.36664042 0.037718276 -312.44654 0 1301400 -312.44654 -312.44654 0.053746242 0.087089065 0.11690827 -0.042758606 -312.44654 0 1301500 -312.44654 -312.44654 -0.030444683 -0.028905174 -0.040668635 -0.021760241 -312.44654 0 1301521 -312.44654 -312.44654 0.0010519224 -0.019701545 0.0025647847 0.020292527 -312.44654 0 Loop time of 6.62109 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.446296681 -312.446542917 -312.446542917 Force two-norm initial, final = 0.300377 3.45966e-05 Force max component initial, final = 0.235538 2.46557e-05 Final line search alpha, max atom move = 1 2.46557e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9653 | 5.9653 | 5.9653 | 0.0 | 90.10 Neigh | 0.14421 | 0.14421 | 0.14421 | 0.0 | 2.18 Comm | 0.16112 | 0.16112 | 0.16112 | 0.0 | 2.43 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.01 Other | | 0.3495 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301521 -312.43291 -312.43291 42.699866 9.8632905 16.673673 101.56264 -312.43291 0 1301600 -312.433 -312.433 -1.7075828 -3.7514044 -2.0621564 0.69081245 -312.433 0 1301700 -312.433 -312.433 -0.40143328 -0.30921874 -2.0154301 1.120349 -312.433 0 1301800 -312.433 -312.433 0.17346061 0.22368078 0.16272062 0.13398044 -312.433 0 1301899 -312.433 -312.433 -0.0070195162 0.0023200847 0.0010655465 -0.02444418 -312.433 0 Loop time of 6.29066 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.432912113 -312.433000516 -312.433000516 Force two-norm initial, final = 0.131581 4.34738e-05 Force max component initial, final = 0.123411 2.9703e-05 Final line search alpha, max atom move = 1 2.9703e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8356 | 5.8356 | 5.8356 | 0.0 | 92.77 Neigh | 0.07855 | 0.07855 | 0.07855 | 0.0 | 1.25 Comm | 0.11915 | 0.11915 | 0.11915 | 0.0 | 1.89 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.021134 | 0.021134 | 0.021134 | 0.0 | 0.34 Other | | 0.2361 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301899 -312.43621 -312.43621 -5.0797249 9.299806 -3.5110369 -21.027944 -312.43621 0 1301900 -312.43621 -312.43621 4.404493 4.6429317 2.3618339 6.2087136 -312.43621 0 1302000 -312.43622 -312.43622 0.60077091 2.6043553 0.73809695 -1.5401395 -312.43622 0 1302100 -312.43622 -312.43622 -0.35703801 -0.36867517 -0.7070433 0.0046044442 -312.43622 0 1302200 -312.43622 -312.43622 0.055229573 -0.035119997 0.2230092 -0.022200486 -312.43622 0 1302300 -312.43622 -312.43622 0.032998599 0.035450921 0.026199353 0.037345525 -312.43622 0 1302400 -312.43622 -312.43622 8.3868368e-06 3.584677e-05 -1.5449374e-05 4.7631145e-06 -312.43622 0 1302415 -312.43622 -312.43622 -0.00044610153 -0.00056784355 -0.00019414748 -0.00057631357 -312.43622 0 Loop time of 8.41334 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.436208189 -312.436217416 -312.436217416 Force two-norm initial, final = 0.0307772 1.01227e-06 Force max component initial, final = 0.0255531 7.00337e-07 Final line search alpha, max atom move = 1 7.00337e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6712 | 7.6712 | 7.6712 | 0.0 | 91.18 Neigh | 0.027284 | 0.027284 | 0.027284 | 0.0 | 0.32 Comm | 0.19038 | 0.19038 | 0.19038 | 0.0 | 2.26 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.01 Other | | 0.5232 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302415 -312.45715 -312.45715 -81.941969 -38.872501 -30.564664 -176.38874 -312.45715 0 1302500 -312.45734 -312.45734 0.64021052 -1.9505971 -0.96531474 4.8365434 -312.45734 0 1302600 -312.45735 -312.45735 -0.2745807 -0.54771737 2.5457465 -2.8217712 -312.45735 0 1302700 -312.45735 -312.45735 -0.70462631 -1.2657105 -0.28532036 -0.56284803 -312.45735 0 1302800 -312.45735 -312.45735 0.0085524124 0.010006295 7.632738e-06 0.01564331 -312.45735 0 1302890 -312.45735 -312.45735 -5.0000069e-05 -0.00059285335 -0.00036432761 0.00080718075 -312.45735 0 Loop time of 8.00246 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.457146434 -312.457349817 -312.457349817 Force two-norm initial, final = 0.228759 1.3017e-06 Force max component initial, final = 0.214345 9.80844e-07 Final line search alpha, max atom move = 1 9.80844e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1439 | 7.1439 | 7.1439 | 0.0 | 89.27 Neigh | 0.30077 | 0.30077 | 0.30077 | 0.0 | 3.76 Comm | 0.14624 | 0.14624 | 0.14624 | 0.0 | 1.83 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.01 Other | | 0.4104 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 1302890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302890 -312.49487 -312.49487 -76.342887 97.489996 -49.280168 -277.23849 -312.49487 0 1302900 -312.49523 -312.49523 78.624963 144.2042 -23.86733 115.53802 -312.49523 0 1303000 -312.49536 -312.49536 6.2433739 10.968519 10.126148 -2.3645455 -312.49536 0 1303100 -312.49537 -312.49537 0.29145224 -0.64079669 2.1186192 -0.60346575 -312.49537 0 1303200 -312.49537 -312.49537 0.070969022 0.26675734 0.44979801 -0.50364829 -312.49537 0 1303300 -312.49537 -312.49537 0.041025345 -0.0061975338 -0.0028394386 0.13211301 -312.49537 0 1303400 -312.49537 -312.49537 -0.0075810341 0.026483886 -0.03367831 -0.015548679 -312.49537 0 1303500 -312.49537 -312.49537 -0.00037669307 -0.00060499796 -8.4968495e-05 -0.00044011275 -312.49537 0 1303600 -312.49537 -312.49537 -1.4665727e-07 -2.1848314e-05 1.2150498e-05 9.2578436e-06 -312.49537 0 1303700 -312.49537 -312.49537 4.5530262e-08 9.1160206e-08 2.4524164e-08 2.0906418e-08 -312.49537 0 1303794 -312.49537 -312.49537 -1.1904792e-08 -1.7385633e-08 4.1322605e-09 -2.2461003e-08 -312.49537 0 Loop time of 15.2974 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.494869098 -312.495369642 -312.495369642 Force two-norm initial, final = 0.372113 3.53502e-11 Force max component initial, final = 0.336856 2.72919e-11 Final line search alpha, max atom move = 1 2.72919e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.806 | 13.806 | 13.806 | 0.0 | 90.25 Neigh | 0.41801 | 0.41801 | 0.41801 | 0.0 | 2.73 Comm | 0.24054 | 0.24054 | 0.24054 | 0.0 | 1.57 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.01 Other | | 0.8313 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1303794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303794 -312.54691 -312.54691 -66.384196 202.00231 -60.172836 -340.98206 -312.54691 0 1303800 -312.54749 -312.54749 -52.657922 -65.041542 -21.260465 -71.67176 -312.54749 0 1303900 -312.54778 -312.54778 -0.30505902 -5.9242313 5.1273322 -0.11827794 -312.54778 0 1304000 -312.54778 -312.54778 -0.2038875 -1.4407625 0.48910071 0.33999928 -312.54778 0 1304100 -312.54778 -312.54778 -1.2708747 -2.4083711 0.39768841 -1.8019414 -312.54778 0 1304200 -312.54778 -312.54778 0.0089769334 -0.0020462655 0.012413275 0.016563791 -312.54778 0 1304300 -312.54778 -312.54778 0.0001011047 -0.00036191057 -0.0010959946 0.0017612193 -312.54778 0 1304400 -312.54778 -312.54778 4.3736259e-05 0.00010408573 -4.8011839e-05 7.5134885e-05 -312.54778 0 1304500 -312.54778 -312.54778 -3.9730096e-07 -1.2923552e-07 -7.0419819e-07 -3.5846916e-07 -312.54778 0 1304591 -312.54778 -312.54778 -2.2353542e-09 -3.1496434e-09 -3.6245185e-09 6.8099197e-11 -312.54778 0 Loop time of 13.3907 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.546911048 -312.547783538 -312.547783538 Force two-norm initial, final = 0.500786 1.04885e-11 Force max component initial, final = 0.414258 4.40325e-12 Final line search alpha, max atom move = 1 4.40325e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.134 | 12.134 | 12.134 | 0.0 | 90.62 Neigh | 0.33901 | 0.33901 | 0.33901 | 0.0 | 2.53 Comm | 0.35477 | 0.35477 | 0.35477 | 0.0 | 2.65 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.01 Other | | 0.5606 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 1304591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304591 -312.61146 -312.61146 -108.11115 185.08561 -82.514673 -426.90439 -312.61146 0 1304600 -312.61241 -312.61241 -71.289539 -0.99316582 -221.07369 8.1982405 -312.61241 0 1304700 -312.61284 -312.61284 -3.7423987 -16.606204 0.12932301 5.2496853 -312.61284 0 1304800 -312.61285 -312.61285 1.9647668 0.40663877 0.77440272 4.7132588 -312.61285 0 1304900 -312.61285 -312.61285 0.052997962 0.78984936 -1.1034351 0.47257965 -312.61285 0 1305000 -312.61285 -312.61285 -0.39720316 -0.18361589 -0.75833053 -0.24966306 -312.61285 0 1305100 -312.61285 -312.61285 -0.0053661941 0.020188368 -0.022483803 -0.013803146 -312.61285 0 1305200 -312.61285 -312.61285 -2.1234863e-05 0.00070618479 -0.00053844358 -0.0002314458 -312.61285 0 1305222 -312.61285 -312.61285 -1.0073843e-05 2.3550359e-06 1.0105833e-05 -4.2682398e-05 -312.61285 0 Loop time of 10.7339 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.61146156 -312.612848333 -312.612848333 Force two-norm initial, final = 0.592667 1.34111e-07 Force max component initial, final = 0.518586 5.18526e-08 Final line search alpha, max atom move = 1 5.18526e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6022 | 9.6022 | 9.6022 | 0.0 | 89.46 Neigh | 0.38016 | 0.38016 | 0.38016 | 0.0 | 3.54 Comm | 0.23671 | 0.23671 | 0.23671 | 0.0 | 2.21 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.01 Other | | 0.5133 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25234 ave 25234 max 25234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25234 Ave neighs/atom = 217.534 Neighbor list builds = 61 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 : 1305222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305222 -312.68553 -312.68553 -65.058451 327.87745 -57.552495 -465.50031 -312.68553 0 1305300 -312.68719 -312.68719 -3.0380071 2.0193345 -21.946574 10.813218 -312.68719 0 1305400 -312.68725 -312.68725 -1.5627207 -1.2076798 -5.3646057 1.8841233 -312.68725 0 1305500 -312.68726 -312.68726 0.13927027 0.11774448 0.1239179 0.17614844 -312.68726 0 1305600 -312.68726 -312.68726 -0.84356749 -0.29015163 -0.92980268 -1.3107482 -312.68726 0 1305700 -312.68726 -312.68726 -0.0089837913 0.0091008516 -0.0052545072 -0.030797718 -312.68726 0 1305736 -312.68726 -312.68726 -0.027170509 -0.017915498 -0.032189429 -0.031406599 -312.68726 0 Loop time of 9.18332 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.685532992 -312.687256117 -312.687256117 Force two-norm initial, final = 0.71375 7.53399e-05 Force max component initial, final = 0.565374 3.90952e-05 Final line search alpha, max atom move = 1 3.90952e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9147 | 7.9147 | 7.9147 | 0.0 | 86.19 Neigh | 0.56128 | 0.56128 | 0.56128 | 0.0 | 6.11 Comm | 0.096061 | 0.096061 | 0.096061 | 0.0 | 1.05 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.021429 | 0.021429 | 0.021429 | 0.0 | 0.23 Other | | 0.5897 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 1305736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305736 -312.76427 -312.76427 -96.339826 310.0846 -100.29792 -498.80616 -312.76427 0 1305800 -312.76625 -312.76625 -5.6805558 -13.898165 -11.822831 8.6793281 -312.76625 0 1305900 -312.7663 -312.7663 -1.9236312 -0.68613834 -3.4206513 -1.664104 -312.7663 0 1306000 -312.7663 -312.7663 1.1110673 1.5692817 0.6464589 1.1174612 -312.7663 0 1306100 -312.7663 -312.7663 -0.27241605 -0.25112324 -0.42353445 -0.14259044 -312.7663 0 1306200 -312.7663 -312.7663 -0.0018573182 -0.014356755 -0.005315059 0.01409986 -312.7663 0 1306300 -312.7663 -312.7663 -0.0011759138 -0.00096706236 -0.001093643 -0.001467036 -312.7663 0 1306388 -312.7663 -312.7663 -2.4568577e-06 -2.8927572e-06 -5.9059934e-06 1.4281776e-06 -312.7663 0 Loop time of 11.1242 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.764274219 -312.766300421 -312.766300421 Force two-norm initial, final = 0.74458 1.13377e-08 Force max component initial, final = 0.605756 7.17216e-09 Final line search alpha, max atom move = 1 7.17216e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8471 | 9.8471 | 9.8471 | 0.0 | 88.52 Neigh | 0.38166 | 0.38166 | 0.38166 | 0.0 | 3.43 Comm | 0.26773 | 0.26773 | 0.26773 | 0.0 | 2.41 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.19 Other | | 0.6058 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 83 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 : 1306388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306388 -312.84251 -312.84251 -121.09011 279.89046 -121.52068 -521.6401 -312.84251 0 1306400 -312.84422 -312.84422 3.1587044 -38.961876 51.633791 -3.1958013 -312.84422 0 1306500 -312.84465 -312.84465 20.653739 21.714706 32.479977 7.7665338 -312.84465 0 1306600 -312.84466 -312.84466 1.0928004 0.5026158 0.9268092 1.8489762 -312.84466 0 1306700 -312.84466 -312.84466 0.23700311 0.22675612 0.22996844 0.25428476 -312.84466 0 1306800 -312.84466 -312.84466 -0.00037393379 -0.10302854 0.12374633 -0.021839595 -312.84466 0 1306805 -312.84466 -312.84466 0.0026908266 -0.049643806 0.065951491 -0.0082352054 -312.84466 0 Loop time of 7.29892 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.842511862 -312.844660779 -312.844660779 Force two-norm initial, final = 0.754852 0.00010406 Force max component initial, final = 0.633388 8.00768e-05 Final line search alpha, max atom move = 1 8.00768e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3475 | 6.3475 | 6.3475 | 0.0 | 86.97 Neigh | 0.45632 | 0.45632 | 0.45632 | 0.0 | 6.25 Comm | 0.15367 | 0.15367 | 0.15367 | 0.0 | 2.11 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.01 Other | | 0.3404 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4999 ave 4999 max 4999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 Neighbor list builds = 80 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 : 1306805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306805 -312.91437 -312.91437 -85.302367 295.29082 -105.13998 -446.05794 -312.91437 0 1306900 -312.91609 -312.91609 10.575517 20.255643 17.785147 -6.3142399 -312.91609 0 1307000 -312.9161 -312.9161 -0.18722707 0.045112681 -0.20750325 -0.39929063 -312.9161 0 1307100 -312.9161 -312.9161 0.087385582 -0.67861834 0.58050617 0.36026891 -312.9161 0 1307200 -312.9161 -312.9161 0.11970103 0.14525861 0.10791091 0.10593356 -312.9161 0 1307300 -312.9161 -312.9161 -0.0077172328 -0.008529829 -0.0080693851 -0.0065524843 -312.9161 0 1307400 -312.9161 -312.9161 0.0017074258 0.00021092335 0.0012641 0.003647254 -312.9161 0 1307500 -312.9161 -312.9161 -0.00058638181 -0.00075859945 0.0010609876 -0.0020615336 -312.9161 0 1307600 -312.9161 -312.9161 -4.1542524e-08 -4.2463346e-08 1.7797645e-07 -2.6014068e-07 -312.9161 0 1307688 -312.9161 -312.9161 -1.5003081e-09 2.7518941e-10 -4.0450172e-09 -7.3109654e-10 -312.9161 0 Loop time of 14.8874 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.914370755 -312.916104876 -312.916104876 Force two-norm initial, final = 0.680926 1.33241e-11 Force max component initial, final = 0.541514 4.91072e-12 Final line search alpha, max atom move = 1 4.91072e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.306 | 13.306 | 13.306 | 0.0 | 89.38 Neigh | 0.3455 | 0.3455 | 0.3455 | 0.0 | 2.32 Comm | 0.25451 | 0.25451 | 0.25451 | 0.0 | 1.71 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.01 Other | | 0.9791 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 64 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 : 1307688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307688 -312.97336 -312.97336 -137.29886 175.05396 -116.88617 -470.06438 -312.97336 0 1307700 -312.97445 -312.97445 -14.835628 -9.1416802 21.233317 -56.598519 -312.97445 0 1307800 -312.97481 -312.97481 0.67425957 4.4415481 -4.2303368 1.8115674 -312.97481 0 1307900 -312.97481 -312.97481 0.70692662 -0.81481861 0.19678452 2.738814 -312.97481 0 1308000 -312.97481 -312.97481 0.2798838 0.56319018 0.70568036 -0.42921915 -312.97481 0 1308100 -312.97482 -312.97482 0.3044381 -0.58846625 1.6807943 -0.1790137 -312.97482 0 1308200 -312.97482 -312.97482 -0.047969203 -0.015540144 0.018156766 -0.14652423 -312.97482 0 1308300 -312.97482 -312.97482 -0.076811256 -0.1078171 0.033847794 -0.15646446 -312.97482 0 1308400 -312.97482 -312.97482 -0.0095961048 -0.17404441 0.30625686 -0.16100076 -312.97482 0 1308500 -312.97482 -312.97482 0.00058161668 -0.0056054268 0.0054564889 0.0018937879 -312.97482 0 1308600 -312.97482 -312.97482 1.1601449e-05 7.9757957e-06 1.0390765e-05 1.6437786e-05 -312.97482 0 1308700 -312.97482 -312.97482 -1.360166e-07 3.2323913e-07 -7.2893296e-07 -2.3559696e-09 -312.97482 0 1308733 -312.97482 -312.97482 1.2251556e-08 1.1101117e-08 7.7505178e-09 1.7903034e-08 -312.97482 0 Loop time of 17.5686 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.973364704 -312.974815259 -312.974815259 Force two-norm initial, final = 0.640047 3.52466e-11 Force max component initial, final = 0.570583 2.17336e-11 Final line search alpha, max atom move = 1 2.17336e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.951 | 15.951 | 15.951 | 0.0 | 90.79 Neigh | 0.29596 | 0.29596 | 0.29596 | 0.0 | 1.68 Comm | 0.32345 | 0.32345 | 0.32345 | 0.0 | 1.84 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 0.01 Other | | 0.9956 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 Neighbor list builds = 63 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 : 1308733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308733 -313.01343 -313.01343 -20.588011 219.64121 -71.485915 -209.91933 -313.01343 0 1308800 -313.01393 -313.01393 -3.9035162 -8.6567812 -2.9256813 -0.12808591 -313.01393 0 1308900 -313.01396 -313.01396 0.51739457 1.5126994 0.32263232 -0.28314806 -313.01396 0 1309000 -313.01396 -313.01396 -2.0578562 -3.2554645 -1.6820364 -1.2360677 -313.01396 0 1309100 -313.01396 -313.01396 -0.2544564 -0.27599924 -0.8327501 0.34538014 -313.01396 0 1309200 -313.01396 -313.01396 0.078885965 -0.33114155 0.3535427 0.21425674 -313.01396 0 1309300 -313.01396 -313.01396 -0.076206367 -0.11186014 0.10277964 -0.21953859 -313.01396 0 1309400 -313.01396 -313.01396 -0.27446778 -0.28401351 -0.4171391 -0.12225072 -313.01396 0 1309500 -313.01396 -313.01396 -0.0098890186 0.11407869 -0.07273022 -0.071015524 -313.01396 0 1309600 -313.01396 -313.01396 -8.1343582e-05 0.0003864589 -0.00044755173 -0.00018293792 -313.01396 0 1309671 -313.01396 -313.01396 1.5791795e-05 1.4929522e-05 1.3544183e-05 1.890168e-05 -313.01396 0 Loop time of 15.8021 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.013426569 -313.013962138 -313.013962138 Force two-norm initial, final = 0.388108 4.07433e-08 Force max component initial, final = 0.266557 2.29418e-08 Final line search alpha, max atom move = 1 2.29418e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.399 | 14.399 | 14.399 | 0.0 | 91.12 Neigh | 0.37709 | 0.37709 | 0.37709 | 0.0 | 2.39 Comm | 0.25329 | 0.25329 | 0.25329 | 0.0 | 1.60 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 0.01 Other | | 0.7702 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309671 -313.02758 -313.02758 -16.634808 104.1077 -67.912318 -86.099801 -313.02758 0 1309700 -313.02766 -313.02766 4.9156257 2.4347505 4.0852299 8.2268967 -313.02766 0 1309800 -313.02767 -313.02767 -0.54304318 -0.85522665 -0.12269472 -0.65120816 -313.02767 0 1309900 -313.02767 -313.02767 0.54646089 0.56731172 0.1752418 0.89682915 -313.02767 0 1310000 -313.02767 -313.02767 -0.036231384 -0.0058910553 -0.040205024 -0.062598073 -313.02767 0 1310100 -313.02767 -313.02767 -0.0026968448 -0.0093264687 0.00062155217 0.00061438213 -313.02767 0 1310200 -313.02767 -313.02767 -0.0025340464 -0.0021371498 -0.0013999861 -0.0040650032 -313.02767 0 1310268 -313.02767 -313.02767 -3.6699117e-05 -6.2909336e-05 1.6507733e-05 -6.3695747e-05 -313.02767 0 Loop time of 9.97632 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.027580089 -313.027671086 -313.027671086 Force two-norm initial, final = 0.186792 1.14997e-07 Force max component initial, final = 0.126334 7.72971e-08 Final line search alpha, max atom move = 1 7.72971e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9039 | 8.9039 | 8.9039 | 0.0 | 89.25 Neigh | 0.15501 | 0.15501 | 0.15501 | 0.0 | 1.55 Comm | 0.16349 | 0.16349 | 0.16349 | 0.0 | 1.64 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.017657 | 0.017657 | 0.017657 | 0.0 | 0.18 Other | | 0.736 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25267 ave 25267 max 25267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25267 Ave neighs/atom = 217.819 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310268 -313.01241 -313.01241 19.634502 11.304222 -43.477413 91.076698 -313.01241 0 1310300 -313.01249 -313.01249 -9.489285 -16.932001 -0.10870491 -11.427149 -313.01249 0 1310400 -313.0125 -313.0125 -2.1043752 -2.0843184 1.4091167 -5.6379239 -313.0125 0 1310500 -313.0125 -313.0125 -0.09230757 -0.74495587 -0.69622491 1.1642581 -313.0125 0 1310600 -313.0125 -313.0125 0.68616799 0.75817976 0.87242345 0.42790076 -313.0125 0 1310700 -313.0125 -313.0125 -0.079939431 -0.098942681 -0.063186251 -0.077689361 -313.0125 0 1310800 -313.0125 -313.0125 -0.034901967 0.028836051 -0.10014042 -0.033401533 -313.0125 0 1310900 -313.0125 -313.0125 0.0057772718 0.0038956848 0.0068615902 0.0065745405 -313.0125 0 1311000 -313.0125 -313.0125 0.00092322164 0.00085965762 0.00083363879 0.0010763685 -313.0125 0 1311025 -313.0125 -313.0125 -0.00051431805 -0.0011483932 -0.0012447843 0.00085022341 -313.0125 0 Loop time of 12.3839 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.012405903 -313.012500677 -313.012500677 Force two-norm initial, final = 0.128577 2.37234e-06 Force max component initial, final = 0.110519 1.5106e-06 Final line search alpha, max atom move = 1 1.5106e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.357 | 11.357 | 11.357 | 0.0 | 91.71 Neigh | 0.025569 | 0.025569 | 0.025569 | 0.0 | 0.21 Comm | 0.1741 | 0.1741 | 0.1741 | 0.0 | 1.41 Output | 0.016614 | 0.016614 | 0.016614 | 0.0 | 0.13 Modify | 0.042371 | 0.042371 | 0.042371 | 0.0 | 0.34 Other | | 0.7686 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25281 ave 25281 max 25281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25281 Ave neighs/atom = 217.94 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311025 -312.96905 -312.96905 68.076563 -73.459981 6.9861104 270.70356 -312.96905 0 1311100 -312.96966 -312.96966 6.6440272 -2.3550037 10.555385 11.7317 -312.96966 0 1311200 -312.96967 -312.96967 0.23368577 0.31665475 -0.34820218 0.73260474 -312.96967 0 1311300 -312.96967 -312.96967 0.16591072 -0.071250079 0.24365042 0.32533181 -312.96967 0 1311400 -312.96967 -312.96967 0.081460381 0.064025342 0.027387228 0.15296857 -312.96967 0 1311500 -312.96967 -312.96967 -0.004506548 -0.020272877 0.050973556 -0.044220323 -312.96967 0 1311600 -312.96967 -312.96967 0.0083868507 0.027536189 0.0033526109 -0.0057282478 -312.96967 0 1311700 -312.96967 -312.96967 -0.0046841996 -0.0090654353 -0.016559347 0.011572183 -312.96967 0 1311750 -312.96967 -312.96967 -0.00024829075 0.001392886 0.0016539077 -0.003791666 -312.96967 0 Loop time of 12.2408 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.969050653 -312.969674684 -312.969674684 Force two-norm initial, final = 0.353985 6.29302e-06 Force max component initial, final = 0.328505 4.60092e-06 Final line search alpha, max atom move = 1 4.60092e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 90.14 Neigh | 0.34107 | 0.34107 | 0.34107 | 0.0 | 2.79 Comm | 0.23747 | 0.23747 | 0.23747 | 0.0 | 1.94 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.01 Other | | 0.6262 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25250 ave 25250 max 25250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25250 Ave neighs/atom = 217.672 Neighbor list builds = 64 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 : 1311750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311750 -312.90225 -312.90225 97.510971 -150.34669 -39.278598 482.1582 -312.90225 0 1311800 -312.90375 -312.90375 7.1302137 47.661589 -7.8155623 -18.455385 -312.90375 0 1311900 -312.90382 -312.90382 -2.9366219 -3.9976576 -2.8020275 -2.0101806 -312.90382 0 1312000 -312.90383 -312.90383 -1.5124915 -0.90856562 -2.106775 -1.5221338 -312.90383 0 1312100 -312.90383 -312.90383 -0.028790771 -0.22423943 -0.24592676 0.38379388 -312.90383 0 1312200 -312.90383 -312.90383 -0.025350341 -0.042799994 -0.011277479 -0.02197355 -312.90383 0 1312210 -312.90383 -312.90383 -0.013729019 -0.020906042 0.0034123073 -0.023693322 -312.90383 0 Loop time of 7.82155 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.902250251 -312.903828538 -312.903828538 Force two-norm initial, final = 0.633441 4.40512e-05 Force max component initial, final = 0.585176 2.87509e-05 Final line search alpha, max atom move = 1 2.87509e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9922 | 6.9922 | 6.9922 | 0.0 | 89.40 Neigh | 0.22933 | 0.22933 | 0.22933 | 0.0 | 2.93 Comm | 0.21124 | 0.21124 | 0.21124 | 0.0 | 2.70 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.021344 | 0.021344 | 0.021344 | 0.0 | 0.27 Other | | 0.3673 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 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 : 1312210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312210 -312.81908 -312.81908 185.7445 -158.14405 44.027593 671.34997 -312.81908 0 1312300 -312.8218 -312.8218 9.4326499 17.732864 10.377459 0.18762707 -312.8218 0 1312400 -312.82185 -312.82185 -2.3215543 -2.4206714 -7.2165924 2.6726009 -312.82185 0 1312500 -312.82185 -312.82185 -0.33830678 0.36798495 -0.81865927 -0.56424603 -312.82185 0 1312600 -312.82185 -312.82185 -0.07686018 -0.2542175 -0.075593097 0.099230055 -312.82185 0 1312700 -312.82185 -312.82185 -0.070756106 -0.14401339 -0.079776197 0.011521271 -312.82185 0 1312800 -312.82185 -312.82185 0.0091326981 -0.12809363 0.38669665 -0.23120492 -312.82185 0 1312900 -312.82185 -312.82185 -0.064244263 -0.056903487 -0.088029134 -0.047800168 -312.82185 0 1313000 -312.82185 -312.82185 -0.015789925 0.0052884998 -0.050719316 -0.0019389593 -312.82185 0 1313100 -312.82185 -312.82185 0.0020355662 0.0024515051 -0.00011874661 0.0037739402 -312.82185 0 1313195 -312.82185 -312.82185 -2.0546654e-06 -1.7411888e-06 -1.778518e-05 1.3362372e-05 -312.82185 0 Loop time of 16.4923 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.819082774 -312.82185032 -312.82185032 Force two-norm initial, final = 0.861966 4.16789e-08 Force max component initial, final = 0.814904 2.15924e-08 Final line search alpha, max atom move = 1 2.15924e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.76 | 14.76 | 14.76 | 0.0 | 89.50 Neigh | 0.5009 | 0.5009 | 0.5009 | 0.0 | 3.04 Comm | 0.32966 | 0.32966 | 0.32966 | 0.0 | 2.00 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.022452 | 0.022452 | 0.022452 | 0.0 | 0.14 Other | | 0.8791 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1313195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313195 -312.72663 -312.72663 145.54531 -242.5717 39.975083 639.23254 -312.72663 0 1313200 -312.72852 -312.72852 42.304846 101.80068 -16.44821 41.56207 -312.72852 0 1313300 -312.72959 -312.72959 -0.82847222 -3.8944315 -1.0286344 2.4376493 -312.72959 0 1313400 -312.7296 -312.7296 -0.07697165 0.47582067 -0.43498499 -0.27175064 -312.7296 0 1313500 -312.7296 -312.7296 -0.45546704 -0.21091522 -1.613034 0.45754807 -312.7296 0 1313600 -312.7296 -312.7296 0.0013527893 -0.00027234268 -0.0077628347 0.012093545 -312.7296 0 1313618 -312.7296 -312.7296 0.009162053 -0.0032199546 -0.049632428 0.080338542 -312.7296 0 Loop time of 7.31566 on 1 procs for 423 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.726625724 -312.729602227 -312.729602227 Force two-norm initial, final = 0.859384 0.000115798 Force max component initial, final = 0.776122 9.75272e-05 Final line search alpha, max atom move = 1 9.75272e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3757 | 6.3757 | 6.3757 | 0.0 | 87.15 Neigh | 0.34575 | 0.34575 | 0.34575 | 0.0 | 4.73 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 1.43 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.01 Other | | 0.4886 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 1313618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313618 -312.63003 -312.63003 125.5392 -308.34431 43.160116 641.80179 -312.63003 0 1313700 -312.63304 -312.63304 2.3632159 -0.62412708 31.911627 -24.197852 -312.63304 0 1313800 -312.63308 -312.63308 -2.4702576 -3.2223819 -1.1673781 -3.0210127 -312.63308 0 1313900 -312.63308 -312.63308 0.40662792 0.90308735 0.027548289 0.28924812 -312.63308 0 1314000 -312.63308 -312.63308 -0.15368726 -0.17163904 -0.1621644 -0.12725834 -312.63308 0 1314056 -312.63308 -312.63308 -0.00066792943 -0.0021136065 0.00083282766 -0.00072300945 -312.63308 0 Loop time of 7.68092 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.630026539 -312.633083593 -312.633083593 Force two-norm initial, final = 0.89469 6.59893e-06 Force max component initial, final = 0.779409 2.568e-06 Final line search alpha, max atom move = 1 2.568e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5351 | 6.5351 | 6.5351 | 0.0 | 85.08 Neigh | 0.49114 | 0.49114 | 0.49114 | 0.0 | 6.39 Comm | 0.21224 | 0.21224 | 0.21224 | 0.0 | 2.76 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.01 Other | | 0.4414 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314056 -312.53509 -312.53509 179.19718 -240.52764 80.991143 697.12803 -312.53509 0 1314100 -312.53817 -312.53817 -59.922331 -114.2752 -12.13196 -53.359836 -312.53817 0 1314200 -312.53832 -312.53832 0.39769726 -0.66956767 1.4070662 0.45559329 -312.53832 0 1314300 -312.53832 -312.53832 0.10373652 0.26227761 0.2865709 -0.23763895 -312.53832 0 1314400 -312.53832 -312.53832 0.03298352 -0.21970027 0.037474985 0.28117584 -312.53832 0 1314500 -312.53832 -312.53832 0.084292295 0.30016542 0.037087344 -0.084375878 -312.53832 0 1314600 -312.53832 -312.53832 0.011323963 -0.011100562 0.04582227 -0.00074981683 -312.53832 0 1314700 -312.53832 -312.53832 0.025628796 -0.05678567 0.045630277 0.088041781 -312.53832 0 1314800 -312.53832 -312.53832 -0.0088761049 -0.059100387 -0.062873546 0.095345618 -312.53832 0 1314900 -312.53832 -312.53832 -8.9570836e-05 -0.00010540269 -9.7142936e-05 -6.6166884e-05 -312.53832 0 1315000 -312.53832 -312.53832 -2.0518724e-07 5.6757143e-07 4.5389699e-07 -1.6370301e-06 -312.53832 0 1315089 -312.53832 -312.53832 7.5875325e-09 8.008389e-09 4.7212858e-09 1.0032923e-08 -312.53832 0 Loop time of 17.3339 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.535092988 -312.538322539 -312.538322539 Force two-norm initial, final = 0.928685 2.15329e-11 Force max component initial, final = 0.846762 1.2185e-11 Final line search alpha, max atom move = 1 1.2185e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.628 | 15.628 | 15.628 | 0.0 | 90.16 Neigh | 0.34196 | 0.34196 | 0.34196 | 0.0 | 1.97 Comm | 0.327 | 0.327 | 0.327 | 0.0 | 1.89 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.01 Other | | 1.035 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 1315089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315089 -312.44909 -312.44909 208.83008 -204.49857 80.166819 750.82199 -312.44909 0 1315100 -312.45135 -312.45135 43.06613 52.694427 37.824281 38.679681 -312.45135 0 1315200 -312.45219 -312.45219 0.51141446 -0.075249104 1.1700331 0.43945933 -312.45219 0 1315300 -312.4522 -312.4522 0.48082378 0.1357904 -1.214434 2.5211149 -312.4522 0 1315400 -312.4522 -312.4522 0.081302848 -0.35586253 0.45255382 0.14721725 -312.4522 0 1315500 -312.4522 -312.4522 0.002454376 -0.0067159085 0.017867969 -0.0037889321 -312.4522 0 1315600 -312.4522 -312.4522 -9.8209464e-05 0.0071675622 -0.0099425238 0.0024803332 -312.4522 0 1315700 -312.4522 -312.4522 2.498234e-06 -0.00021041763 9.0499574e-05 0.00012741276 -312.4522 0 1315800 -312.4522 -312.4522 7.7895688e-06 6.4088542e-06 7.6092215e-06 9.3506305e-06 -312.4522 0 1315812 -312.4522 -312.4522 -1.1255059e-06 -1.2122474e-06 -1.0392812e-06 -1.1249893e-06 -312.4522 0 Loop time of 12.3926 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.449094672 -312.452199493 -312.452199493 Force two-norm initial, final = 0.973566 2.45649e-09 Force max component initial, final = 0.912229 1.47358e-09 Final line search alpha, max atom move = 1 1.47358e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.059 | 11.059 | 11.059 | 0.0 | 89.24 Neigh | 0.45501 | 0.45501 | 0.45501 | 0.0 | 3.67 Comm | 0.25587 | 0.25587 | 0.25587 | 0.0 | 2.06 Output | 0.016534 | 0.016534 | 0.016534 | 0.0 | 0.13 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.01 Other | | 0.6044 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1315812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315812 -312.37626 -312.37626 111.35327 -230.37305 27.151072 537.28179 -312.37626 0 1315900 -312.37823 -312.37823 -8.666823 0.36218828 10.033383 -36.39604 -312.37823 0 1316000 -312.37825 -312.37825 -0.80777507 -7.8739547 -1.1076587 6.5582883 -312.37825 0 1316100 -312.37825 -312.37825 0.12081846 -0.066958772 0.28458802 0.14482614 -312.37825 0 1316200 -312.37825 -312.37825 0.13203434 0.076273739 0.89577505 -0.57594577 -312.37825 0 1316300 -312.37825 -312.37825 -0.063930997 -0.12702443 -0.081388027 0.016619464 -312.37825 0 1316400 -312.37825 -312.37825 -0.019430208 -0.026882175 -0.03471519 0.00330674 -312.37825 0 1316404 -312.37825 -312.37825 -0.022794804 -0.043064129 -0.036900529 0.011580247 -312.37825 0 Loop time of 10.1492 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.376256232 -312.378254804 -312.378254804 Force two-norm initial, final = 0.73192 7.08578e-05 Force max component initial, final = 0.652988 5.23591e-05 Final line search alpha, max atom move = 1 5.23591e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8746 | 8.8746 | 8.8746 | 0.0 | 87.44 Neigh | 0.45575 | 0.45575 | 0.45575 | 0.0 | 4.49 Comm | 0.15527 | 0.15527 | 0.15527 | 0.0 | 1.53 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.01 Other | | 0.6622 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 92 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 : 1316404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316404 -312.31822 -312.31822 63.865636 -208.42138 1.234272 398.78401 -312.31822 0 1316500 -312.31934 -312.31934 2.4025757 1.5701325 1.9886625 3.6489322 -312.31934 0 1316600 -312.31935 -312.31935 -1.4277846 -3.3248729 0.085158686 -1.0436397 -312.31935 0 1316700 -312.31935 -312.31935 -0.002273981 -0.0047310058 -0.0089032595 0.0068123224 -312.31935 0 1316800 -312.31935 -312.31935 0.00023892976 0.00023692629 0.00027270554 0.00020715744 -312.31935 0 1316900 -312.31935 -312.31935 -6.280243e-07 -7.6076648e-07 -5.7253718e-07 -5.5076923e-07 -312.31935 0 1317000 -312.31935 -312.31935 -1.6707434e-08 5.667307e-08 -1.2254762e-07 1.5752251e-08 -312.31935 0 1317088 -312.31935 -312.31935 -6.0423951e-10 -2.0440066e-09 -1.7531355e-09 1.9844236e-09 -312.31935 0 Loop time of 11.5341 on 1 procs for 684 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 = -312.318215399 -312.319345312 -312.319345312 Force two-norm initial, final = 0.563866 5.17788e-12 Force max component initial, final = 0.484779 2.48543e-12 Final line search alpha, max atom move = 1 2.48543e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.443 | 10.443 | 10.443 | 0.0 | 90.54 Neigh | 0.24177 | 0.24177 | 0.24177 | 0.0 | 2.10 Comm | 0.23081 | 0.23081 | 0.23081 | 0.0 | 2.00 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.01 Other | | 0.6169 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1317088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317088 -312.27595 -312.27595 29.3632 -196.50231 23.538518 261.05339 -312.27595 0 1317100 -312.27642 -312.27642 -62.738111 -11.960135 -106.25307 -70.001124 -312.27642 0 1317200 -312.27651 -312.27651 -0.10617359 -4.0963472 1.5058307 2.2719957 -312.27651 0 1317300 -312.27651 -312.27651 0.67024514 0.88737079 0.73127354 0.39209109 -312.27651 0 1317400 -312.27651 -312.27651 0.39467944 0.44106222 0.27023033 0.47274578 -312.27651 0 1317500 -312.27651 -312.27651 -0.0096213182 0.46371013 -0.10562366 -0.38695043 -312.27651 0 1317600 -312.27651 -312.27651 -0.2721355 -0.39524388 -0.32448347 -0.096679156 -312.27651 0 1317700 -312.27651 -312.27651 -0.046307656 -0.13604156 -0.14124925 0.13836784 -312.27651 0 1317800 -312.27651 -312.27651 0.00026342506 -0.0037757198 0.0097426178 -0.0051766228 -312.27651 0 1317834 -312.27651 -312.27651 -0.0013757378 -0.0013805441 -0.0012567316 -0.0014899378 -312.27651 0 Loop time of 12.4322 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.275951759 -312.276509942 -312.276509942 Force two-norm initial, final = 0.410121 4.6112e-06 Force max component initial, final = 0.317384 1.81129e-06 Final line search alpha, max atom move = 1 1.81129e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 90.18 Neigh | 0.19009 | 0.19009 | 0.19009 | 0.0 | 1.53 Comm | 0.22115 | 0.22115 | 0.22115 | 0.0 | 1.78 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.18 Other | | 0.7876 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 1317834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317834 -312.25125 -312.25125 5.8387449 -69.135638 8.9476606 77.704212 -312.25125 0 1317900 -312.2514 -312.2514 -1.0584673 -0.24254161 -1.7266148 -1.2062454 -312.2514 0 1318000 -312.2514 -312.2514 0.37977373 1.0407374 0.74795989 -0.64937607 -312.2514 0 1318100 -312.2514 -312.2514 0.079530826 0.080871234 0.073753261 0.083967983 -312.2514 0 1318200 -312.2514 -312.2514 -0.0051185253 -0.011120124 -0.010173867 0.0059384156 -312.2514 0 1318300 -312.2514 -312.2514 -6.7154191e-07 -1.2708736e-07 -1.1864388e-06 -7.0109955e-07 -312.2514 0 1318400 -312.2514 -312.2514 -2.6512158e-09 -4.1365582e-09 2.239044e-09 -6.0561334e-09 -312.2514 0 1318500 -312.2514 -312.2514 -1.0766847e-09 -5.3818283e-09 3.3237318e-10 1.8194012e-09 -312.2514 0 1318537 -312.2514 -312.2514 -2.3850964e-10 2.7314582e-10 -8.2981297e-11 -9.0569345e-10 -312.2514 0 Loop time of 11.5517 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.251247738 -312.251401631 -312.251401631 Force two-norm initial, final = 0.138819 2.3275e-12 Force max component initial, final = 0.094477 1.10117e-12 Final line search alpha, max atom move = 1 1.10117e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 93.30 Neigh | 0.074626 | 0.074626 | 0.074626 | 0.0 | 0.65 Comm | 0.17655 | 0.17655 | 0.17655 | 0.0 | 1.53 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.01 Other | | 0.5208 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 1318537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318537 -312.24482 -312.24482 -31.973122 -41.601674 -31.923186 -22.394506 -312.24482 0 1318600 -312.24486 -312.24486 1.6412484 0.83185894 0.24282697 3.8490594 -312.24486 0 1318700 -312.24486 -312.24486 -0.92676374 0.2518711 -0.16233293 -2.8698294 -312.24486 0 1318800 -312.24487 -312.24487 -0.055609731 -0.46330408 -0.11107896 0.40755385 -312.24487 0 1318900 -312.24487 -312.24487 0.20348261 0.35107899 -0.32568156 0.58505039 -312.24487 0 1319000 -312.24487 -312.24487 0.10003352 0.10442841 0.0646891 0.13098305 -312.24487 0 1319100 -312.24487 -312.24487 -0.0035623482 -0.0030848283 -0.0016322069 -0.0059700093 -312.24487 0 1319200 -312.24487 -312.24487 0.00023957828 -9.6954324e-05 0.00048082778 0.00033486139 -312.24487 0 1319207 -312.24487 -312.24487 -6.7864522e-05 -0.00021163471 -9.3229208e-05 0.00010127036 -312.24487 0 Loop time of 11.1158 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.244819028 -312.244865453 -312.244865453 Force two-norm initial, final = 0.0726534 3.13741e-07 Force max component initial, final = 0.0505825 2.57316e-07 Final line search alpha, max atom move = 1 2.57316e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.145 | 10.145 | 10.145 | 0.0 | 91.26 Neigh | 0.15675 | 0.15675 | 0.15675 | 0.0 | 1.41 Comm | 0.21204 | 0.21204 | 0.21204 | 0.0 | 1.91 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.01 Other | | 0.6008 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 25 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 : 1319207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319207 -312.25699 -312.25699 -110.10568 -54.836915 -52.796004 -222.68411 -312.25699 0 1319300 -312.25719 -312.25719 2.0906671 -2.8773066 -2.8366333 11.985941 -312.25719 0 1319400 -312.25721 -312.25721 0.15628638 1.648615 1.1711251 -2.3508809 -312.25721 0 1319500 -312.25721 -312.25721 -2.5306989 -2.2495404 -2.0374596 -3.3050965 -312.25721 0 1319600 -312.25721 -312.25721 0.80748215 1.8135012 0.36296068 0.24598461 -312.25721 0 1319700 -312.25721 -312.25721 -0.49722552 -0.69184402 -0.34213981 -0.45769273 -312.25721 0 1319800 -312.25721 -312.25721 -0.1639852 -0.43731578 -0.091332497 0.036692672 -312.25721 0 1319900 -312.25721 -312.25721 -0.042124024 -0.09238071 -0.11221836 0.078227001 -312.25721 0 1319985 -312.25721 -312.25721 0.0032603955 0.0144879 0.014239428 -0.018946142 -312.25721 0 Loop time of 13.5443 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.256991153 -312.257210085 -312.257210085 Force two-norm initial, final = 0.288997 4.28355e-05 Force max component initial, final = 0.270745 2.30341e-05 Final line search alpha, max atom move = 1 2.30341e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.622 | 11.622 | 11.622 | 0.0 | 85.81 Neigh | 0.90758 | 0.90758 | 0.90758 | 0.0 | 6.70 Comm | 0.29163 | 0.29163 | 0.29163 | 0.0 | 2.15 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.01 Other | | 0.7212 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 164 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 : 1319985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319985 -312.28889 -312.28889 -82.863089 23.220181 -23.472865 -248.33658 -312.28889 0 1320000 -312.28918 -312.28918 16.23603 -45.366351 26.162708 67.911732 -312.28918 0 1320100 -312.28926 -312.28926 -1.2801251 -1.8071464 -2.8069628 0.77373398 -312.28926 0 1320200 -312.28926 -312.28926 -0.13129382 -0.38942948 -0.06667806 0.062226071 -312.28926 0 1320300 -312.28926 -312.28926 -0.36474579 -0.39318162 -0.98039103 0.27933528 -312.28926 0 1320388 -312.28926 -312.28926 0.0025430277 0.0052002808 0.0073034279 -0.0048746256 -312.28926 0 Loop time of 6.80376 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.288887484 -312.289262015 -312.289262015 Force two-norm initial, final = 0.313551 1.26419e-05 Force max component initial, final = 0.30188 8.8771e-06 Final line search alpha, max atom move = 1 8.8771e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1995 | 6.1995 | 6.1995 | 0.0 | 91.12 Neigh | 0.27864 | 0.27864 | 0.27864 | 0.0 | 4.10 Comm | 0.060445 | 0.060445 | 0.060445 | 0.0 | 0.89 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.021189 | 0.021189 | 0.021189 | 0.0 | 0.31 Other | | 0.2439 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320388 -312.33778 -312.33778 -63.871017 161.16581 -25.885465 -326.89339 -312.33778 0 1320400 -312.33839 -312.33839 -11.349381 -1.5015691 -11.673212 -20.873362 -312.33839 0 1320500 -312.33854 -312.33854 0.0510653 -8.5752895 4.9617425 3.7667429 -312.33854 0 1320600 -312.33854 -312.33854 0.027843688 -0.5327909 0.24181262 0.37450935 -312.33854 0 1320700 -312.33854 -312.33854 0.083820271 -0.12169283 0.17220019 0.20095345 -312.33854 0 1320800 -312.33854 -312.33854 -0.00015385793 0.0004140136 0.00090142695 -0.0017770143 -312.33854 0 1320900 -312.33854 -312.33854 -5.5738743e-07 -4.6379337e-06 -1.9526533e-06 4.9184247e-06 -312.33854 0 1321000 -312.33854 -312.33854 1.2091086e-07 2.5650259e-07 1.0245433e-08 9.5984565e-08 -312.33854 0 1321100 -312.33854 -312.33854 1.190832e-08 -1.4191291e-08 -1.4050676e-08 6.3966926e-08 -312.33854 0 1321192 -312.33854 -312.33854 1.782903e-09 3.8611404e-09 9.0747497e-11 1.3968211e-09 -312.33854 0 Loop time of 13.5417 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.337780509 -312.338539023 -312.338539023 Force two-norm initial, final = 0.457488 5.5748e-12 Force max component initial, final = 0.397323 4.69194e-12 Final line search alpha, max atom move = 1 4.69194e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.114 | 12.114 | 12.114 | 0.0 | 89.46 Neigh | 0.2561 | 0.2561 | 0.2561 | 0.0 | 1.89 Comm | 0.30264 | 0.30264 | 0.30264 | 0.0 | 2.23 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.01 Other | | 0.8671 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321192 -312.40252 -312.40252 -83.531641 183.02059 -5.8505694 -427.76495 -312.40252 0 1321200 -312.40342 -312.40342 13.845654 72.088121 -4.1419408 -26.409217 -312.40342 0 1321300 -312.40383 -312.40383 14.071899 15.756933 8.6765744 17.78219 -312.40383 0 1321400 -312.40385 -312.40385 0.27855192 -0.73401332 2.3372632 -0.7675941 -312.40385 0 1321500 -312.40385 -312.40385 0.24397784 -0.98082589 0.31875931 1.3940001 -312.40385 0 1321600 -312.40385 -312.40385 -0.0032674226 0.0013600068 -0.0068137638 -0.0043485107 -312.40385 0 1321700 -312.40385 -312.40385 -0.00058331382 -0.0009205195 -0.00065522559 -0.00017419637 -312.40385 0 1321800 -312.40385 -312.40385 4.6743856e-06 5.5630517e-06 7.2203294e-06 1.2397757e-06 -312.40385 0 1321889 -312.40385 -312.40385 3.0379179e-08 -1.8030383e-06 1.7040286e-06 1.901472e-07 -312.40385 0 Loop time of 11.9433 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.402524931 -312.403847418 -312.403847418 Force two-norm initial, final = 0.58381 3.03255e-09 Force max component initial, final = 0.519869 2.19065e-09 Final line search alpha, max atom move = 1 2.19065e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 88.63 Neigh | 0.3728 | 0.3728 | 0.3728 | 0.0 | 3.12 Comm | 0.29923 | 0.29923 | 0.29923 | 0.0 | 2.51 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.01 Other | | 0.6844 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 1321889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321889 -312.48097 -312.48097 -99.970013 251.57736 -40.821546 -510.66585 -312.48097 0 1321900 -312.48252 -312.48252 21.680828 5.6214299 38.512099 20.908955 -312.48252 0 1322000 -312.4829 -312.4829 1.0810164 -0.40265769 8.0194765 -4.3737695 -312.4829 0 1322100 -312.48291 -312.48291 -0.1834951 -1.1043054 0.26462554 0.28919456 -312.48291 0 1322200 -312.48291 -312.48291 0.50683257 1.0399219 -0.94910561 1.4296814 -312.48291 0 1322300 -312.48291 -312.48291 -0.055644464 -0.0050059653 0.26426472 -0.42619215 -312.48291 0 1322400 -312.48291 -312.48291 -0.046110514 -0.067568717 -0.01969336 -0.051069464 -312.48291 0 1322500 -312.48291 -312.48291 -0.0026084427 5.4854304e-05 0.017828982 -0.025709164 -312.48291 0 1322522 -312.48291 -312.48291 -0.0076874258 0.020564048 -0.032405056 -0.01122127 -312.48291 0 Loop time of 10.6658 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.480971275 -312.482913796 -312.482913796 Force two-norm initial, final = 0.715184 5.00847e-05 Force max component initial, final = 0.620529 3.93732e-05 Final line search alpha, max atom move = 1 3.93732e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5415 | 9.5415 | 9.5415 | 0.0 | 89.46 Neigh | 0.29995 | 0.29995 | 0.29995 | 0.0 | 2.81 Comm | 0.19192 | 0.19192 | 0.19192 | 0.0 | 1.80 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.01 Other | | 0.6309 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1322522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322522 -312.56898 -312.56898 -109.83631 282.39395 -42.523935 -569.37893 -312.56898 0 1322600 -312.5714 -312.5714 -0.42311213 0.40351556 4.2734938 -5.9463457 -312.5714 0 1322700 -312.57146 -312.57146 0.43882507 -0.77622776 6.1793057 -4.0866027 -312.57146 0 1322800 -312.57146 -312.57146 -0.023189877 -0.45754057 -0.3079758 0.69594674 -312.57146 0 1322900 -312.57146 -312.57146 0.013758664 0.14143328 -0.047659335 -0.052497954 -312.57146 0 1323000 -312.57146 -312.57146 -0.0026363922 -0.0034413284 -0.0021175422 -0.002350306 -312.57146 0 1323100 -312.57146 -312.57146 -0.0001527281 -3.6195851e-05 -0.00023413247 -0.00018785598 -312.57146 0 1323119 -312.57146 -312.57146 0.00024594031 -0.00055960049 0.00058226061 0.00071516081 -312.57146 0 Loop time of 10.2887 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.568978889 -312.571461026 -312.571461026 Force two-norm initial, final = 0.798467 1.31418e-06 Force max component initial, final = 0.691755 8.68996e-07 Final line search alpha, max atom move = 1 8.68996e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0434 | 9.0434 | 9.0434 | 0.0 | 87.90 Neigh | 0.43313 | 0.43313 | 0.43313 | 0.0 | 4.21 Comm | 0.21232 | 0.21232 | 0.21232 | 0.0 | 2.06 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.01 Other | | 0.5985 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323119 -312.66255 -312.66255 -87.797462 328.44216 -23.226708 -568.60784 -312.66255 0 1323200 -312.6652 -312.6652 -6.4068974 -18.150183 5.2903994 -6.3609089 -312.6652 0 1323300 -312.66524 -312.66524 0.025151076 -1.2378872 -1.0511252 2.3644656 -312.66524 0 1323400 -312.66524 -312.66524 0.34304773 -0.043830288 -0.068814181 1.1417877 -312.66524 0 1323500 -312.66524 -312.66524 0.014059727 0.20125372 -0.044841762 -0.11423277 -312.66524 0 1323600 -312.66524 -312.66524 0.0013250402 -0.0013568591 0.0027077671 0.0026242125 -312.66524 0 1323603 -312.66524 -312.66524 0.0010570445 0.00061817255 0.00044656899 0.0021063919 -312.66524 0 Loop time of 8.24732 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.662552918 -312.665238733 -312.665238733 Force two-norm initial, final = 0.824359 1.01409e-05 Force max component initial, final = 0.690689 2.55913e-06 Final line search alpha, max atom move = 1 2.55913e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3094 | 7.3094 | 7.3094 | 0.0 | 88.63 Neigh | 0.31941 | 0.31941 | 0.31941 | 0.0 | 3.87 Comm | 0.21327 | 0.21327 | 0.21327 | 0.0 | 2.59 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.01 Other | | 0.404 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1323603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323603 -312.75648 -312.75648 -86.760321 322.70785 -18.066433 -564.92238 -312.75648 0 1323700 -312.75938 -312.75938 7.8011666 -16.821555 38.414874 1.8101809 -312.75938 0 1323800 -312.7594 -312.7594 1.1230302 0.19330271 1.6129848 1.5628031 -312.7594 0 1323900 -312.7594 -312.7594 0.39871789 0.60384745 0.48885841 0.10344782 -312.7594 0 1323997 -312.7594 -312.7594 0.011516048 0.0072173718 0.021084284 0.0062464875 -312.7594 0 Loop time of 6.96627 on 1 procs for 394 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.756477106 -312.759401258 -312.759401258 Force two-norm initial, final = 0.817071 5.16133e-05 Force max component initial, final = 0.686106 2.56042e-05 Final line search alpha, max atom move = 1 2.56042e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0435 | 6.0435 | 6.0435 | 0.0 | 86.75 Neigh | 0.42374 | 0.42374 | 0.42374 | 0.0 | 6.08 Comm | 0.099632 | 0.099632 | 0.099632 | 0.0 | 1.43 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.01 Other | | 0.3985 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323997 -312.84585 -312.84585 -80.236489 295.38792 -9.5300713 -526.56731 -312.84585 0 1324000 -312.84638 -312.84638 31.30859 -269.52305 522.97411 -159.52529 -312.84638 0 1324100 -312.84836 -312.84836 -15.424793 0.31572209 -20.780004 -25.810097 -312.84836 0 1324200 -312.84838 -312.84838 -0.29714336 0.030862669 -1.9647453 1.0424526 -312.84838 0 1324300 -312.84838 -312.84838 0.16394859 0.057483168 0.15095605 0.28340656 -312.84838 0 1324400 -312.84838 -312.84838 0.010454693 0.049372586 -0.028671754 0.010663247 -312.84838 0 1324500 -312.84838 -312.84838 0.00075345758 0.00034914298 0.0043180402 -0.0024068105 -312.84838 0 1324600 -312.84838 -312.84838 5.2987493e-05 -1.3823342e-05 1.3285132e-05 0.00015950069 -312.84838 0 1324700 -312.84838 -312.84838 3.7700207e-06 5.3214373e-06 4.1196156e-06 1.8690093e-06 -312.84838 0 1324724 -312.84838 -312.84838 -2.0403073e-07 -1.4312605e-05 1.3696582e-05 3.9307271e-09 -312.84838 0 Loop time of 12.4504 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.845850414 -312.84838364 -312.84838364 Force two-norm initial, final = 0.7586 3.13748e-08 Force max component initial, final = 0.639381 1.73713e-08 Final line search alpha, max atom move = 1 1.73713e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.45 Neigh | 0.41187 | 0.41187 | 0.41187 | 0.0 | 3.31 Comm | 0.21495 | 0.21495 | 0.21495 | 0.0 | 1.73 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 0.6851 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324724 -312.92319 -312.92319 -132.54946 175.35625 4.5865378 -577.59116 -312.92319 0 1324800 -312.92532 -312.92532 -3.1382027 6.5114972 9.4956063 -25.421712 -312.92532 0 1324900 -312.92544 -312.92544 -1.0442195 -1.514689 5.3977135 -7.0156829 -312.92544 0 1325000 -312.92544 -312.92544 1.00305 0.84154106 0.9934186 1.1741904 -312.92544 0 1325100 -312.92544 -312.92544 -0.3293821 0.73277485 0.37752094 -2.0984421 -312.92544 0 1325200 -312.92544 -312.92544 -0.26369696 -0.25946137 -0.41690673 -0.11472278 -312.92544 0 1325300 -312.92544 -312.92544 -0.076136247 -0.41353922 -0.20138167 0.38651216 -312.92544 0 1325400 -312.92544 -312.92544 0.053934414 0.0086977112 -0.021610949 0.17471648 -312.92544 0 1325500 -312.92544 -312.92544 -0.0044509169 -0.066423501 0.0042760119 0.048794739 -312.92544 0 1325561 -312.92544 -312.92544 -0.0015342321 -0.0017308527 -0.0014682678 -0.0014035758 -312.92544 0 Loop time of 14.4834 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.923194806 -312.925443165 -312.925443165 Force two-norm initial, final = 0.753302 4.40817e-06 Force max component initial, final = 0.701218 2.10047e-06 Final line search alpha, max atom move = 1 2.10047e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.842 | 12.842 | 12.842 | 0.0 | 88.66 Neigh | 0.47759 | 0.47759 | 0.47759 | 0.0 | 3.30 Comm | 0.32905 | 0.32905 | 0.32905 | 0.0 | 2.27 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.01 Other | | 0.8332 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25234 ave 25234 max 25234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25234 Ave neighs/atom = 217.534 Neighbor list builds = 118 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 : 1325561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325561 -312.98286 -312.98286 -70.932796 122.96381 23.16053 -358.92273 -312.98286 0 1325600 -312.98386 -312.98386 -1.16066 -17.914979 -12.438399 26.871398 -312.98386 0 1325700 -312.98401 -312.98401 0.34709725 -0.11993066 1.3574178 -0.19619543 -312.98401 0 1325800 -312.98402 -312.98402 1.2990718 -1.7346578 3.4109241 2.2209492 -312.98402 0 1325900 -312.98402 -312.98402 0.035287214 -0.64413415 0.9574191 -0.2074233 -312.98402 0 1326000 -312.98403 -312.98403 0.37977766 0.62031038 0.15537028 0.36365231 -312.98403 0 1326100 -312.98403 -312.98403 0.055423779 0.11037313 -0.079781449 0.13567966 -312.98403 0 1326200 -312.98403 -312.98403 0.0042517063 0.0071946402 0.0044143872 0.0011460915 -312.98403 0 1326203 -312.98403 -312.98403 0.00053691781 0.016519799 0.0021135499 -0.017022595 -312.98403 0 Loop time of 11.0471 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.982859549 -312.984026114 -312.984026114 Force two-norm initial, final = 0.479224 2.99645e-05 Force max component initial, final = 0.43566 2.06648e-05 Final line search alpha, max atom move = 1 2.06648e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7346 | 9.7346 | 9.7346 | 0.0 | 88.12 Neigh | 0.44657 | 0.44657 | 0.44657 | 0.0 | 4.04 Comm | 0.17414 | 0.17414 | 0.17414 | 0.0 | 1.58 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.017611 | 0.017611 | 0.017611 | 0.0 | 0.16 Other | | 0.6739 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25253 Ave neighs/atom = 217.698 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 : 1326203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326203 -313.0179 -313.0179 -68.849225 38.527195 -27.771495 -217.30338 -313.0179 0 1326300 -313.01831 -313.01831 0.11907084 -27.777742 22.19638 5.9385749 -313.01831 0 1326400 -313.01832 -313.01832 0.46088104 0.34151935 0.51793496 0.52318881 -313.01832 0 1326500 -313.01832 -313.01832 -0.0045158539 0.0020794091 0.0027135096 -0.01834048 -313.01832 0 1326600 -313.01832 -313.01832 -4.3758847e-05 0.0001759603 0.00016569033 -0.00047292718 -313.01832 0 1326700 -313.01832 -313.01832 -2.4604915e-08 1.2937014e-07 1.5987221e-07 -3.6305709e-07 -313.01832 0 1326726 -313.01832 -313.01832 -2.7490377e-08 7.3053513e-08 -1.3123919e-07 -2.4285457e-08 -313.01832 0 Loop time of 8.83735 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.017901034 -313.018317146 -313.018317146 Force two-norm initial, final = 0.281511 2.34623e-10 Force max component initial, final = 0.263721 1.59263e-10 Final line search alpha, max atom move = 1 1.59263e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8204 | 7.8204 | 7.8204 | 0.0 | 88.49 Neigh | 0.19971 | 0.19971 | 0.19971 | 0.0 | 2.26 Comm | 0.26745 | 0.26745 | 0.26745 | 0.0 | 3.03 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.01 Other | | 0.5486 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 1326726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326726 -313.02419 -313.02419 -6.9263416 -36.126052 50.653546 -35.306518 -313.02419 0 1326800 -313.02422 -313.02422 -0.67828487 -2.0235598 -2.3318639 2.3205691 -313.02422 0 1326900 -313.02422 -313.02422 -0.44263483 -0.67779478 -1.0301586 0.38004885 -313.02422 0 1327000 -313.02422 -313.02422 -0.11609522 -0.30218028 -0.41444174 0.36833635 -313.02422 0 1327100 -313.02422 -313.02422 -0.0012007259 0.0024994645 -0.0053340367 -0.00076760544 -313.02422 0 1327200 -313.02422 -313.02422 -0.00019738298 -0.00027820114 -0.00012021412 -0.00019373369 -313.02422 0 1327268 -313.02422 -313.02422 -1.3968372e-06 -1.5632535e-06 2.590781e-07 -2.8863363e-06 -313.02422 0 Loop time of 9.03704 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024188502 -313.024222743 -313.024222743 Force two-norm initial, final = 0.0896666 1.53539e-08 Force max component initial, final = 0.0614675 3.50258e-09 Final line search alpha, max atom move = 1 3.50258e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.12 | 8.12 | 8.12 | 0.0 | 89.85 Neigh | 0.0734 | 0.0734 | 0.0734 | 0.0 | 0.81 Comm | 0.1719 | 0.1719 | 0.1719 | 0.0 | 1.90 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.01 Other | | 0.6705 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 1327268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327268 -313.00145 -313.00145 29.076787 -128.45036 75.361265 140.31946 -313.00145 0 1327300 -313.00162 -313.00162 -1.8665871 -3.8276927 0.68508249 -2.4571512 -313.00162 0 1327400 -313.00163 -313.00163 -0.64692691 -3.8978931 -0.66345219 2.6205645 -313.00163 0 1327500 -313.00164 -313.00164 0.41648461 1.4408682 -1.6252824 1.433868 -313.00164 0 1327600 -313.00164 -313.00164 1.6179254 0.85870135 1.4004635 2.5946113 -313.00164 0 1327700 -313.00164 -313.00164 -0.20602131 -0.29971492 -0.54087025 0.22252125 -313.00164 0 1327800 -313.00164 -313.00164 -0.070938484 -0.077768107 -0.038002534 -0.097044812 -313.00164 0 1327900 -313.00164 -313.00164 0.00057646355 -0.00022230807 0.0033184498 -0.0013667511 -313.00164 0 Loop time of 10.5265 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.001450858 -313.001636984 -313.001636984 Force two-norm initial, final = 0.253488 4.3887e-06 Force max component initial, final = 0.170274 4.02667e-06 Final line search alpha, max atom move = 1 4.02667e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5915 | 9.5915 | 9.5915 | 0.0 | 91.12 Neigh | 0.097042 | 0.097042 | 0.097042 | 0.0 | 0.92 Comm | 0.23802 | 0.23802 | 0.23802 | 0.0 | 2.26 Output | 0.020596 | 0.020596 | 0.020596 | 0.0 | 0.20 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.01 Other | | 0.578 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 1327900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327900 -312.95315 -312.95315 75.074848 -181.03239 104.02095 302.23598 -312.95315 0 1328000 -312.95406 -312.95406 -8.1574878 -5.3732564 -9.5143938 -9.5848131 -312.95406 0 1328100 -312.95408 -312.95408 2.1662976 -4.9909811 0.33611589 11.153758 -312.95408 0 1328200 -312.95408 -312.95408 -2.0060275 -5.7138485 0.079664858 -0.38389872 -312.95408 0 1328300 -312.95408 -312.95408 -0.013744441 -0.37517464 -0.27732564 0.61126695 -312.95408 0 1328400 -312.95408 -312.95408 -0.16574051 0.15843608 -0.064723582 -0.59093402 -312.95408 0 1328500 -312.95408 -312.95408 0.23746272 0.16425334 0.23324957 0.31488524 -312.95408 0 1328600 -312.95408 -312.95408 -0.04906484 -0.1099411 -0.076717416 0.039463993 -312.95408 0 1328700 -312.95408 -312.95408 0.0020058467 0.0022537542 0.0021026735 0.0016611125 -312.95408 0 1328798 -312.95408 -312.95408 -3.5912963e-07 -1.2738958e-06 6.3583826e-07 -4.3933135e-07 -312.95408 0 Loop time of 15.0249 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.953148966 -312.954081488 -312.954081488 Force two-norm initial, final = 0.458298 2.4852e-09 Force max component initial, final = 0.366771 1.54647e-09 Final line search alpha, max atom move = 1 1.54647e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.397 | 13.397 | 13.397 | 0.0 | 89.16 Neigh | 0.44954 | 0.44954 | 0.44954 | 0.0 | 2.99 Comm | 0.34441 | 0.34441 | 0.34441 | 0.0 | 2.29 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0017929 | 0.0017929 | 0.0017929 | 0.0 | 0.01 Other | | 0.8322 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1328798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328798 -312.88727 -312.88727 124.21752 -199.98814 121.78186 450.85886 -312.88727 0 1328800 -312.88742 -312.88742 37.062231 91.474571 54.098531 -34.38641 -312.88742 0 1328900 -312.88879 -312.88879 -3.7268086 -9.0584978 -9.9719754 7.8500475 -312.88879 0 1329000 -312.8888 -312.8888 -1.1239314 -1.6715566 -1.6005722 -0.099665555 -312.8888 0 1329100 -312.8888 -312.8888 0.3316127 0.39391379 0.30788692 0.29303739 -312.8888 0 1329200 -312.8888 -312.8888 0.1752919 0.20836815 0.23748228 0.080025272 -312.8888 0 1329300 -312.8888 -312.8888 -0.18338699 0.14207611 -0.07278868 -0.6194484 -312.8888 0 1329400 -312.8888 -312.8888 0.18057155 0.12180365 0.22995688 0.18995411 -312.8888 0 1329500 -312.8888 -312.8888 -0.085563539 -0.073008049 -0.10119841 -0.082484157 -312.8888 0 1329600 -312.8888 -312.8888 0.021267541 0.02057036 0.029151559 0.014080704 -312.8888 0 1329700 -312.8888 -312.8888 -0.00014104724 0.00017831576 0.00032191433 -0.0009233718 -312.8888 0 1329800 -312.8888 -312.8888 -0.00031561303 -0.00023914091 -0.0003798835 -0.0003278147 -312.8888 0 1329900 -312.8888 -312.8888 4.6809041e-07 2.8858946e-06 1.8358706e-05 -1.9840329e-05 -312.8888 0 1329902 -312.8888 -312.8888 3.0271186e-05 3.5252379e-05 2.6225005e-05 2.9336172e-05 -312.8888 0 Loop time of 18.3939 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.887271177 -312.888801846 -312.888801846 Force two-norm initial, final = 0.634806 6.42834e-08 Force max component initial, final = 0.547217 4.28037e-08 Final line search alpha, max atom move = 1 4.28037e-08 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.596 | 16.596 | 16.596 | 0.0 | 90.22 Neigh | 0.2903 | 0.2903 | 0.2903 | 0.0 | 1.58 Comm | 0.34268 | 0.34268 | 0.34268 | 0.0 | 1.86 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.042863 | 0.042863 | 0.042863 | 0.0 | 0.23 Other | | 1.122 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 1329902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329902 -312.81052 -312.81052 124.79327 -267.37257 119.33736 522.41503 -312.81052 0 1330000 -312.81278 -312.81278 -1.5986788 -1.5490091 3.1923992 -6.4394266 -312.81278 0 1330100 -312.81281 -312.81281 0.81366805 0.68745251 0.36576181 1.3877898 -312.81281 0 1330200 -312.81281 -312.81281 -0.80212987 -1.4778791 -0.84150449 -0.087005991 -312.81281 0 1330300 -312.81281 -312.81281 0.22426989 0.20732366 0.29479506 0.17069096 -312.81281 0 1330400 -312.81281 -312.81281 0.036486386 0.0512171 0.026648552 0.031593506 -312.81281 0 1330500 -312.81281 -312.81281 0.018771811 0.025924599 0.01775721 0.012633624 -312.81281 0 1330600 -312.81281 -312.81281 0.0043578161 0.010896506 0.0070692474 -0.0048923054 -312.81281 0 1330700 -312.81281 -312.81281 -2.5091642e-06 -3.0773821e-06 -8.5602586e-07 -3.5940847e-06 -312.81281 0 1330789 -312.81281 -312.81281 3.7387145e-08 -1.868793e-09 8.1973672e-08 3.2056557e-08 -312.81281 0 Loop time of 15.0265 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.810523674 -312.812810996 -312.812810996 Force two-norm initial, final = 0.748262 2.86541e-10 Force max component initial, final = 0.634177 9.95179e-11 Final line search alpha, max atom move = 1 9.95179e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 89.79 Neigh | 0.5481 | 0.5481 | 0.5481 | 0.0 | 3.65 Comm | 0.2701 | 0.2701 | 0.2701 | 0.0 | 1.80 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.01 Other | | 0.7134 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1330789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330789 -312.86471 -312.86471 -76.86645 9.2943211 127.36842 -367.26209 -312.86471 0 1330800 -312.8654 -312.8654 7.9604593 0.27410802 -20.661623 44.268893 -312.8654 0 1330900 -312.86571 -312.86571 1.0574619 4.0657552 2.9354482 -3.8288176 -312.86571 0 1331000 -312.86572 -312.86572 2.2114951 3.8085217 0.28999064 2.5359728 -312.86572 0 1331100 -312.86572 -312.86572 1.4911738 2.495452 4.776232 -2.7981626 -312.86572 0 1331200 -312.86572 -312.86572 0.044722302 0.077529973 0.063992693 -0.0073557603 -312.86572 0 1331300 -312.86572 -312.86572 0.0012861099 -0.0032797687 0.0068681081 0.00026999032 -312.86572 0 1331400 -312.86572 -312.86572 0.00017156717 0.0016842993 0.00012670675 -0.0012963046 -312.86572 0 1331449 -312.86572 -312.86572 -0.00017987236 -0.0003556514 -0.00012157377 -6.2391905e-05 -312.86572 0 Loop time of 11.4219 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.864713052 -312.865723096 -312.865723096 Force two-norm initial, final = 0.48717 4.88609e-07 Force max component initial, final = 0.445936 4.31788e-07 Final line search alpha, max atom move = 1 4.31788e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9133 | 9.9133 | 9.9133 | 0.0 | 86.79 Neigh | 0.5393 | 0.5393 | 0.5393 | 0.0 | 4.72 Comm | 0.28174 | 0.28174 | 0.28174 | 0.0 | 2.47 Output | 0.020537 | 0.020537 | 0.020537 | 0.0 | 0.18 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.01 Other | | 0.6656 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1331449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331449 -312.79067 -312.79067 79.711755 -328.27809 164.59077 402.82259 -312.79067 0 1331500 -312.79233 -312.79233 1.8126536 7.1829433 6.3213834 -8.066366 -312.79233 0 1331600 -312.7924 -312.7924 -0.19795581 -0.096417573 -0.47487708 -0.022572784 -312.7924 0 1331700 -312.7924 -312.7924 0.29883619 0.82741686 -0.24932399 0.3184157 -312.7924 0 1331800 -312.7924 -312.7924 -0.1241791 -0.020221481 -0.27232 -0.079995808 -312.7924 0 1331900 -312.7924 -312.7924 -3.7157882e-06 -0.0057545458 0.003314951 0.0024284475 -312.7924 0 1332000 -312.7924 -312.7924 -0.0036728532 -0.0052635832 -0.0029392748 -0.0028157016 -312.7924 0 1332100 -312.7924 -312.7924 0.0003288343 -0.00057958555 -2.4097097e-07 0.0015663294 -312.7924 0 1332200 -312.7924 -312.7924 -6.9218647e-07 -1.4367076e-06 1.744573e-07 -8.1430912e-07 -312.7924 0 1332300 -312.7924 -312.7924 7.29955e-09 3.3745674e-11 1.1963467e-08 9.901437e-09 -312.7924 0 1332324 -312.7924 -312.7924 2.0093763e-09 7.1508462e-09 7.6395279e-09 -8.7622452e-09 -312.7924 0 Loop time of 14.5699 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.790674672 -312.792398355 -312.792398355 Force two-norm initial, final = 0.682641 2.29715e-11 Force max component initial, final = 0.489057 1.06367e-11 Final line search alpha, max atom move = 1 1.06367e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.142 | 13.142 | 13.142 | 0.0 | 90.20 Neigh | 0.31496 | 0.31496 | 0.31496 | 0.0 | 2.16 Comm | 0.37125 | 0.37125 | 0.37125 | 0.0 | 2.55 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.01 Other | | 0.7394 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332324 -312.71724 -312.71724 80.253425 -319.65134 93.087027 467.32459 -312.71724 0 1332400 -312.71899 -312.71899 -2.8689345 -1.6216121 -3.0538846 -3.9313067 -312.71899 0 1332500 -312.71902 -312.71902 1.819531 2.5647506 1.7940444 1.0997981 -312.71902 0 1332600 -312.71902 -312.71902 0.019103684 0.1834066 0.23007763 -0.35617318 -312.71902 0 1332700 -312.71902 -312.71902 -0.014927091 -0.13111205 0.11666168 -0.030330905 -312.71902 0 1332800 -312.71902 -312.71902 -0.00012511279 -0.00017547082 -9.3593766e-05 -0.00010627378 -312.71902 0 1332900 -312.71902 -312.71902 -1.8241755e-05 -2.219106e-05 -1.0673524e-05 -2.1860682e-05 -312.71902 0 1333000 -312.71902 -312.71902 -3.3743523e-09 1.5400973e-08 1.4840769e-08 -4.0364799e-08 -312.71902 0 1333100 -312.71902 -312.71902 1.4070121e-09 3.4595431e-10 3.5043591e-09 3.7072285e-10 -312.71902 0 1333115 -312.71902 -312.71902 -7.8990969e-09 -1.7958744e-08 -2.4614569e-09 -3.2770897e-09 -312.71902 0 Loop time of 13.33 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 = -312.717241591 -312.719018051 -312.719018051 Force two-norm initial, final = 0.717098 2.46137e-11 Force max component initial, final = 0.567446 2.1815e-11 Final line search alpha, max atom move = 1 2.1815e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.854 | 11.854 | 11.854 | 0.0 | 88.93 Neigh | 0.40451 | 0.40451 | 0.40451 | 0.0 | 3.03 Comm | 0.28626 | 0.28626 | 0.28626 | 0.0 | 2.15 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Other | | 0.7833 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333115 -312.64951 -312.64951 140.76294 -216.06851 84.895791 553.46154 -312.64951 0 1333200 -312.65146 -312.65146 1.6122712 -2.2007858 6.0254058 1.0121936 -312.65146 0 1333300 -312.65147 -312.65147 0.19721458 0.4902548 -0.17323805 0.27462699 -312.65147 0 1333400 -312.65147 -312.65147 -0.20259863 0.55580053 0.063007901 -1.2266043 -312.65147 0 1333500 -312.65148 -312.65148 -0.017685664 0.75318288 -0.48941766 -0.31682221 -312.65148 0 1333600 -312.65148 -312.65148 -0.10518168 -0.26391404 -0.0098025982 -0.041828392 -312.65148 0 1333700 -312.65148 -312.65148 -0.094510782 -0.050822847 -0.13217733 -0.10053216 -312.65148 0 1333800 -312.65148 -312.65148 0.013020896 0.081868397 -0.11861828 0.075812568 -312.65148 0 1333900 -312.65148 -312.65148 0.00066574964 0.016042574 -0.0037855637 -0.010259762 -312.65148 0 1333971 -312.65148 -312.65148 -0.00016323229 -0.00064596038 -0.0010630848 0.0012193484 -312.65148 0 Loop time of 14.4837 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.649506399 -312.651475489 -312.651475489 Force two-norm initial, final = 0.746958 2.1306e-06 Force max component initial, final = 0.672121 1.48064e-06 Final line search alpha, max atom move = 1 1.48064e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.892 | 12.892 | 12.892 | 0.0 | 89.01 Neigh | 0.43513 | 0.43513 | 0.43513 | 0.0 | 3.00 Comm | 0.20767 | 0.20767 | 0.20767 | 0.0 | 1.43 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.038379 | 0.038379 | 0.038379 | 0.0 | 0.26 Other | | 0.9102 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 59 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 : 1333971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333971 -312.59329 -312.59329 31.878526 -287.72534 61.026585 322.33433 -312.59329 0 1334000 -312.59425 -312.59425 -0.69863795 2.7207185 4.4714233 -9.2880557 -312.59425 0 1334100 -312.59434 -312.59434 1.1204462 2.4868452 2.2842381 -1.4097446 -312.59434 0 1334200 -312.59435 -312.59435 0.18039328 -0.11705348 -1.5918035 2.2500368 -312.59435 0 1334300 -312.59435 -312.59435 1.4069123 1.5599985 0.66950544 1.9912331 -312.59435 0 1334400 -312.59435 -312.59435 -0.059048079 -0.0065008126 -0.028814077 -0.14182935 -312.59435 0 1334500 -312.59435 -312.59435 -0.08211337 -0.13794094 -0.054185716 -0.054213456 -312.59435 0 1334600 -312.59435 -312.59435 -0.02831837 -0.017963237 -0.036614959 -0.030376913 -312.59435 0 1334700 -312.59435 -312.59435 -0.011120743 -0.018584272 -0.0048014245 -0.0099765338 -312.59435 0 1334800 -312.59435 -312.59435 -4.3591471e-05 -0.00014822645 0.00017274716 -0.00015529512 -312.59435 0 1334878 -312.59435 -312.59435 -5.2160189e-06 1.6228377e-05 -6.9403385e-05 3.7526952e-05 -312.59435 0 Loop time of 15.1316 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.593294268 -312.594349382 -312.594349382 Force two-norm initial, final = 0.546124 9.89877e-08 Force max component initial, final = 0.391537 8.4303e-08 Final line search alpha, max atom move = 1 8.4303e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.712 | 13.712 | 13.712 | 0.0 | 90.62 Neigh | 0.21401 | 0.21401 | 0.21401 | 0.0 | 1.41 Comm | 0.24579 | 0.24579 | 0.24579 | 0.0 | 1.62 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.018173 | 0.018173 | 0.018173 | 0.0 | 0.12 Other | | 0.9413 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 1334878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334878 -312.55025 -312.55025 53.712242 -204.358 36.109033 329.38569 -312.55025 0 1334900 -312.55089 -312.55089 -53.057978 -48.530188 -25.711351 -84.932394 -312.55089 0 1335000 -312.55097 -312.55097 -1.0615289 -1.4437866 0.18003208 -1.9208321 -312.55097 0 1335100 -312.55097 -312.55097 0.67358405 1.3841873 1.4348377 -0.79827293 -312.55097 0 1335200 -312.55097 -312.55097 -1.2109629 -0.95314729 -1.2349556 -1.4447857 -312.55097 0 1335300 -312.55097 -312.55097 -0.037596933 0.048941744 -0.11212563 -0.049606915 -312.55097 0 1335381 -312.55097 -312.55097 0.0083213715 0.010030763 -0.00031295173 0.015246303 -312.55097 0 Loop time of 8.52662 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.550253008 -312.550972516 -312.550972516 Force two-norm initial, final = 0.484863 2.22698e-05 Force max component initial, final = 0.400134 1.85191e-05 Final line search alpha, max atom move = 1 1.85191e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6475 | 7.6475 | 7.6475 | 0.0 | 89.69 Neigh | 0.21658 | 0.21658 | 0.21658 | 0.0 | 2.54 Comm | 0.16834 | 0.16834 | 0.16834 | 0.0 | 1.97 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.01 Other | | 0.4931 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 52 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 : 1335381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335381 -312.52206 -312.52206 7.8900443 -180.51062 42.805723 161.37503 -312.52206 0 1335400 -312.5223 -312.5223 -7.4165924 -12.421558 -40.383565 30.555346 -312.5223 0 1335500 -312.52232 -312.52232 0.69366531 0.42636646 2.417285 -0.76265556 -312.52232 0 1335600 -312.52232 -312.52232 0.21401735 0.022699478 0.19099206 0.4283605 -312.52232 0 1335700 -312.52232 -312.52232 0.010293501 -0.062518367 -0.056706271 0.15010514 -312.52232 0 1335800 -312.52232 -312.52232 0.001295186 0.0011184622 0.0013876019 0.0013794938 -312.52232 0 1335900 -312.52232 -312.52232 7.163863e-06 0.00013292966 7.8831131e-05 -0.00019026921 -312.52232 0 1335938 -312.52232 -312.52232 4.0283307e-07 -4.6283941e-06 4.8027123e-06 1.034181e-06 -312.52232 0 Loop time of 9.34098 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.52206053 -312.52231951 -312.52231951 Force two-norm initial, final = 0.306338 8.2869e-09 Force max component initial, final = 0.219302 5.83455e-09 Final line search alpha, max atom move = 1 5.83455e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4895 | 8.4895 | 8.4895 | 0.0 | 90.88 Neigh | 0.14463 | 0.14463 | 0.14463 | 0.0 | 1.55 Comm | 0.1822 | 0.1822 | 0.1822 | 0.0 | 1.95 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.01 Other | | 0.5233 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335938 -312.5094 -312.5094 41.834246 10.459263 20.018219 95.025255 -312.5094 0 1336000 -312.50948 -312.50948 0.3320275 0.18987841 -1.1162847 1.9224888 -312.50948 0 1336100 -312.50948 -312.50948 -0.020243185 -0.070058661 -0.082015502 0.091344609 -312.50948 0 1336164 -312.50948 -312.50948 -0.047937882 -0.029306081 -0.040993617 -0.073513949 -312.50948 0 Loop time of 3.88273 on 1 procs for 226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.509404713 -312.509484394 -312.509484394 Force two-norm initial, final = 0.124319 0.000112764 Force max component initial, final = 0.115448 8.93151e-05 Final line search alpha, max atom move = 1 8.93151e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4564 | 3.4564 | 3.4564 | 0.0 | 89.02 Neigh | 0.11827 | 0.11827 | 0.11827 | 0.0 | 3.05 Comm | 0.075215 | 0.075215 | 0.075215 | 0.0 | 1.94 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.01 Other | | 0.2323 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1336164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336164 -312.51301 -312.51301 -18.974056 -25.207262 -4.7288338 -26.986072 -312.51301 0 1336200 -312.51303 -312.51303 -4.8459603 -6.8804555 -5.2746415 -2.3827839 -312.51303 0 1336300 -312.51303 -312.51303 0.36076636 0.331204 -0.0098689395 0.76096403 -312.51303 0 1336400 -312.51303 -312.51303 0.22107541 0.24861835 0.52560841 -0.11100053 -312.51303 0 1336500 -312.51303 -312.51303 0.21307274 0.25927785 0.15002962 0.22991076 -312.51303 0 1336600 -312.51303 -312.51303 0.22415283 0.19673632 0.4974343 -0.021712123 -312.51303 0 1336700 -312.51303 -312.51303 0.0052979922 0.0057828933 0.0023072552 0.007803828 -312.51303 0 1336800 -312.51303 -312.51303 -1.2921786e-06 1.5870773e-05 -0.00013717552 0.00011742821 -312.51303 0 1336900 -312.51303 -312.51303 1.237155e-07 1.2411159e-07 1.2279791e-07 1.2423701e-07 -312.51303 0 1336964 -312.51303 -312.51303 6.8306567e-08 5.8824364e-08 9.5494903e-08 5.0600435e-08 -312.51303 0 Loop time of 13.0489 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.513013635 -312.513026403 -312.513026403 Force two-norm initial, final = 0.0473767 1.51581e-10 Force max component initial, final = 0.032788 1.16022e-10 Final line search alpha, max atom move = 1 1.16022e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.102 | 12.102 | 12.102 | 0.0 | 92.75 Neigh | 0.024133 | 0.024133 | 0.024133 | 0.0 | 0.18 Comm | 0.15657 | 0.15657 | 0.15657 | 0.0 | 1.20 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.042322 | 0.042322 | 0.042322 | 0.0 | 0.32 Other | | 0.7232 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336964 -312.5337 -312.5337 -68.073013 0.37238145 -35.876497 -168.71492 -312.5337 0 1337000 -312.53387 -312.53387 -6.8950892 4.2237896 -7.4526282 -17.456429 -312.53387 0 1337100 -312.53389 -312.53389 2.7666167 1.270331 3.1412031 3.8883161 -312.53389 0 1337200 -312.53389 -312.53389 -0.16129167 2.4782046 -1.2329031 -1.7291765 -312.53389 0 1337300 -312.53389 -312.53389 0.23733575 0.37573428 0.66417913 -0.32790617 -312.53389 0 1337400 -312.53389 -312.53389 0.11611486 0.3605809 0.032105365 -0.044341673 -312.53389 0 1337500 -312.53389 -312.53389 -0.014387046 -0.025206386 0.028661836 -0.046616589 -312.53389 0 1337600 -312.53389 -312.53389 -0.0018987061 -0.0025506317 -0.0020941246 -0.001051362 -312.53389 0 1337700 -312.53389 -312.53389 -3.4620423e-05 -4.2240279e-05 -2.0842774e-05 -4.0778215e-05 -312.53389 0 1337800 -312.53389 -312.53389 -3.7514161e-09 7.0133761e-08 2.3011119e-09 -8.3689121e-08 -312.53389 0 1337825 -312.53389 -312.53389 5.428574e-08 5.2320291e-08 3.0261772e-08 8.0275158e-08 -312.53389 0 Loop time of 14.2075 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.53370337 -312.53388823 -312.53388823 Force two-norm initial, final = 0.215463 1.30544e-10 Force max component initial, final = 0.204983 9.75302e-11 Final line search alpha, max atom move = 1 9.75302e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.947 | 12.947 | 12.947 | 0.0 | 91.13 Neigh | 0.16804 | 0.16804 | 0.16804 | 0.0 | 1.18 Comm | 0.32024 | 0.32024 | 0.32024 | 0.0 | 2.25 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.038345 | 0.038345 | 0.038345 | 0.0 | 0.27 Other | | 0.7332 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 1337825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337825 -312.57041 -312.57041 -74.778291 103.2683 -59.199063 -268.40411 -312.57041 0 1337900 -312.57087 -312.57087 -1.1342376 0.27795971 10.179743 -13.860415 -312.57087 0 1338000 -312.57089 -312.57089 -1.7210507 0.58370551 -3.5694997 -2.1773579 -312.57089 0 1338100 -312.57089 -312.57089 0.54330268 0.41452849 1.1107541 0.10462547 -312.57089 0 1338200 -312.57089 -312.57089 0.011393824 -0.037951347 0.05863394 0.01349888 -312.57089 0 1338239 -312.57089 -312.57089 -0.0033164527 -0.0030042481 -0.0025380875 -0.0044070225 -312.57089 0 Loop time of 7.24508 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.570414256 -312.570891111 -312.570891111 Force two-norm initial, final = 0.366328 1.02084e-05 Force max component initial, final = 0.326069 5.35402e-06 Final line search alpha, max atom move = 1 5.35402e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1908 | 6.1908 | 6.1908 | 0.0 | 85.45 Neigh | 0.50201 | 0.50201 | 0.50201 | 0.0 | 6.93 Comm | 0.16607 | 0.16607 | 0.16607 | 0.0 | 2.29 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.01 Other | | 0.3853 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338239 -312.62074 -312.62074 -63.89577 208.95402 -73.963803 -326.67753 -312.62074 0 1338300 -312.62153 -312.62153 12.388007 9.6307515 22.279777 5.2534917 -312.62153 0 1338400 -312.62155 -312.62155 -2.5643178 -1.8144759 -2.2356619 -3.6428157 -312.62155 0 1338500 -312.62155 -312.62155 0.30677374 0.39857082 0.19720857 0.32454182 -312.62155 0 1338600 -312.62155 -312.62155 0.0012320575 0.032016181 0.01854592 -0.046865929 -312.62155 0 1338700 -312.62155 -312.62155 -0.00012439887 0.00022107401 -0.00045238808 -0.00014188253 -312.62155 0 1338733 -312.62155 -312.62155 -3.9628884e-08 2.8115471e-06 -3.5899702e-06 6.5953644e-07 -312.62155 0 Loop time of 8.47386 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.62073557 -312.621553165 -312.621553165 Force two-norm initial, final = 0.492532 3.02061e-08 Force max component initial, final = 0.396816 5.6954e-09 Final line search alpha, max atom move = 1 5.6954e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5383 | 7.5383 | 7.5383 | 0.0 | 88.96 Neigh | 0.29432 | 0.29432 | 0.29432 | 0.0 | 3.47 Comm | 0.14832 | 0.14832 | 0.14832 | 0.0 | 1.75 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.021373 | 0.021373 | 0.021373 | 0.0 | 0.25 Other | | 0.4714 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338733 -312.68245 -312.68245 -104.05026 194.04572 -100.57252 -405.62397 -312.68245 0 1338800 -312.68367 -312.68367 -2.3348734 -3.6256601 -1.4584322 -1.9205281 -312.68367 0 1338900 -312.68372 -312.68372 -0.32263113 -2.5624366 -3.1616508 4.7561939 -312.68372 0 1339000 -312.68372 -312.68372 -0.7355383 -0.70381287 -0.73611306 -0.76668896 -312.68372 0 1339100 -312.68372 -312.68372 0.15935756 -0.20959922 0.37900293 0.30866897 -312.68372 0 1339199 -312.68372 -312.68372 0.00072425515 -0.0043089683 -0.0030314953 0.009513229 -312.68372 0 Loop time of 7.99389 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.682446383 -312.683723787 -312.683723787 Force two-norm initial, final = 0.577085 1.44384e-05 Force max component initial, final = 0.49266 1.15553e-05 Final line search alpha, max atom move = 1 1.15553e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.105 | 7.105 | 7.105 | 0.0 | 88.88 Neigh | 0.33262 | 0.33262 | 0.33262 | 0.0 | 4.16 Comm | 0.1421 | 0.1421 | 0.1421 | 0.0 | 1.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.041626 | 0.041626 | 0.041626 | 0.0 | 0.52 Other | | 0.3724 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 1339199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339199 -312.75224 -312.75224 -72.474975 317.64124 -94.679904 -440.38626 -312.75224 0 1339200 -312.7524 -312.7524 62.647574 84.462369 4.7688707 98.711482 -312.7524 0 1339300 -312.75381 -312.75381 3.8071868 -1.1351153 10.979211 1.5774642 -312.75381 0 1339400 -312.75381 -312.75381 0.76759508 0.81604384 1.0128516 0.47388983 -312.75381 0 1339500 -312.75382 -312.75382 1.0139903 1.5820976 -0.58387725 2.0437505 -312.75382 0 1339600 -312.75382 -312.75382 0.10747627 0.42151795 -0.20764774 0.10855861 -312.75382 0 1339653 -312.75382 -312.75382 -0.011724858 -0.0052619799 0.017670714 -0.047583308 -312.75382 0 Loop time of 7.97519 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.752242858 -312.753815711 -312.753815711 Force two-norm initial, final = 0.686918 8.26103e-05 Force max component initial, final = 0.534795 5.77928e-05 Final line search alpha, max atom move = 1 5.77928e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9602 | 6.9602 | 6.9602 | 0.0 | 87.27 Neigh | 0.39688 | 0.39688 | 0.39688 | 0.0 | 4.98 Comm | 0.20096 | 0.20096 | 0.20096 | 0.0 | 2.52 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.01 Other | | 0.4161 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 90 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 : 1339653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339653 -312.82551 -312.82551 -102.53914 305.02364 -124.8236 -487.81745 -312.82551 0 1339700 -312.82727 -312.82727 34.805147 6.4867877 63.779812 34.148841 -312.82727 0 1339800 -312.82738 -312.82738 4.1744942 2.9747786 2.3145366 7.2341673 -312.82738 0 1339900 -312.82738 -312.82738 1.1506749 -0.0016812693 1.383722 2.0699839 -312.82738 0 1340000 -312.82738 -312.82738 0.26542544 -0.76357416 -0.23074765 1.7905981 -312.82738 0 1340100 -312.82738 -312.82738 0.32326044 0.24847253 0.51247222 0.20883658 -312.82738 0 1340200 -312.82738 -312.82738 0.0013529149 0.0023839207 -0.0054542141 0.007129038 -312.82738 0 1340298 -312.82738 -312.82738 0.0011443664 0.0012479635 0.002334809 -0.00014967329 -312.82738 0 Loop time of 11.0699 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.825509616 -312.827380149 -312.827380149 Force two-norm initial, final = 0.733566 3.26968e-06 Force max component initial, final = 0.592323 2.83496e-06 Final line search alpha, max atom move = 1 2.83496e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.807 | 9.807 | 9.807 | 0.0 | 88.59 Neigh | 0.40782 | 0.40782 | 0.40782 | 0.0 | 3.68 Comm | 0.24785 | 0.24785 | 0.24785 | 0.0 | 2.24 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.01 Other | | 0.6057 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 1340298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340298 -312.89704 -312.89704 -112.74876 286.49063 -149.65217 -475.08473 -312.89704 0 1340300 -312.89724 -312.89724 -67.874512 -115.45031 -74.01342 -14.159809 -312.89724 0 1340400 -312.89884 -312.89884 -13.031407 -10.201481 -17.011839 -11.8809 -312.89884 0 1340500 -312.89886 -312.89886 -0.2942083 -0.19271348 -0.67633419 -0.013577236 -312.89886 0 1340600 -312.89886 -312.89886 0.88076304 0.88258755 1.7234642 0.036237398 -312.89886 0 1340700 -312.89886 -312.89886 -0.0016131947 0.011260909 -0.017072039 0.00097154598 -312.89886 0 1340800 -312.89886 -312.89886 -0.00016356261 -0.0001428427 -6.0840214e-06 -0.0003417611 -312.89886 0 1340900 -312.89886 -312.89886 -9.073548e-06 3.3703306e-05 -3.5909518e-05 -2.5014432e-05 -312.89886 0 1340989 -312.89886 -312.89886 5.1983338e-06 7.0358255e-06 5.3488186e-06 3.2103573e-06 -312.89886 0 Loop time of 11.5919 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.897044079 -312.898859746 -312.898859746 Force two-norm initial, final = 0.716039 1.14279e-08 Force max component initial, final = 0.57677 8.53781e-09 Final line search alpha, max atom move = 1 8.53781e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.255 | 10.255 | 10.255 | 0.0 | 88.47 Neigh | 0.3284 | 0.3284 | 0.3284 | 0.0 | 2.83 Comm | 0.22349 | 0.22349 | 0.22349 | 0.0 | 1.93 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.7831 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 Neighbor list builds = 63 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 : 1340989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340989 -312.96003 -312.96003 -87.962055 272.16151 -144.01725 -392.03042 -312.96003 0 1341000 -312.96111 -312.96111 -11.647931 -62.768287 26.168061 1.6564333 -312.96111 0 1341100 -312.96137 -312.96137 4.1300434 2.628389 3.1689565 6.5927847 -312.96137 0 1341200 -312.96138 -312.96138 -0.9665385 -2.1994724 0.31842131 -1.0185644 -312.96138 0 1341300 -312.96138 -312.96138 -1.9581755 -1.4933396 -3.4021623 -0.9790245 -312.96138 0 1341400 -312.96138 -312.96138 0.039832144 -0.10600301 0.15622376 0.069275682 -312.96138 0 1341500 -312.96138 -312.96138 0.088874996 0.17928643 -0.050684749 0.1380233 -312.96138 0 1341600 -312.96138 -312.96138 -0.073491144 0.030777221 -0.180987 -0.070263652 -312.96138 0 1341700 -312.96138 -312.96138 0.0070993135 0.0076715258 0.0051151258 0.0085112889 -312.96138 0 1341800 -312.96138 -312.96138 0.00092793494 0.0013819076 0.0015234378 -0.00012154055 -312.96138 0 1341879 -312.96138 -312.96138 -0.0002528051 -0.00040409518 -8.1127852e-05 -0.00027319227 -312.96138 0 Loop time of 15.0712 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.960026291 -312.961377862 -312.961377862 Force two-norm initial, final = 0.621353 6.00914e-07 Force max component initial, final = 0.475859 4.90299e-07 Final line search alpha, max atom move = 1 4.90299e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.588 | 13.588 | 13.588 | 0.0 | 90.16 Neigh | 0.3122 | 0.3122 | 0.3122 | 0.0 | 2.07 Comm | 0.34792 | 0.34792 | 0.34792 | 0.0 | 2.31 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.14 Modify | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 0.01 Other | | 0.8008 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 1341879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341879 -313.00827 -313.00827 -84.153465 240.49725 -124.73561 -368.22204 -313.00827 0 1341900 -313.00901 -313.00901 -13.112187 6.9271614 -40.336336 -5.9273863 -313.00901 0 1342000 -313.00917 -313.00917 9.1028858 18.14304 4.693605 4.4720123 -313.00917 0 1342100 -313.00919 -313.00919 -2.1389938 1.7371846 -4.5520979 -3.6020682 -313.00919 0 1342200 -313.00919 -313.00919 -0.080577395 -1.2836632 1.9658991 -0.92396808 -313.00919 0 1342300 -313.00919 -313.00919 0.070707377 0.087659639 0.10873539 0.015727106 -313.00919 0 1342400 -313.00919 -313.00919 -0.012398735 -0.024096577 -0.01874231 0.0056426815 -313.00919 0 1342422 -313.00919 -313.00919 -0.0096468104 -0.015774753 -0.010058653 -0.0031070247 -313.00919 0 Loop time of 9.62626 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.008266077 -313.00919386 -313.00919386 Force two-norm initial, final = 0.565522 2.4411e-05 Force max component initial, final = 0.446901 1.9138e-05 Final line search alpha, max atom move = 1 1.9138e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1822 | 8.1822 | 8.1822 | 0.0 | 85.00 Neigh | 0.53151 | 0.53151 | 0.53151 | 0.0 | 5.52 Comm | 0.29299 | 0.29299 | 0.29299 | 0.0 | 3.04 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.01 Other | | 0.6182 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 113 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 : 1342422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342422 -313.03513 -313.03513 -45.061462 201.76894 -105.25635 -231.69697 -313.03513 0 1342500 -313.03549 -313.03549 1.3050738 1.798607 0.45155596 1.6650583 -313.03549 0 1342600 -313.03549 -313.03549 -0.86954001 0.14316987 -2.585493 -0.16629694 -313.03549 0 1342700 -313.0355 -313.0355 -0.85774374 0.65905695 -1.6983971 -1.5338911 -313.0355 0 1342800 -313.0355 -313.0355 0.86947935 1.0322665 1.1884105 0.38776099 -313.0355 0 1342900 -313.0355 -313.0355 -0.0033334174 -0.0078232683 0.010246596 -0.01242358 -313.0355 0 1343000 -313.0355 -313.0355 -0.003817902 0.0051387581 -0.0064942281 -0.010098236 -313.0355 0 1343100 -313.0355 -313.0355 -1.5285759e-05 -1.2564688e-05 -1.3397419e-05 -1.9895169e-05 -313.0355 0 1343148 -313.0355 -313.0355 -1.4641861e-07 -1.4931518e-07 -1.1880796e-07 -1.7113267e-07 -313.0355 0 Loop time of 12.2092 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.035131259 -313.035496908 -313.035496908 Force two-norm initial, final = 0.39898 3.59316e-09 Force max component initial, final = 0.281171 7.39019e-10 Final line search alpha, max atom move = 1 7.39019e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 90.11 Neigh | 0.26911 | 0.26911 | 0.26911 | 0.0 | 2.20 Comm | 0.13492 | 0.13492 | 0.13492 | 0.0 | 1.11 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.18 Other | | 0.7814 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 1343148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343148 -313.03549 -313.03549 0.067056698 102.80559 -101.3838 -1.2206235 -313.03549 0 1343200 -313.03552 -313.03552 1.0611932 -1.5792116 2.47248 2.2903111 -313.03552 0 1343300 -313.03552 -313.03552 0.76113322 -1.3112168 -1.7068243 5.3014408 -313.03552 0 1343400 -313.03552 -313.03552 -0.0010975513 -0.07245582 0.086514323 -0.017351157 -313.03552 0 1343500 -313.03552 -313.03552 -0.025487362 0.026711094 0.0087994061 -0.11197259 -313.03552 0 1343600 -313.03552 -313.03552 -2.6892434e-06 -1.0072449e-05 -9.6632843e-06 1.1668004e-05 -313.03552 0 1343700 -313.03552 -313.03552 -2.323665e-08 -9.1509386e-08 4.3202337e-08 -2.1402902e-08 -313.03552 0 1343800 -313.03552 -313.03552 2.9495459e-09 6.8032474e-09 -4.5621635e-10 2.5016067e-09 -313.03552 0 1343845 -313.03552 -313.03552 -7.8159785e-09 4.6018773e-09 -1.6458093e-08 -1.159172e-08 -313.03552 0 Loop time of 11.4476 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.035486724 -313.035519402 -313.035519402 Force two-norm initial, final = 0.176072 2.53119e-11 Force max component initial, final = 0.124749 1.99731e-11 Final line search alpha, max atom move = 1 1.99731e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.614 | 10.614 | 10.614 | 0.0 | 92.71 Neigh | 0.043844 | 0.043844 | 0.043844 | 0.0 | 0.38 Comm | 0.19173 | 0.19173 | 0.19173 | 0.0 | 1.67 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.01 Other | | 0.5968 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343845 -313.00626 -313.00626 36.752836 8.9175709 -76.616728 177.95767 -313.00626 0 1343900 -313.00652 -313.00652 -4.9789791 1.4862489 -9.6465674 -6.7766188 -313.00652 0 1344000 -313.00653 -313.00653 -0.20249602 -0.88754651 -0.47470131 0.75475975 -313.00653 0 1344100 -313.00653 -313.00653 0.28057839 0.11541174 0.21348473 0.51283871 -313.00653 0 1344200 -313.00653 -313.00653 0.054717925 0.046088365 0.063056966 0.055008444 -313.00653 0 1344300 -313.00653 -313.00653 0.0012109507 0.0036493042 0.016504527 -0.016520979 -313.00653 0 1344400 -313.00653 -313.00653 -0.00027169202 6.1511595e-05 -0.00077351715 -0.00010307049 -313.00653 0 1344451 -313.00653 -313.00653 9.2519874e-05 3.8410096e-05 9.4021929e-05 0.0001451276 -313.00653 0 Loop time of 10.1498 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.006255125 -313.006533271 -313.006533271 Force two-norm initial, final = 0.24439 2.92473e-07 Force max component initial, final = 0.215943 1.76094e-07 Final line search alpha, max atom move = 1 1.76094e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2743 | 9.2743 | 9.2743 | 0.0 | 91.37 Neigh | 0.1839 | 0.1839 | 0.1839 | 0.0 | 1.81 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 1.26 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.5627 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 32 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 : 1344451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344451 -312.94936 -312.94936 125.54275 -64.73201 -13.262697 454.62294 -312.94936 0 1344500 -312.95057 -312.95057 -7.0267817 -18.624972 3.0794869 -5.5348601 -312.95057 0 1344600 -312.95066 -312.95066 -3.1210586 -4.5461814 -2.6184468 -2.1985477 -312.95066 0 1344700 -312.95067 -312.95067 -0.5043865 2.026084 -0.9470326 -2.5922109 -312.95067 0 1344800 -312.95067 -312.95067 -0.033007878 0.43905308 -0.20219939 -0.33587733 -312.95067 0 1344900 -312.95067 -312.95067 5.7707936e-05 -7.4395096e-06 0.0008127632 -0.00063219988 -312.95067 0 1345000 -312.95067 -312.95067 3.8625923e-08 -1.0966624e-07 -9.1912149e-08 3.1745616e-07 -312.95067 0 1345100 -312.95067 -312.95067 3.413014e-08 -2.0986812e-07 2.1945788e-07 9.2800661e-08 -312.95067 0 1345149 -312.95067 -312.95067 -7.5294936e-09 -1.9524528e-08 -8.2431482e-10 -2.2396377e-09 -312.95067 0 Loop time of 11.8206 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.94935784 -312.95066834 -312.95066834 Force two-norm initial, final = 0.572891 3.79508e-11 Force max component initial, final = 0.55169 2.37e-11 Final line search alpha, max atom move = 1 2.37e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.443 | 10.443 | 10.443 | 0.0 | 88.34 Neigh | 0.27291 | 0.27291 | 0.27291 | 0.0 | 2.31 Comm | 0.23292 | 0.23292 | 0.23292 | 0.0 | 1.97 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.18 Other | | 0.8503 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345149 -312.87133 -312.87133 139.23098 -105.58515 16.949223 506.32887 -312.87133 0 1345200 -312.87341 -312.87341 -9.7337567 3.1984139 -28.613642 -3.7860425 -312.87341 0 1345300 -312.87355 -312.87355 -1.3536609 -0.91885965 2.5095325 -5.6516554 -312.87355 0 1345400 -312.87355 -312.87355 0.24919033 0.6461513 -0.37040855 0.47182823 -312.87355 0 1345500 -312.87355 -312.87355 -0.0041018086 0.14279526 0.15953841 -0.31463909 -312.87355 0 1345600 -312.87355 -312.87355 -0.078049731 -0.14964633 -0.12212367 0.037620807 -312.87355 0 1345700 -312.87355 -312.87355 -0.033611996 -0.0081608926 -0.11802747 0.025352378 -312.87355 0 1345800 -312.87355 -312.87355 -0.090652298 0.11599404 -0.45580434 0.067853412 -312.87355 0 1345900 -312.87355 -312.87355 9.694014e-06 0.0014501607 -0.0032418055 0.0018207269 -312.87355 0 1345935 -312.87355 -312.87355 -2.2247497e-05 -0.0024629081 0.0045896767 -0.0021935112 -312.87355 0 Loop time of 13.2038 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.871333078 -312.873551396 -312.873551396 Force two-norm initial, final = 0.653338 6.88522e-06 Force max component initial, final = 0.614543 5.57173e-06 Final line search alpha, max atom move = 1 5.57173e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 88.04 Neigh | 0.47249 | 0.47249 | 0.47249 | 0.0 | 3.58 Comm | 0.29024 | 0.29024 | 0.29024 | 0.0 | 2.20 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.01787 | 0.01787 | 0.01787 | 0.0 | 0.14 Other | | 0.7988 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345935 -312.77923 -312.77923 130.456 -203.25671 -30.263787 624.88849 -312.77923 0 1346000 -312.78206 -312.78206 -10.896099 -0.59229199 3.1851777 -35.281183 -312.78206 0 1346100 -312.78211 -312.78211 -0.028107094 0.82141435 0.32931468 -1.2350503 -312.78211 0 1346200 -312.78211 -312.78211 -0.23053586 -0.33903581 -0.56668594 0.21411415 -312.78211 0 1346300 -312.78211 -312.78211 0.1394643 0.14093913 0.13892895 0.1385248 -312.78211 0 1346400 -312.78211 -312.78211 -0.00025479193 -0.00036169357 -0.0001589708 -0.00024371141 -312.78211 0 1346497 -312.78211 -312.78211 7.4860591e-08 -2.1043599e-07 -3.8838022e-07 8.2339798e-07 -312.78211 0 Loop time of 9.56395 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.779228293 -312.782114679 -312.782114679 Force two-norm initial, final = 0.826629 1.93208e-09 Force max component initial, final = 0.758632 9.99444e-10 Final line search alpha, max atom move = 1 9.99444e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4899 | 8.4899 | 8.4899 | 0.0 | 88.77 Neigh | 0.31672 | 0.31672 | 0.31672 | 0.0 | 3.31 Comm | 0.16866 | 0.16866 | 0.16866 | 0.0 | 1.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.01 Other | | 0.5873 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 1346497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346497 -312.67896 -312.67896 142.10898 -248.51222 -15.179195 690.01837 -312.67896 0 1346500 -312.67987 -312.67987 -82.070347 77.953831 -753.40508 429.24021 -312.67987 0 1346600 -312.68235 -312.68235 -2.4768602 -4.9521029 2.6247603 -5.103238 -312.68235 0 1346700 -312.68238 -312.68238 -0.084182818 0.19813527 0.14046945 -0.59115318 -312.68238 0 1346800 -312.68238 -312.68238 0.25686616 -0.15055935 -0.3314115 1.2525693 -312.68238 0 1346900 -312.68238 -312.68238 0.2356962 0.25720156 -0.20520216 0.65508921 -312.68238 0 1347000 -312.68238 -312.68238 0.24952388 0.24861451 0.025044143 0.47491297 -312.68238 0 1347100 -312.68238 -312.68238 -0.0095578707 0.00091031293 0.0081314521 -0.037715377 -312.68238 0 1347200 -312.68238 -312.68238 -0.044168129 -0.10632785 -0.056923032 0.030746495 -312.68238 0 1347234 -312.68238 -312.68238 0.0043705721 0.0071244088 0.015936621 -0.0099493134 -312.68238 0 Loop time of 13.3083 on 1 procs for 737 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 = -312.678958246 -312.682384833 -312.682384833 Force two-norm initial, final = 0.921047 2.71001e-05 Force max component initial, final = 0.837862 1.93544e-05 Final line search alpha, max atom move = 1 1.93544e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.635 | 11.635 | 11.635 | 0.0 | 87.43 Neigh | 0.61974 | 0.61974 | 0.61974 | 0.0 | 4.66 Comm | 0.33481 | 0.33481 | 0.33481 | 0.0 | 2.52 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.017919 | 0.017919 | 0.017919 | 0.0 | 0.13 Other | | 0.7005 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347234 -312.57654 -312.57654 133.80856 -303.76112 18.914552 686.27225 -312.57654 0 1347300 -312.57989 -312.57989 2.0818572 12.126518 -20.460308 14.579362 -312.57989 0 1347400 -312.57998 -312.57998 -2.3251177 -2.5327556 -4.4770619 0.034464589 -312.57998 0 1347500 -312.57998 -312.57998 -1.2479917 -1.1960264 -1.4672848 -1.0806639 -312.57998 0 1347600 -312.57998 -312.57998 0.037593176 0.40916086 -0.27830111 -0.018080213 -312.57998 0 1347700 -312.57998 -312.57998 -0.06680214 -0.15781134 -0.065664683 0.023069603 -312.57998 0 1347800 -312.57998 -312.57998 -0.016334042 -0.014314158 -0.015472138 -0.019215831 -312.57998 0 1347900 -312.57998 -312.57998 0.018182476 0.018847503 0.0218903 0.013809626 -312.57998 0 1348000 -312.57998 -312.57998 -3.0251521e-06 6.0410386e-06 -5.5629744e-06 -9.5535207e-06 -312.57998 0 1348100 -312.57998 -312.57998 4.3526355e-09 -2.0830044e-09 9.4893188e-09 5.6515922e-09 -312.57998 0 1348106 -312.57998 -312.57998 1.7406674e-08 2.3990088e-08 6.5629282e-09 2.1667006e-08 -312.57998 0 Loop time of 15.4719 on 1 procs for 872 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 = -312.5765435 -312.579979705 -312.579979705 Force two-norm initial, final = 0.942423 6.1916e-11 Force max component initial, final = 0.833492 2.91505e-11 Final line search alpha, max atom move = 1 2.91505e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.915 | 13.915 | 13.915 | 0.0 | 89.94 Neigh | 0.40222 | 0.40222 | 0.40222 | 0.0 | 2.60 Comm | 0.28626 | 0.28626 | 0.28626 | 0.0 | 1.85 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.042433 | 0.042433 | 0.042433 | 0.0 | 0.27 Other | | 0.8252 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 71 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 : 1348106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348106 -312.47743 -312.47743 158.48654 -252.21052 27.191318 700.47883 -312.47743 0 1348200 -312.48072 -312.48072 -4.7832165 -5.3329053 -5.2552863 -3.7614579 -312.48072 0 1348300 -312.48076 -312.48076 -1.5589012 -2.7143132 -1.1721752 -0.79021504 -312.48076 0 1348400 -312.48076 -312.48076 -0.84989964 -1.2252559 -0.46169196 -0.86275105 -312.48076 0 1348500 -312.48077 -312.48077 0.25154865 0.14569529 0.2739531 0.33499754 -312.48077 0 1348600 -312.48077 -312.48077 -0.061550285 -0.070158116 -0.028514909 -0.085977831 -312.48077 0 1348700 -312.48077 -312.48077 0.00067333807 0.00059979477 0.0021183487 -0.00069812928 -312.48077 0 1348800 -312.48077 -312.48077 6.6648146e-05 7.1430218e-06 2.3660031e-05 0.00016914138 -312.48077 0 1348900 -312.48077 -312.48077 -1.6475708e-09 2.2721382e-08 -2.1347854e-08 -6.3162412e-09 -312.48077 0 1348902 -312.48077 -312.48077 -1.3766926e-08 -1.8199877e-08 -8.3345735e-09 -1.4766326e-08 -312.48077 0 Loop time of 14.3549 on 1 procs for 796 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 = -312.477432315 -312.480765342 -312.480765342 Force two-norm initial, final = 0.934428 3.32239e-11 Force max component initial, final = 0.850925 2.2119e-11 Final line search alpha, max atom move = 1 2.2119e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.57 | 12.57 | 12.57 | 0.0 | 87.56 Neigh | 0.55673 | 0.55673 | 0.55673 | 0.0 | 3.88 Comm | 0.36618 | 0.36618 | 0.36618 | 0.0 | 2.55 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.01 Other | | 0.8596 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 91 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 : 1348902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348902 -312.38824 -312.38824 213.38897 -198.64936 61.525525 777.29074 -312.38824 0 1349000 -312.39155 -312.39155 1.2614268 0.79343813 0.52587866 2.4649635 -312.39155 0 1349100 -312.39155 -312.39155 -2.132515 -0.40904181 -2.4391884 -3.5493148 -312.39155 0 1349200 -312.39155 -312.39155 0.21509978 0.14274883 0.19723527 0.30531524 -312.39155 0 1349300 -312.39155 -312.39155 0.00073353521 0.012460197 0.0079128745 -0.018172466 -312.39155 0 1349310 -312.39155 -312.39155 0.010571852 0.019649386 -0.00091241809 0.012978589 -312.39155 0 Loop time of 7.34766 on 1 procs for 408 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 = -312.388243502 -312.39155382 -312.39155382 Force two-norm initial, final = 1.00189 4.9091e-05 Force max component initial, final = 0.944468 2.38875e-05 Final line search alpha, max atom move = 1 2.38875e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5965 | 6.5965 | 6.5965 | 0.0 | 89.78 Neigh | 0.26059 | 0.26059 | 0.26059 | 0.0 | 3.55 Comm | 0.1812 | 0.1812 | 0.1812 | 0.0 | 2.47 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.01 Other | | 0.3084 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 60 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 : 1349310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349310 -312.31331 -312.31331 141.61731 -221.47163 58.703796 587.61977 -312.31331 0 1349400 -312.31567 -312.31567 -3.2023503 -15.591829 -0.91171194 6.8964901 -312.31567 0 1349500 -312.31568 -312.31568 -4.2538198 -2.4687107 -4.681245 -5.6115039 -312.31568 0 1349600 -312.31568 -312.31568 -1.7305413 -1.3439335 -1.1063713 -2.7413193 -312.31568 0 1349700 -312.31568 -312.31568 -0.49809024 0.31478567 0.28721259 -2.096269 -312.31568 0 1349800 -312.31569 -312.31569 -0.32338422 0.47715845 0.31586497 -1.7631761 -312.31569 0 1349900 -312.31569 -312.31569 0.18106507 0.1420056 0.17041811 0.2307715 -312.31569 0 1350000 -312.31569 -312.31569 -0.016572895 0.0075565074 0.03249786 -0.089773053 -312.31569 0 1350100 -312.31569 -312.31569 0.017179044 -0.026859124 0.01162943 0.066766827 -312.31569 0 1350127 -312.31569 -312.31569 0.010877244 -0.035068746 0.043825572 0.023874907 -312.31569 0 Loop time of 14.5115 on 1 procs for 817 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 = -312.313311651 -312.315685186 -312.315685186 Force two-norm initial, final = 0.787803 9.25732e-05 Force max component initial, final = 0.714235 5.32795e-05 Final line search alpha, max atom move = 1 5.32795e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.145 | 13.145 | 13.145 | 0.0 | 90.58 Neigh | 0.28172 | 0.28172 | 0.28172 | 0.0 | 1.94 Comm | 0.26384 | 0.26384 | 0.26384 | 0.0 | 1.82 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.01 Other | | 0.8189 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 52 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 : 1350127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350127 -312.25395 -312.25395 80.242248 -182.27784 8.0945013 414.91008 -312.25395 0 1350200 -312.25512 -312.25512 6.1869912 12.57964 -8.5979749 14.579308 -312.25512 0 1350300 -312.25515 -312.25515 -0.22526532 -0.53654439 -0.82317612 0.68392454 -312.25515 0 1350400 -312.25515 -312.25515 -0.026734946 0.29937442 -0.088582629 -0.29099663 -312.25515 0 1350500 -312.25515 -312.25515 -0.0011858426 -0.00107467 -0.0008195276 -0.0016633303 -312.25515 0 1350524 -312.25515 -312.25515 0.0046021641 0.0046962223 0.0045488564 0.0045614136 -312.25515 0 Loop time of 7.27419 on 1 procs for 397 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 = -312.253951053 -312.255154565 -312.255154565 Force two-norm initial, final = 0.569057 1.00969e-05 Force max component initial, final = 0.504453 5.71125e-06 Final line search alpha, max atom move = 1 5.71125e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4216 | 6.4216 | 6.4216 | 0.0 | 88.28 Neigh | 0.36518 | 0.36518 | 0.36518 | 0.0 | 5.02 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 1.73 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.01 Other | | 0.3607 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1350524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350524 -312.21098 -312.21098 17.356344 -209.28731 -2.0991834 263.45552 -312.21098 0 1350600 -312.21152 -312.21152 -11.394885 -15.843354 -13.050155 -5.2911445 -312.21152 0 1350700 -312.21153 -312.21153 -2.3147152 -5.6603501 -0.59338558 -0.69040979 -312.21153 0 1350800 -312.21153 -312.21153 0.2253838 2.1542901 -1.2513996 -0.22673912 -312.21153 0 1350900 -312.21154 -312.21154 -0.47291988 -0.52997621 -0.70566408 -0.18311934 -312.21154 0 1351000 -312.21154 -312.21154 -0.0003781273 0.0046022361 0.00099798989 -0.0067346079 -312.21154 0 1351100 -312.21154 -312.21154 8.3550297e-07 -1.7942838e-05 9.0027874e-06 1.144656e-05 -312.21154 0 1351200 -312.21154 -312.21154 -4.805104e-07 -1.6881337e-06 4.0591176e-06 -3.8125151e-06 -312.21154 0 1351259 -312.21154 -312.21154 -1.3945994e-09 1.5946493e-08 -9.4515669e-09 -1.0678724e-08 -312.21154 0 Loop time of 12.9455 on 1 procs for 735 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 = -312.21097669 -312.211535022 -312.211535022 Force two-norm initial, final = 0.420716 7.73193e-11 Force max component initial, final = 0.320357 1.93944e-11 Final line search alpha, max atom move = 1 1.93944e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.595 | 11.595 | 11.595 | 0.0 | 89.57 Neigh | 0.39128 | 0.39128 | 0.39128 | 0.0 | 3.02 Comm | 0.26989 | 0.26989 | 0.26989 | 0.0 | 2.08 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.01 Other | | 0.6879 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 1351259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351259 -312.186 -312.186 33.317132 -62.316843 10.766243 151.502 -312.186 0 1351300 -312.18618 -312.18618 3.7173545 2.293036 1.7726047 7.0864228 -312.18618 0 1351400 -312.18619 -312.18619 1.0815327 1.8194549 0.24030847 1.1848349 -312.18619 0 1351500 -312.18619 -312.18619 0.2760471 0.57320462 0.080041152 0.17489554 -312.18619 0 1351600 -312.18619 -312.18619 0.085003168 0.11668037 0.038160739 0.1001684 -312.18619 0 1351700 -312.18619 -312.18619 0.00010550733 -0.0016509876 0.0017615991 0.00020591053 -312.18619 0 1351800 -312.18619 -312.18619 4.6147784e-06 1.0005863e-05 -4.7599849e-05 5.1438321e-05 -312.18619 0 1351829 -312.18619 -312.18619 -1.7086717e-06 -1.1042041e-06 -3.8912976e-06 -1.3051329e-07 -312.18619 0 Loop time of 9.95007 on 1 procs for 570 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 = -312.185997286 -312.186188583 -312.186188583 Force two-norm initial, final = 0.208393 1.65537e-08 Force max component initial, final = 0.184232 4.73213e-09 Final line search alpha, max atom move = 1 4.73213e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.942 | 8.942 | 8.942 | 0.0 | 89.87 Neigh | 0.1048 | 0.1048 | 0.1048 | 0.0 | 1.05 Comm | 0.19141 | 0.19141 | 0.19141 | 0.0 | 1.92 Output | 0.020587 | 0.020587 | 0.020587 | 0.0 | 0.21 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.01 Other | | 0.6901 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 1351829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351829 -312.17948 -312.17948 -17.990629 -27.435642 -2.1812894 -24.354955 -312.17948 0 1351900 -312.17952 -312.17952 1.6991964 0.22094535 2.8430932 2.0335506 -312.17952 0 1352000 -312.17952 -312.17952 0.27835877 0.17066784 -1.2772448 1.9416533 -312.17952 0 1352100 -312.17952 -312.17952 0.32619011 0.38829044 0.61665152 -0.026371638 -312.17952 0 1352200 -312.17952 -312.17952 0.38274582 0.057634189 0.69432367 0.39627961 -312.17952 0 1352300 -312.17952 -312.17952 0.35829517 0.552458 0.057016851 0.46541066 -312.17952 0 1352400 -312.17952 -312.17952 0.027669484 0.017173768 0.040523124 0.025311562 -312.17952 0 1352500 -312.17952 -312.17952 0.029759127 0.044087818 0.021975498 0.023214064 -312.17952 0 1352600 -312.17952 -312.17952 -2.0877074e-06 -7.3161346e-05 -3.1611977e-05 9.8510201e-05 -312.17952 0 1352700 -312.17952 -312.17952 6.8000344e-08 -4.502096e-06 5.0636678e-06 -3.5757086e-07 -312.17952 0 1352722 -312.17952 -312.17952 9.4209712e-07 4.1656895e-07 3.7006925e-07 2.0396532e-06 -312.17952 0 Loop time of 15.2211 on 1 procs for 893 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 = -312.179483222 -312.179521553 -312.179521553 Force two-norm initial, final = 0.0491134 2.60311e-09 Force max component initial, final = 0.0333647 2.48042e-09 Final line search alpha, max atom move = 1 2.48042e-09 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.728 | 13.728 | 13.728 | 0.0 | 90.19 Neigh | 0.09878 | 0.09878 | 0.09878 | 0.0 | 0.65 Comm | 0.35671 | 0.35671 | 0.35671 | 0.0 | 2.34 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.022208 | 0.022208 | 0.022208 | 0.0 | 0.15 Other | | 1.016 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 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 : 1352722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352722 -312.19147 -312.19147 -95.827676 -51.573582 -46.436141 -189.4733 -312.19147 0 1352800 -312.19167 -312.19167 6.1773586 3.8113854 6.537221 8.1834692 -312.19167 0 1352900 -312.19169 -312.19169 2.6673241 3.5920181 7.2250603 -2.8151062 -312.19169 0 1353000 -312.19169 -312.19169 0.86010841 0.98398153 1.3118065 0.28453716 -312.19169 0 1353100 -312.19169 -312.19169 2.6953892 3.4135823 2.644472 2.0281133 -312.19169 0 1353200 -312.19169 -312.19169 0.068775427 0.31593742 0.050864979 -0.16047611 -312.19169 0 1353300 -312.19169 -312.19169 -0.014718687 -0.0054857051 -0.012784084 -0.025886272 -312.19169 0 1353400 -312.19169 -312.19169 -0.00024443897 -0.00085531298 -0.00096946965 0.0010914657 -312.19169 0 1353433 -312.19169 -312.19169 8.1652595e-05 9.8839039e-05 6.9342053e-05 7.6776693e-05 -312.19169 0 Loop time of 12.1024 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.191472568 -312.191691783 -312.191691783 Force two-norm initial, final = 0.249105 4.97462e-07 Force max component initial, final = 0.230415 1.20183e-07 Final line search alpha, max atom move = 1 1.20183e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 88.20 Neigh | 0.37597 | 0.37597 | 0.37597 | 0.0 | 3.11 Comm | 0.29987 | 0.29987 | 0.29987 | 0.0 | 2.48 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.01 Other | | 0.7506 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 1353433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353433 -312.22344 -312.22344 -109.27839 18.227839 -22.855899 -323.2071 -312.22344 0 1353500 -312.22398 -312.22398 -1.5653659 -2.2096077 -3.5443586 1.0578686 -312.22398 0 1353600 -312.22401 -312.22401 -0.092297636 0.9338667 -5.0111962 3.8004366 -312.22401 0 1353700 -312.22402 -312.22402 -0.50387964 2.1201789 -0.79269762 -2.8391202 -312.22402 0 1353800 -312.22402 -312.22402 -0.073106869 -0.17027146 0.0079606272 -0.057009772 -312.22402 0 1353900 -312.22402 -312.22402 0.00092330986 -0.0064630967 0.011387565 -0.0021545386 -312.22402 0 1353927 -312.22402 -312.22402 -0.00032003603 -0.00341669 0.0021690425 0.00028753946 -312.22402 0 Loop time of 8.4967 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.223438749 -312.22401843 -312.22401843 Force two-norm initial, final = 0.402776 6.42723e-06 Force max component initial, final = 0.39299 4.15339e-06 Final line search alpha, max atom move = 1 4.15339e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5675 | 7.5675 | 7.5675 | 0.0 | 89.06 Neigh | 0.35255 | 0.35255 | 0.35255 | 0.0 | 4.15 Comm | 0.23447 | 0.23447 | 0.23447 | 0.0 | 2.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.01 Other | | 0.341 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 71 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 : 1353927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353927 -312.27418 -312.27418 -53.02484 176.5408 -0.45399967 -335.16131 -312.27418 0 1354000 -312.27495 -312.27495 -2.9932531 -5.2889872 -5.0238773 1.333105 -312.27495 0 1354100 -312.27497 -312.27497 1.3271791 3.3641408 -0.3567423 0.97413872 -312.27497 0 1354200 -312.27497 -312.27497 0.067400393 1.3255678 -0.29694125 -0.82642535 -312.27497 0 1354300 -312.27497 -312.27497 -0.44919638 0.31660548 -0.017916163 -1.6462785 -312.27497 0 1354400 -312.27497 -312.27497 0.14579554 0.19516491 0.044724725 0.19749699 -312.27497 0 1354427 -312.27497 -312.27497 0.0068827276 0.0095908396 0.0041874879 0.0068698553 -312.27497 0 Loop time of 8.65227 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.274183094 -312.274970319 -312.274970319 Force two-norm initial, final = 0.473928 2.19206e-05 Force max component initial, final = 0.407434 1.16563e-05 Final line search alpha, max atom move = 1 1.16563e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7798 | 7.7798 | 7.7798 | 0.0 | 89.92 Neigh | 0.32538 | 0.32538 | 0.32538 | 0.0 | 3.76 Comm | 0.13407 | 0.13407 | 0.13407 | 0.0 | 1.55 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.017301 | 0.017301 | 0.017301 | 0.0 | 0.20 Other | | 0.3955 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1354427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354427 -312.34142 -312.34142 -100.95115 157.9714 -11.774079 -449.05077 -312.34142 0 1354500 -312.34279 -312.34279 -1.8889184 14.996307 -5.3323741 -15.330688 -312.34279 0 1354600 -312.34285 -312.34285 1.0107216 1.1516064 0.62443566 1.2561226 -312.34285 0 1354700 -312.34285 -312.34285 0.61851986 1.1174512 0.85726707 -0.11915867 -312.34285 0 1354800 -312.34285 -312.34285 0.012553968 -0.039866023 -0.038168852 0.11569678 -312.34285 0 1354900 -312.34285 -312.34285 -0.03498122 0.10216781 -0.11072574 -0.096385735 -312.34285 0 1355000 -312.34285 -312.34285 -0.0022506942 0.0023351634 -0.020763819 0.011676573 -312.34285 0 1355100 -312.34285 -312.34285 -0.0035848771 -0.0024482428 -0.0036405446 -0.0046658439 -312.34285 0 1355200 -312.34285 -312.34285 1.685629e-06 -0.00026128191 -0.00072158739 0.00098792618 -312.34285 0 1355300 -312.34285 -312.34285 1.6645604e-08 -7.9883336e-08 9.6751542e-08 3.3068606e-08 -312.34285 0 1355311 -312.34285 -312.34285 -1.477172e-08 -3.4217924e-09 -1.8413796e-08 -2.2479573e-08 -312.34285 0 Loop time of 15.077 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.341415278 -312.342852927 -312.342852927 Force two-norm initial, final = 0.598339 4.0462e-11 Force max component initial, final = 0.545827 2.73262e-11 Final line search alpha, max atom move = 1 2.73262e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.346 | 13.346 | 13.346 | 0.0 | 88.52 Neigh | 0.55528 | 0.55528 | 0.55528 | 0.0 | 3.68 Comm | 0.38711 | 0.38711 | 0.38711 | 0.0 | 2.57 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.15 Other | | 0.7667 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1355311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355311 -312.42264 -312.42264 -103.79731 246.67037 -25.626429 -532.43586 -312.42264 0 1355400 -312.4247 -312.4247 16.245985 20.00354 29.808359 -1.0739445 -312.4247 0 1355500 -312.42472 -312.42472 -0.98054436 -1.1505994 -1.1410247 -0.65000897 -312.42472 0 1355600 -312.42472 -312.42472 -1.1415972 -1.1896127 -1.5887285 -0.64645045 -312.42472 0 1355700 -312.42472 -312.42472 -0.059264953 0.09999155 -0.17069489 -0.10709152 -312.42472 0 1355800 -312.42472 -312.42472 -0.00072197466 -0.019040243 0.099420831 -0.082546513 -312.42472 0 1355900 -312.42472 -312.42472 -0.010636072 -0.009529257 -0.016439001 -0.0059399579 -312.42472 0 1356000 -312.42472 -312.42472 0.00037726127 -7.0738023e-05 0.0005186768 0.00068384503 -312.42472 0 1356100 -312.42472 -312.42472 -2.0112313e-08 -1.5517297e-08 -1.5928799e-08 -2.8890842e-08 -312.42472 0 1356103 -312.42472 -312.42472 -2.1319162e-08 -8.8787699e-09 -5.9612711e-09 -4.9117444e-08 -312.42472 0 Loop time of 13.4522 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.422637193 -312.424719674 -312.424719674 Force two-norm initial, final = 0.736483 8.18594e-11 Force max component initial, final = 0.647071 5.96997e-11 Final line search alpha, max atom move = 1 5.96997e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.99 | 11.99 | 11.99 | 0.0 | 89.13 Neigh | 0.4911 | 0.4911 | 0.4911 | 0.0 | 3.65 Comm | 0.25847 | 0.25847 | 0.25847 | 0.0 | 1.92 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.01 Other | | 0.7106 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 77 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 : 1356103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356103 -312.51437 -312.51437 -88.022558 307.48077 -5.8790062 -565.66944 -312.51437 0 1356200 -312.51701 -312.51701 2.2016977 -0.27992588 9.0707117 -2.1856926 -312.51701 0 1356300 -312.51702 -312.51702 -0.25741768 -0.11826438 -1.3949155 0.74092684 -312.51702 0 1356400 -312.51702 -312.51702 0.39439647 -0.22825207 0.82009492 0.59134654 -312.51702 0 1356500 -312.51702 -312.51702 0.003370493 0.013075472 -0.022805766 0.019841773 -312.51702 0 1356600 -312.51702 -312.51702 0.00010466909 8.2412928e-05 7.2823379e-05 0.00015877097 -312.51702 0 1356700 -312.51702 -312.51702 1.766224e-07 -3.8059556e-07 1.5395351e-08 8.9506742e-07 -312.51702 0 1356734 -312.51702 -312.51702 4.8553701e-07 3.3891103e-07 4.101156e-07 7.0758439e-07 -312.51702 0 Loop time of 10.7259 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.514366705 -312.5170246 -312.5170246 Force two-norm initial, final = 0.808109 1.07938e-09 Force max component initial, final = 0.687335 8.59899e-10 Final line search alpha, max atom move = 1 8.59899e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5292 | 9.5292 | 9.5292 | 0.0 | 88.84 Neigh | 0.35803 | 0.35803 | 0.35803 | 0.0 | 3.34 Comm | 0.21259 | 0.21259 | 0.21259 | 0.0 | 1.98 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.01 Other | | 0.6247 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1356734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356734 -312.61321 -312.61321 -95.16108 321.14131 -2.1327871 -604.49177 -312.61321 0 1356800 -312.61613 -312.61613 5.2635317 -20.078248 64.85598 -28.987137 -312.61613 0 1356900 -312.61618 -312.61618 -2.2354129 0.034492189 -3.5586657 -3.1820654 -312.61618 0 1357000 -312.61618 -312.61618 -0.2037584 -0.34986868 0.021546431 -0.28295294 -312.61618 0 1357100 -312.61618 -312.61618 -0.089477152 0.82934371 -0.62971023 -0.46806493 -312.61618 0 1357200 -312.61618 -312.61618 -0.0019094946 -0.01539698 0.015039017 -0.0053705216 -312.61618 0 1357300 -312.61618 -312.61618 -0.00025299259 -0.0012865636 0.0012230718 -0.00069548594 -312.61618 0 1357400 -312.61618 -312.61618 -5.1321112e-06 -2.7127695e-06 1.7265965e-05 -2.9949529e-05 -312.61618 0 1357500 -312.61618 -312.61618 -1.425003e-07 -1.6654484e-06 -2.0893729e-08 1.2588412e-06 -312.61618 0 1357559 -312.61618 -312.61618 3.1130336e-08 4.1658254e-08 7.389521e-09 4.4343233e-08 -312.61618 0 Loop time of 13.9493 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.613206908 -312.616182939 -312.616182939 Force two-norm initial, final = 0.85952 7.74299e-11 Force max component initial, final = 0.734362 5.38804e-11 Final line search alpha, max atom move = 1 5.38804e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 89.47 Neigh | 0.4204 | 0.4204 | 0.4204 | 0.0 | 3.01 Comm | 0.18693 | 0.18693 | 0.18693 | 0.0 | 1.34 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.01 Other | | 0.8597 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357559 -312.71382 -312.71382 -95.704425 315.68448 5.8443429 -608.64209 -312.71382 0 1357600 -312.71676 -312.71676 -2.010541 3.5452469 -6.0540232 -3.5228466 -312.71676 0 1357700 -312.71692 -312.71692 -2.8610261 -1.2162897 1.7004031 -9.0671919 -312.71692 0 1357800 -312.71693 -312.71693 -0.053457446 1.5674703 -0.19777351 -1.5300692 -312.71693 0 1357900 -312.71693 -312.71693 0.44628875 1.8362309 -0.94843193 0.45106727 -312.71693 0 1358000 -312.71693 -312.71693 0.28399706 -0.057258866 -0.021610719 0.93086077 -312.71693 0 1358100 -312.71693 -312.71693 -0.06954177 -0.084085874 -0.042134666 -0.08240477 -312.71693 0 1358200 -312.71693 -312.71693 -0.00052514769 -0.00045054632 0.00076182321 -0.00188672 -312.71693 0 1358250 -312.71693 -312.71693 -9.695017e-05 -0.00025299888 -0.00031399693 0.0002761453 -312.71693 0 Loop time of 11.8511 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.713821695 -312.716926973 -312.716926973 Force two-norm initial, final = 0.86162 1.24331e-06 Force max component initial, final = 0.739278 3.8136e-07 Final line search alpha, max atom move = 1 3.8136e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 89.30 Neigh | 0.48063 | 0.48063 | 0.48063 | 0.0 | 4.06 Comm | 0.22164 | 0.22164 | 0.22164 | 0.0 | 1.87 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.01 Other | | 0.5645 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1358250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358250 -312.81055 -312.81055 -116.57356 241.44366 37.787093 -628.95142 -312.81055 0 1358300 -312.81338 -312.81338 10.702873 -9.3606513 54.806147 -13.336877 -312.81338 0 1358400 -312.81364 -312.81364 -2.415587 -2.8289792 -2.0297595 -2.3880222 -312.81364 0 1358500 -312.81365 -312.81365 -1.4093877 0.73292868 -3.0699352 -1.8911565 -312.81365 0 1358600 -312.81365 -312.81365 -0.5900071 -2.1603438 -0.0046909742 0.3950135 -312.81365 0 1358700 -312.81365 -312.81365 0.4544725 0.92899801 -0.062503982 0.49692346 -312.81365 0 1358800 -312.81365 -312.81365 0.10229267 0.19178422 -0.050221928 0.16531573 -312.81365 0 1358900 -312.81365 -312.81365 -0.0020282469 0.012803991 0.086698061 -0.10558679 -312.81365 0 1359000 -312.81365 -312.81365 0.019145157 0.025526012 0.015549146 0.016360313 -312.81365 0 1359100 -312.81365 -312.81365 -5.2763037e-07 -5.7488244e-06 1.7066692e-06 2.4592641e-06 -312.81365 0 1359200 -312.81365 -312.81365 -5.3762251e-08 -5.0740375e-08 -6.6429734e-08 -4.4116643e-08 -312.81365 0 1359271 -312.81365 -312.81365 -5.8746319e-09 -1.0999892e-09 -5.9591685e-09 -1.0564738e-08 -312.81365 0 Loop time of 17.3966 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.810554169 -312.813648704 -312.813648704 Force two-norm initial, final = 0.846905 1.69617e-11 Force max component initial, final = 0.76382 1.28329e-11 Final line search alpha, max atom move = 1 1.28329e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.283 | 15.283 | 15.283 | 0.0 | 87.85 Neigh | 0.52692 | 0.52692 | 0.52692 | 0.0 | 3.03 Comm | 0.39981 | 0.39981 | 0.39981 | 0.0 | 2.30 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 0.01 Other | | 1.184 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 1359271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359271 -312.89717 -312.89717 -143.53135 151.11936 -13.707026 -568.00638 -312.89717 0 1359300 -312.89949 -312.89949 10.388027 13.493273 31.91051 -14.239702 -312.89949 0 1359400 -312.89999 -312.89999 43.695435 40.048655 50.150808 40.886841 -312.89999 0 1359500 -312.90001 -312.90001 1.7614956 2.3365043 1.2987289 1.6492537 -312.90001 0 1359600 -312.90001 -312.90001 0.16605838 0.1499232 -0.80391757 1.1521695 -312.90001 0 1359700 -312.90001 -312.90001 -0.040179687 0.056231601 0.043983414 -0.22075408 -312.90001 0 1359800 -312.90001 -312.90001 0.0085186118 -0.019116693 0.0088484398 0.035824089 -312.90001 0 1359855 -312.90001 -312.90001 0.0023754572 -6.5911897e-05 0.0039290632 0.0032632204 -312.90001 0 Loop time of 10.2514 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.897168419 -312.900008054 -312.900008054 Force two-norm initial, final = 0.739925 6.26271e-06 Force max component initial, final = 0.689677 4.76963e-06 Final line search alpha, max atom move = 1 4.76963e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8568 | 8.8568 | 8.8568 | 0.0 | 86.40 Neigh | 0.63647 | 0.63647 | 0.63647 | 0.0 | 6.21 Comm | 0.099645 | 0.099645 | 0.099645 | 0.0 | 0.97 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.041945 | 0.041945 | 0.041945 | 0.0 | 0.41 Other | | 0.6163 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 118 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 : 1359855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359855 -312.96813 -312.96813 -124.75975 93.070122 -28.544943 -438.80444 -312.96813 0 1359900 -312.9696 -312.9696 1.0773168 -14.024789 10.674707 6.582033 -312.9696 0 1360000 -312.96976 -312.96976 2.3932542 -5.533364 5.5309899 7.1821368 -312.96976 0 1360100 -312.96976 -312.96976 -0.40601599 -0.19003571 0.074951917 -1.1029642 -312.96976 0 1360200 -312.96976 -312.96976 -0.18670051 0.089089795 -0.81215894 0.16296762 -312.96976 0 1360300 -312.96976 -312.96976 -0.249621 -0.44067255 -0.16397003 -0.14422042 -312.96976 0 1360400 -312.96976 -312.96976 -0.070041521 -0.068840244 -0.01895967 -0.12232465 -312.96976 0 1360500 -312.96976 -312.96976 -0.038224005 -0.019474947 2.6807284e-05 -0.095223876 -312.96976 0 1360600 -312.96976 -312.96976 0.00010797643 -0.00025882896 6.6320996e-05 0.00051643726 -312.96976 0 1360631 -312.96976 -312.96976 -0.00021965993 0.00070433025 0.0029915424 -0.0043548524 -312.96976 0 Loop time of 13.2476 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.968129647 -312.969759486 -312.969759486 Force two-norm initial, final = 0.567933 1.15565e-05 Force max component initial, final = 0.532656 5.28675e-06 Final line search alpha, max atom move = 1 5.28675e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.701 | 11.701 | 11.701 | 0.0 | 88.32 Neigh | 0.46979 | 0.46979 | 0.46979 | 0.0 | 3.55 Comm | 0.28616 | 0.28616 | 0.28616 | 0.0 | 2.16 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.038203 | 0.038203 | 0.038203 | 0.0 | 0.29 Other | | 0.7524 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360631 -313.01551 -313.01551 -97.110915 36.68264 55.583629 -383.59902 -313.01551 0 1360700 -313.01639 -313.01639 27.645275 31.049609 30.798041 21.088174 -313.01639 0 1360800 -313.01646 -313.01646 1.3093568 1.9626921 0.57543682 1.3899413 -313.01646 0 1360900 -313.01646 -313.01646 -1.2246453 -0.93181976 -3.5418523 0.79973619 -313.01646 0 1361000 -313.01646 -313.01646 0.0040721809 0.011145298 -0.0020767278 0.0031479724 -313.01646 0 1361100 -313.01646 -313.01646 -0.0061374584 -0.0042764732 -0.00138429 -0.012751612 -313.01646 0 1361200 -313.01646 -313.01646 -0.00022820189 -0.00019721383 -0.00022983309 -0.00025755876 -313.01646 0 1361300 -313.01646 -313.01646 -1.4402185e-06 -9.3599979e-07 -2.0045263e-06 -1.3801293e-06 -313.01646 0 1361400 -313.01646 -313.01646 -1.1453957e-07 -6.095067e-08 -3.6254075e-08 -2.4641396e-07 -313.01646 0 1361444 -313.01646 -313.01646 -4.8136722e-09 -8.5021698e-09 -1.0514125e-09 -4.8874345e-09 -313.01646 0 Loop time of 14 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.015509212 -313.016461726 -313.016461726 Force two-norm initial, final = 0.484709 1.30153e-11 Force max component initial, final = 0.465559 1.03166e-11 Final line search alpha, max atom move = 1 1.03166e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.279 | 12.279 | 12.279 | 0.0 | 87.71 Neigh | 0.73861 | 0.73861 | 0.73861 | 0.0 | 5.28 Comm | 0.20889 | 0.20889 | 0.20889 | 0.0 | 1.49 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.01 Other | | 0.7712 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 1361444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361444 -313.03488 -313.03488 -22.267053 -37.554366 84.234162 -113.48096 -313.03488 0 1361500 -313.03501 -313.03501 -1.8566498 4.4461903 -12.472721 2.4565815 -313.03501 0 1361600 -313.03502 -313.03502 -1.6549482 -2.1350377 -3.4242253 0.59441832 -313.03502 0 1361700 -313.03502 -313.03502 0.47253762 -0.37651047 0.56282768 1.2312956 -313.03502 0 1361772 -313.03502 -313.03502 -0.051328079 -0.070158959 -0.075778855 -0.0080464245 -313.03502 0 Loop time of 5.57341 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.034880085 -313.035016518 -313.035016518 Force two-norm initial, final = 0.183212 0.000133856 Force max component initial, final = 0.137708 9.19475e-05 Final line search alpha, max atom move = 1 9.19475e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9029 | 4.9029 | 4.9029 | 0.0 | 87.97 Neigh | 0.16459 | 0.16459 | 0.16459 | 0.0 | 2.95 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 1.81 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.021051 | 0.021051 | 0.021051 | 0.0 | 0.38 Other | | 0.3837 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 40 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 : 1361772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361772 -313.02468 -313.02468 13.858183 -130.40544 109.23741 62.742581 -313.02468 0 1361800 -313.02474 -313.02474 0.033070083 -0.21591323 -1.276976 1.5920995 -313.02474 0 1361900 -313.02474 -313.02474 -1.4635966 -1.8820896 -1.3674962 -1.141204 -313.02474 0 1362000 -313.02474 -313.02474 0.11603955 -0.97719609 1.2202348 0.1050799 -313.02474 0 1362100 -313.02474 -313.02474 0.12342623 0.40695597 -0.062691946 0.026014661 -313.02474 0 1362200 -313.02474 -313.02474 -0.041151449 -0.015980597 -0.040762815 -0.066710936 -313.02474 0 1362300 -313.02474 -313.02474 -1.8816027e-05 -0.0048762226 0.0033835665 0.0014362081 -313.02474 0 1362400 -313.02474 -313.02474 -0.00010245044 -0.00033883866 0.00049931657 -0.00046782924 -313.02474 0 1362500 -313.02474 -313.02474 -2.020683e-06 8.2023709e-06 5.7386229e-05 -7.1650649e-05 -313.02474 0 1362581 -313.02474 -313.02474 -5.6261636e-08 -5.3427956e-08 -5.1235243e-08 -6.412171e-08 -313.02474 0 Loop time of 13.4714 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024675843 -313.024742082 -313.024742082 Force two-norm initial, final = 0.221605 1.19794e-10 Force max component initial, final = 0.158241 7.78071e-11 Final line search alpha, max atom move = 1 7.78071e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.273 | 12.273 | 12.273 | 0.0 | 91.10 Neigh | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.82 Comm | 0.23907 | 0.23907 | 0.23907 | 0.0 | 1.77 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.058548 | 0.058548 | 0.058548 | 0.0 | 0.43 Other | | 0.7908 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362581 -312.98787 -312.98787 20.450983 -220.8064 124.07845 158.08089 -312.98787 0 1362600 -312.9882 -312.9882 -10.341584 -10.299209 -48.052057 27.326515 -312.9882 0 1362700 -312.98826 -312.98826 -0.38279381 -0.42746488 -0.51988182 -0.20103472 -312.98826 0 1362800 -312.98826 -312.98826 0.21513084 -0.3830787 0.81436801 0.21410322 -312.98826 0 1362900 -312.98826 -312.98826 -0.46672759 -0.59044969 -0.60779286 -0.20194021 -312.98826 0 1363000 -312.98826 -312.98826 -0.038803459 -0.11698961 -0.059799266 0.060378498 -312.98826 0 1363100 -312.98826 -312.98826 0.00030409323 0.00039630882 0.00024689499 0.00026907589 -312.98826 0 1363200 -312.98826 -312.98826 -1.3371152e-05 -5.9095883e-06 -1.6077222e-05 -1.8126644e-05 -312.98826 0 1363300 -312.98826 -312.98826 4.6375855e-07 3.3529109e-07 6.388551e-07 4.1712947e-07 -312.98826 0 1363400 -312.98826 -312.98826 -6.3231662e-08 -8.1651148e-09 -1.4223671e-07 -3.9293165e-08 -312.98826 0 1363464 -312.98826 -312.98826 -9.2368065e-09 6.4428445e-10 6.7367803e-09 -3.5091484e-08 -312.98826 0 Loop time of 14.8276 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.987868761 -312.988258407 -312.988258407 Force two-norm initial, final = 0.369907 4.41438e-11 Force max component initial, final = 0.267944 4.25794e-11 Final line search alpha, max atom move = 1 4.25794e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.259 | 13.259 | 13.259 | 0.0 | 89.42 Neigh | 0.24523 | 0.24523 | 0.24523 | 0.0 | 1.65 Comm | 0.42457 | 0.42457 | 0.42457 | 0.0 | 2.86 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.15 Other | | 0.8765 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 52 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 : 1363464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363464 -312.93099 -312.93099 126.19546 -173.89221 162.66277 389.81582 -312.93099 0 1363500 -312.93206 -312.93206 7.0989207 4.0269077 19.820331 -2.5504761 -312.93206 0 1363600 -312.93215 -312.93215 0.10158713 1.2968657 -3.2856733 2.2935689 -312.93215 0 1363700 -312.93215 -312.93215 -1.239912 -0.83283067 -2.0179007 -0.86900457 -312.93215 0 1363800 -312.93215 -312.93215 -0.070798115 -0.44897783 -0.18029056 0.41687405 -312.93215 0 1363900 -312.93215 -312.93215 0.049363963 0.042575014 0.039832616 0.065684258 -312.93215 0 1363913 -312.93215 -312.93215 0.0090920528 -0.00085730715 0.0086113121 0.019522153 -312.93215 0 Loop time of 7.70179 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.930987397 -312.932151839 -312.932151839 Force two-norm initial, final = 0.569388 4.03589e-05 Force max component initial, final = 0.473065 2.36899e-05 Final line search alpha, max atom move = 1 2.36899e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8114 | 6.8114 | 6.8114 | 0.0 | 88.44 Neigh | 0.30113 | 0.30113 | 0.30113 | 0.0 | 3.91 Comm | 0.088346 | 0.088346 | 0.088346 | 0.0 | 1.15 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.01 Other | | 0.4999 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 1363913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363913 -312.86226 -312.86226 100.6343 -307.96193 176.04973 433.81509 -312.86226 0 1364000 -312.86422 -312.86422 -32.287607 -1.0427183 -87.604362 -8.2157413 -312.86422 0 1364100 -312.86426 -312.86426 -0.78085708 -0.51718289 -2.2366366 0.41124829 -312.86426 0 1364200 -312.86426 -312.86426 -0.40855137 -0.37845875 -0.50770078 -0.33949458 -312.86426 0 1364300 -312.86426 -312.86426 0.13987964 0.11394626 0.27395073 0.031741922 -312.86426 0 1364400 -312.86426 -312.86426 0.0066811409 0.00094058983 0.0019593423 0.017143491 -312.86426 0 1364500 -312.86426 -312.86426 0.00089158276 0.000555502 -0.00020281494 0.0023220612 -312.86426 0 1364600 -312.86426 -312.86426 0.00011306629 0.00013057637 -0.00044504073 0.00065366324 -312.86426 0 1364700 -312.86426 -312.86426 2.1425663e-07 6.6953584e-08 3.1635848e-07 2.5945782e-07 -312.86426 0 1364701 -312.86426 -312.86426 1.706024e-09 -1.2597237e-08 8.2770255e-08 -6.5054946e-08 -312.86426 0 Loop time of 13.4269 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.862259766 -312.8642647 -312.8642647 Force two-norm initial, final = 0.697425 2.66709e-10 Force max component initial, final = 0.526553 1.00472e-10 Final line search alpha, max atom move = 1 1.00472e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.138 | 12.138 | 12.138 | 0.0 | 90.40 Neigh | 0.32056 | 0.32056 | 0.32056 | 0.0 | 2.39 Comm | 0.36021 | 0.36021 | 0.36021 | 0.0 | 2.68 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.01 Other | | 0.6057 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1364701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364701 -312.91594 -312.91594 -62.997651 -17.732158 158.08116 -329.34196 -312.91594 0 1364800 -312.91723 -312.91723 -2.9680797 -8.6983133 -1.4628865 1.2569607 -312.91723 0 1364900 -312.91725 -312.91725 3.8983573 2.816087 -0.68727481 9.5662597 -312.91725 0 1365000 -312.91725 -312.91725 -0.85524472 -1.0963703 -0.48265229 -0.98671158 -312.91725 0 1365100 -312.91725 -312.91725 0.25698859 0.27148541 0.41199052 0.087489825 -312.91725 0 1365200 -312.91725 -312.91725 -0.00089038461 0.00033435222 -0.0041112917 0.0011057856 -312.91725 0 1365300 -312.91725 -312.91725 5.5186007e-05 0.00069509378 0.00045613513 -0.00098567088 -312.91725 0 1365342 -312.91725 -312.91725 -1.1499073e-05 -9.0129187e-06 -1.2829656e-05 -1.2654644e-05 -312.91725 0 Loop time of 11.1201 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.915944879 -312.917254417 -312.917254417 Force two-norm initial, final = 0.459723 2.8111e-08 Force max component initial, final = 0.399847 1.55706e-08 Final line search alpha, max atom move = 1 1.55706e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7164 | 9.7164 | 9.7164 | 0.0 | 87.38 Neigh | 0.5288 | 0.5288 | 0.5288 | 0.0 | 4.76 Comm | 0.26036 | 0.26036 | 0.26036 | 0.0 | 2.34 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.01 Other | | 0.613 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365342 -312.84885 -312.84885 138.28892 -303.15436 163.11265 554.90846 -312.84885 0 1365400 -312.85073 -312.85073 8.0623655 6.1278828 8.6673821 9.3918317 -312.85073 0 1365500 -312.85079 -312.85079 0.5809009 0.90002287 0.17043564 0.67224418 -312.85079 0 1365600 -312.85079 -312.85079 -1.0352186 -1.9385467 -0.21901711 -0.9480921 -312.85079 0 1365700 -312.85079 -312.85079 -0.10130649 -0.12445996 -0.10533475 -0.074124748 -312.85079 0 1365800 -312.85079 -312.85079 -0.047801399 -0.15617504 -0.17846126 0.19123209 -312.85079 0 1365900 -312.85079 -312.85079 -0.0021633278 -0.0053065033 -0.002285926 0.0011024458 -312.85079 0 1366000 -312.85079 -312.85079 -0.00012680499 -0.00025308474 -4.1656372e-05 -8.5673863e-05 -312.85079 0 1366004 -312.85079 -312.85079 -8.2341387e-05 -0.00010483937 -0.00010801825 -3.4166536e-05 -312.85079 0 Loop time of 11.1862 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.848854716 -312.850790656 -312.850790656 Force two-norm initial, final = 0.808496 1.90002e-07 Force max component initial, final = 0.673564 1.31121e-07 Final line search alpha, max atom move = 1 1.31121e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.221 | 10.221 | 10.221 | 0.0 | 91.37 Neigh | 0.19872 | 0.19872 | 0.19872 | 0.0 | 1.78 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 1.14 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.01 Other | | 0.6374 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 46 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 : 1366004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366004 -312.78149 -312.78149 72.225004 -323.67263 104.97311 435.37453 -312.78149 0 1366100 -312.78303 -312.78303 -4.5948157 -1.4601553 -21.84876 9.5244685 -312.78303 0 1366200 -312.78305 -312.78305 0.20525898 -0.20695264 0.5906733 0.23205629 -312.78305 0 1366300 -312.78305 -312.78305 0.0078641372 -0.0028676623 0.072446142 -0.045986068 -312.78305 0 1366400 -312.78305 -312.78305 -0.0010445943 -0.0025197221 -0.0021791027 0.0015650418 -312.78305 0 1366438 -312.78305 -312.78305 -0.0034336915 -0.0049640516 -0.0018570754 -0.0034799475 -312.78305 0 Loop time of 7.43971 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.781494813 -312.783047029 -312.783047029 Force two-norm initial, final = 0.688615 8.8436e-06 Force max component initial, final = 0.528573 6.02922e-06 Final line search alpha, max atom move = 1 6.02922e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3367 | 6.3367 | 6.3367 | 0.0 | 85.17 Neigh | 0.34069 | 0.34069 | 0.34069 | 0.0 | 4.58 Comm | 0.29146 | 0.29146 | 0.29146 | 0.0 | 3.92 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.01 Other | | 0.4699 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 54 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 : 1366438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366438 -312.71827 -312.71827 107.15453 -235.84848 104.38672 452.92535 -312.71827 0 1366500 -312.71982 -312.71982 -9.8474607 -7.3785674 -13.138863 -9.0249517 -312.71982 0 1366600 -312.71988 -312.71988 -4.5371506 -1.2999721 -4.8160256 -7.495454 -312.71988 0 1366700 -312.71988 -312.71988 -0.92715531 -0.68770881 -0.72656381 -1.3671933 -312.71988 0 1366800 -312.71988 -312.71988 0.33499122 0.14063267 0.64018558 0.2241554 -312.71988 0 1366900 -312.71988 -312.71988 -0.0084376888 0.00201423 -0.0074231303 -0.019904166 -312.71988 0 1367000 -312.71988 -312.71988 -0.00098077821 -0.011779771 -0.0062115843 0.015049021 -312.71988 0 1367100 -312.71988 -312.71988 7.8522985e-05 0.00032646599 1.3969373e-05 -0.00010486641 -312.71988 0 1367200 -312.71988 -312.71988 6.9685222e-06 2.4141975e-06 -5.5744488e-06 2.4065818e-05 -312.71988 0 1367247 -312.71988 -312.71988 8.7922148e-09 -1.5284953e-08 -3.6612867e-08 7.8274464e-08 -312.71988 0 Loop time of 13.7681 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.718273826 -312.719876216 -312.719876216 Force two-norm initial, final = 0.650231 1.54605e-10 Force max component initial, final = 0.549962 9.50339e-11 Final line search alpha, max atom move = 1 9.50339e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.293 | 12.293 | 12.293 | 0.0 | 89.29 Neigh | 0.45006 | 0.45006 | 0.45006 | 0.0 | 3.27 Comm | 0.18689 | 0.18689 | 0.18689 | 0.0 | 1.36 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.01 Other | | 0.8358 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 1367247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367247 -312.66555 -312.66555 25.946411 -296.4252 77.075194 297.18923 -312.66555 0 1367300 -312.66639 -312.66639 -23.536247 -28.89537 -21.716621 -19.996749 -312.66639 0 1367400 -312.66641 -312.66641 1.0695082 -0.0031770456 0.78855582 2.4231457 -312.66641 0 1367500 -312.66641 -312.66641 0.17063887 0.4042969 0.080031068 0.027588634 -312.66641 0 1367600 -312.66641 -312.66641 0.12540253 -0.159956 0.81339033 -0.27722674 -312.66641 0 1367700 -312.66641 -312.66641 -0.011780427 0.02418228 -0.015356717 -0.044166842 -312.66641 0 1367732 -312.66641 -312.66641 0.011438647 -0.0025973239 0.010206392 0.026706874 -312.66641 0 Loop time of 8.30583 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.665546984 -312.666412328 -312.666412328 Force two-norm initial, final = 0.532778 4.77086e-05 Force max component initial, final = 0.360931 3.24308e-05 Final line search alpha, max atom move = 1 3.24308e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2926 | 7.2926 | 7.2926 | 0.0 | 87.80 Neigh | 0.32414 | 0.32414 | 0.32414 | 0.0 | 3.90 Comm | 0.19277 | 0.19277 | 0.19277 | 0.0 | 2.32 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.01 Other | | 0.4951 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367732 -312.62461 -312.62461 63.809344 -235.48769 80.175913 346.73981 -312.62461 0 1367800 -312.62533 -312.62533 -6.8247619 3.1451957 -7.7925052 -15.826976 -312.62533 0 1367900 -312.62535 -312.62535 1.4534672 -0.84532092 3.7852911 1.4204315 -312.62535 0 1368000 -312.62536 -312.62536 1.8172185 2.3106734 1.2764662 1.8645159 -312.62536 0 1368100 -312.62536 -312.62536 0.42365944 -0.031386147 0.41882567 0.88353879 -312.62536 0 1368200 -312.62536 -312.62536 0.10130025 0.3166504 0.060053994 -0.072803633 -312.62536 0 1368300 -312.62536 -312.62536 0.16472992 0.22590719 -0.012109607 0.28039219 -312.62536 0 1368400 -312.62536 -312.62536 0.16631767 0.18704303 0.17473187 0.1371781 -312.62536 0 1368500 -312.62536 -312.62536 0.017065826 0.017465911 0.014850661 0.018880907 -312.62536 0 1368600 -312.62536 -312.62536 0.00014268497 0.00011818914 0.00024828167 6.1584113e-05 -312.62536 0 1368700 -312.62536 -312.62536 1.3671688e-07 1.7635099e-07 2.2785487e-07 5.9447929e-09 -312.62536 0 1368721 -312.62536 -312.62536 -1.187705e-07 -9.2135838e-08 -2.3982241e-07 -2.4353257e-08 -312.62536 0 Loop time of 16.4523 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.624613605 -312.625356216 -312.625356216 Force two-norm initial, final = 0.528186 5.37306e-10 Force max component initial, final = 0.42113 2.91279e-10 Final line search alpha, max atom move = 1 2.91279e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.839 | 14.839 | 14.839 | 0.0 | 90.19 Neigh | 0.19734 | 0.19734 | 0.19734 | 0.0 | 1.20 Comm | 0.28786 | 0.28786 | 0.28786 | 0.0 | 1.75 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0019546 | 0.0019546 | 0.0019546 | 0.0 | 0.01 Other | | 1.126 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 54 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 : 1368721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368721 -312.59797 -312.59797 32.592074 -134.37857 51.314127 180.84066 -312.59797 0 1368800 -312.59824 -312.59824 -0.11770808 0.015894516 3.0759665 -3.4449852 -312.59824 0 1368900 -312.59824 -312.59824 -0.12685979 -0.073714372 -0.14509034 -0.16177466 -312.59824 0 1369000 -312.59824 -312.59824 0.0088993308 -0.0164681 0.028844841 0.014321252 -312.59824 0 1369100 -312.59824 -312.59824 3.7252705e-06 -0.00024840694 0.00030359797 -4.4015224e-05 -312.59824 0 1369142 -312.59824 -312.59824 -6.8008928e-07 -2.0463769e-05 1.4406427e-05 4.017075e-06 -312.59824 0 Loop time of 7.04636 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.597965556 -312.598239961 -312.598239961 Force two-norm initial, final = 0.288623 1.20091e-07 Force max component initial, final = 0.21966 2.52621e-08 Final line search alpha, max atom move = 1 2.52621e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3089 | 6.3089 | 6.3089 | 0.0 | 89.53 Neigh | 0.16743 | 0.16743 | 0.16743 | 0.0 | 2.38 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 1.73 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.4474 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369142 -312.58606 -312.58606 40.960505 11.02917 23.338774 88.513572 -312.58606 0 1369200 -312.58613 -312.58613 0.1503217 -0.28455101 0.88776354 -0.15224742 -312.58613 0 1369300 -312.58613 -312.58613 -0.77084401 -1.4735788 -1.5430238 0.70407058 -312.58613 0 1369400 -312.58613 -312.58613 0.01845605 -0.036506403 -0.016336908 0.10821146 -312.58613 0 1369500 -312.58613 -312.58613 -0.00011871437 0.0091670397 -0.0030634132 -0.0064597697 -312.58613 0 1369600 -312.58613 -312.58613 -1.3032946e-05 -7.7040114e-05 -8.0223929e-05 0.0001181652 -312.58613 0 1369700 -312.58613 -312.58613 1.4526121e-07 3.9881253e-07 -1.5720128e-07 1.9417236e-07 -312.58613 0 1369800 -312.58613 -312.58613 -6.0188769e-09 -1.067698e-08 -9.4841797e-09 2.1045294e-09 -312.58613 0 1369838 -312.58613 -312.58613 -2.6967528e-09 2.0061584e-09 -6.7561968e-09 -3.3402199e-09 -312.58613 0 Loop time of 11.6381 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 = -312.586056691 -312.586128001 -312.586128001 Force two-norm initial, final = 0.117342 1.18769e-11 Force max component initial, final = 0.10752 8.20738e-12 Final line search alpha, max atom move = 1 8.20738e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.576 | 10.576 | 10.576 | 0.0 | 90.88 Neigh | 0.1632 | 0.1632 | 0.1632 | 0.0 | 1.40 Comm | 0.23816 | 0.23816 | 0.23816 | 0.0 | 2.05 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.19 Other | | 0.6386 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 28 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 : 1369838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369838 -312.58997 -312.58997 -19.344919 -23.783861 -5.8144211 -28.436476 -312.58997 0 1369900 -312.58998 -312.58998 0.25895158 0.41852763 0.10643875 0.25188836 -312.58998 0 1370000 -312.58998 -312.58998 0.062227559 -0.0047149879 -0.11058678 0.30198444 -312.58998 0 1370100 -312.58998 -312.58998 0.093474073 0.13454891 0.26045736 -0.11458405 -312.58998 0 1370200 -312.58998 -312.58998 -0.67403609 -0.84466829 -0.70377112 -0.47366885 -312.58998 0 1370300 -312.58998 -312.58998 -0.003714494 -0.0026515873 -0.0036532063 -0.0048386884 -312.58998 0 1370400 -312.58998 -312.58998 -0.0019987675 -0.0032715484 -0.00101122 -0.0017135341 -312.58998 0 1370467 -312.58998 -312.58998 0.00016692582 0.00045540683 0.00028651814 -0.00024114751 -312.58998 0 Loop time of 10.3985 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.589971119 -312.589983891 -312.589983891 Force two-norm initial, final = 0.0477058 7.301e-07 Force max component initial, final = 0.0345446 5.53224e-07 Final line search alpha, max atom move = 1 5.53224e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6018 | 9.6018 | 9.6018 | 0.0 | 92.34 Neigh | 0.023941 | 0.023941 | 0.023941 | 0.0 | 0.23 Comm | 0.27772 | 0.27772 | 0.27772 | 0.0 | 2.67 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.01 Other | | 0.4935 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370467 -312.61031 -312.61031 -67.499652 4.080416 -41.857256 -164.72212 -312.61031 0 1370500 -312.61047 -312.61047 4.8390072 -2.0885288 10.762027 5.8435238 -312.61047 0 1370600 -312.61049 -312.61049 0.77601907 -1.303424 -1.1318873 4.7633685 -312.61049 0 1370700 -312.61049 -312.61049 -0.050186276 -0.14283882 0.054135057 -0.061855061 -312.61049 0 1370800 -312.61049 -312.61049 0.096781125 0.15214406 0.048735442 0.089463877 -312.61049 0 1370844 -312.61049 -312.61049 0.0087831805 -0.018024996 0.019150714 0.025223823 -312.61049 0 Loop time of 6.48246 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.610310087 -312.610488515 -312.610488515 Force two-norm initial, final = 0.21225 4.79811e-05 Force max component initial, final = 0.200099 3.06407e-05 Final line search alpha, max atom move = 1 3.06407e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7762 | 5.7762 | 5.7762 | 0.0 | 89.11 Neigh | 0.19394 | 0.19394 | 0.19394 | 0.0 | 2.99 Comm | 0.2017 | 0.2017 | 0.2017 | 0.0 | 3.11 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.01 Other | | 0.3097 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 40 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 : 1370844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370844 -312.64591 -312.64591 -73.078409 109.32793 -69.678896 -258.88426 -312.64591 0 1370900 -312.64634 -312.64634 2.5757175 6.1101652 -7.687876 9.3048635 -312.64634 0 1371000 -312.64636 -312.64636 -0.72698337 -0.20559749 -0.0048346774 -1.9705179 -312.64636 0 1371100 -312.64636 -312.64636 -1.2225428 -1.5326586 -0.10172265 -2.0332472 -312.64636 0 1371200 -312.64636 -312.64636 -0.063659315 -0.14527968 -0.67240873 0.62671047 -312.64636 0 1371300 -312.64636 -312.64636 -0.00054165802 -0.0042968185 0.0020225572 0.00064928725 -312.64636 0 1371400 -312.64636 -312.64636 -3.5010194e-05 -7.0043763e-05 0.00012730223 -0.00016228905 -312.64636 0 1371495 -312.64636 -312.64636 3.9321679e-06 3.8065661e-06 4.1664067e-06 3.8235308e-06 -312.64636 0 Loop time of 10.8739 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.645909419 -312.646360693 -312.646360693 Force two-norm initial, final = 0.360833 1.08153e-08 Force max component initial, final = 0.314453 5.06043e-09 Final line search alpha, max atom move = 1 5.06043e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9241 | 9.9241 | 9.9241 | 0.0 | 91.27 Neigh | 0.12944 | 0.12944 | 0.12944 | 0.0 | 1.19 Comm | 0.33061 | 0.33061 | 0.33061 | 0.0 | 3.04 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 0.4882 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 41 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 : 1371495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371495 -312.69435 -312.69435 -61.236953 216.24686 -88.475306 -311.48241 -312.69435 0 1371500 -312.69484 -312.69484 -69.681281 -22.059021 -142.59803 -44.386788 -312.69484 0 1371600 -312.6951 -312.6951 -10.420425 -13.180425 -8.633075 -9.447774 -312.6951 0 1371700 -312.69511 -312.69511 0.5442582 0.26211274 0.068010661 1.3026512 -312.69511 0 1371800 -312.69511 -312.69511 0.15989272 -0.16812555 0.067353559 0.58045016 -312.69511 0 1371900 -312.69511 -312.69511 -0.14251673 -0.36552741 0.0092743271 -0.071297109 -312.69511 0 1372000 -312.69511 -312.69511 2.751474e-05 -0.00060789801 0.00040167431 0.00028876792 -312.69511 0 1372006 -312.69511 -312.69511 0.00011856454 0.00012023469 0.00012181888 0.00011364005 -312.69511 0 Loop time of 9.12643 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.694352561 -312.695112991 -312.695112991 Force two-norm initial, final = 0.485025 3.29483e-07 Force max component initial, final = 0.378299 1.4795e-07 Final line search alpha, max atom move = 1 1.4795e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7518 | 7.7518 | 7.7518 | 0.0 | 84.94 Neigh | 0.78989 | 0.78989 | 0.78989 | 0.0 | 8.66 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 1.28 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.01 Other | | 0.4666 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 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 : 1372006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372006 -312.75301 -312.75301 -99.765733 203.39317 -119.46006 -383.23031 -312.75301 0 1372100 -312.75417 -312.75417 0.94849228 1.2692086 0.69417506 0.88209317 -312.75417 0 1372200 -312.75418 -312.75418 -0.15832964 -0.057448377 -0.28130477 -0.13623577 -312.75418 0 1372300 -312.75418 -312.75418 0.015618862 -0.045875833 0.035623653 0.057108766 -312.75418 0 1372314 -312.75418 -312.75418 0.016998029 -0.017528278 0.022615136 0.045907229 -312.75418 0 Loop time of 5.34 on 1 procs for 308 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.753009677 -312.754175301 -312.754175301 Force two-norm initial, final = 0.562648 7.30192e-05 Force max component initial, final = 0.465392 5.57534e-05 Final line search alpha, max atom move = 1 5.57534e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7923 | 4.7923 | 4.7923 | 0.0 | 89.74 Neigh | 0.19681 | 0.19681 | 0.19681 | 0.0 | 3.69 Comm | 0.15739 | 0.15739 | 0.15739 | 0.0 | 2.95 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.01 Other | | 0.1927 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372314 -312.81852 -312.81852 -80.171275 306.25748 -132.75206 -414.01924 -312.81852 0 1372400 -312.81993 -312.81993 -0.86902489 -2.320838 -0.27911061 -0.0071260321 -312.81993 0 1372500 -312.81994 -312.81994 -0.60070399 -0.15903117 -0.74656076 -0.89652005 -312.81994 0 1372600 -312.81994 -312.81994 -0.92833149 -0.0029839468 -2.6020731 -0.1799374 -312.81994 0 1372700 -312.81994 -312.81994 0.068435115 -0.069456807 0.14310612 0.13165603 -312.81994 0 1372750 -312.81994 -312.81994 0.0051153329 0.0016594193 0.0070280288 0.0066585507 -312.81994 0 Loop time of 7.56735 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.81851822 -312.819940165 -312.819940165 Force two-norm initial, final = 0.662055 2.23816e-05 Force max component initial, final = 0.502705 8.53365e-06 Final line search alpha, max atom move = 1 8.53365e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4964 | 6.4964 | 6.4964 | 0.0 | 85.85 Neigh | 0.38064 | 0.38064 | 0.38064 | 0.0 | 5.03 Comm | 0.14584 | 0.14584 | 0.14584 | 0.0 | 1.93 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.01 Other | | 0.5435 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372750 -312.88608 -312.88608 -81.719262 334.70144 -134.39652 -445.46271 -312.88608 0 1372800 -312.88754 -312.88754 -33.393709 -22.114457 -11.358601 -66.708068 -312.88754 0 1372900 -312.88768 -312.88768 0.9441203 -13.202341 6.4013395 9.633362 -312.88768 0 1373000 -312.88769 -312.88769 -0.89019576 -2.3602264 -0.69178443 0.3814235 -312.88769 0 1373100 -312.88769 -312.88769 -0.014373955 -0.021487546 -0.043902727 0.022268408 -312.88769 0 1373200 -312.88769 -312.88769 -0.01907888 0.0017578815 -0.039217051 -0.019777469 -312.88769 0 1373300 -312.88769 -312.88769 0.004779692 0.008281579 0.0014211272 0.0046363697 -312.88769 0 1373336 -312.88769 -312.88769 -0.00024202746 -0.00030591716 -0.00037152492 -4.8640286e-05 -312.88769 0 Loop time of 10.185 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.886083848 -312.887685191 -312.887685191 Force two-norm initial, final = 0.711916 7.61032e-07 Force max component initial, final = 0.540816 4.51059e-07 Final line search alpha, max atom move = 1 4.51059e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8786 | 8.8786 | 8.8786 | 0.0 | 87.17 Neigh | 0.44286 | 0.44286 | 0.44286 | 0.0 | 4.35 Comm | 0.26578 | 0.26578 | 0.26578 | 0.0 | 2.61 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.21 Other | | 0.5759 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373336 -312.95054 -312.95054 -90.898467 313.4903 -163.16176 -423.02394 -312.95054 0 1373400 -312.95196 -312.95196 10.886233 8.7450036 11.760186 12.153509 -312.95196 0 1373500 -312.95201 -312.95201 -0.87221636 -1.679265 0.058433888 -0.99581796 -312.95201 0 1373600 -312.95201 -312.95201 0.047229154 -0.20455064 0.10469493 0.24154316 -312.95201 0 1373700 -312.95201 -312.95201 0.19051336 0.17615139 0.17825081 0.21713787 -312.95201 0 1373800 -312.95201 -312.95201 0.00010774063 -0.0013337734 -0.0034994632 0.0051564585 -312.95201 0 1373900 -312.95201 -312.95201 0.00024659806 0.00057753829 -0.00015828159 0.00032053748 -312.95201 0 1373955 -312.95201 -312.95201 -6.8927244e-09 -1.2128201e-06 8.8295515e-07 3.0918674e-07 -312.95201 0 Loop time of 10.4863 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.950537436 -312.952011169 -312.952011169 Force two-norm initial, final = 0.684336 9.4605e-09 Force max component initial, final = 0.513499 1.9423e-09 Final line search alpha, max atom move = 1 1.9423e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3483 | 9.3483 | 9.3483 | 0.0 | 89.15 Neigh | 0.30782 | 0.30782 | 0.30782 | 0.0 | 2.94 Comm | 0.2272 | 0.2272 | 0.2272 | 0.0 | 2.17 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.6015 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 1373955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373955 -313.00422 -313.00422 -76.798789 276.694 -175.01607 -332.07429 -313.00422 0 1374000 -313.00524 -313.00524 -10.807462 0.92252607 -71.644986 38.300074 -313.00524 0 1374100 -313.00531 -313.00531 -8.0613555 -7.4450049 -7.4708491 -9.2682126 -313.00531 0 1374200 -313.00531 -313.00531 1.3318877 1.4670179 0.68489085 1.8437545 -313.00531 0 1374300 -313.00532 -313.00532 -0.15061048 0.14562422 0.20300594 -0.80046159 -313.00532 0 1374400 -313.00532 -313.00532 -0.36126127 -0.18562413 0.30578114 -1.2039408 -313.00532 0 1374500 -313.00532 -313.00532 -0.07027615 0.21268256 -0.022467835 -0.40104318 -313.00532 0 1374600 -313.00532 -313.00532 -0.0018543681 -0.0020700023 0.00071362105 -0.0042067232 -313.00532 0 1374700 -313.00532 -313.00532 -1.4994483e-05 -0.00028057135 -0.00013136912 0.00036695702 -313.00532 0 1374784 -313.00532 -313.00532 -2.6710825e-09 -1.618623e-07 -7.0430498e-08 2.2427955e-07 -313.00532 0 Loop time of 13.938 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.004220517 -313.005315855 -313.005315855 Force two-norm initial, final = 0.578687 1.71353e-09 Force max component initial, final = 0.403043 3.33367e-10 Final line search alpha, max atom move = 1 3.33367e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.498 | 12.498 | 12.498 | 0.0 | 89.67 Neigh | 0.37567 | 0.37567 | 0.37567 | 0.0 | 2.70 Comm | 0.21983 | 0.21983 | 0.21983 | 0.0 | 1.58 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.017941 | 0.017941 | 0.017941 | 0.0 | 0.13 Other | | 0.8257 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 1374784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374784 -313.04136 -313.04136 -30.265394 264.7999 -156.91566 -198.68042 -313.04136 0 1374800 -313.04177 -313.04177 -7.5860106 -2.0933309 -10.874991 -9.7897102 -313.04177 0 1374900 -313.04183 -313.04183 0.31702645 -0.058592616 0.77356753 0.23610444 -313.04183 0 1375000 -313.04183 -313.04183 1.7247544 1.1786062 1.4439907 2.5516662 -313.04183 0 1375100 -313.04183 -313.04183 -0.15362367 -0.25523036 -0.10011099 -0.10552966 -313.04183 0 1375200 -313.04183 -313.04183 0.0082308493 0.047015252 -0.032414334 0.010091631 -313.04183 0 1375300 -313.04183 -313.04183 1.4116382e-05 2.799527e-05 -5.382514e-06 1.9736391e-05 -313.04183 0 1375400 -313.04183 -313.04183 1.0076775e-07 8.4018999e-07 -1.7224831e-06 1.1845963e-06 -313.04183 0 1375500 -313.04183 -313.04183 -3.2228617e-09 -2.4397155e-09 -3.4468062e-09 -3.7820635e-09 -313.04183 0 1375569 -313.04183 -313.04183 -2.5748077e-09 -2.280566e-09 -8.9187801e-10 -4.5519791e-09 -313.04183 0 Loop time of 13.0944 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.04135884 -313.041831055 -313.041831055 Force two-norm initial, final = 0.452054 6.54337e-12 Force max component initial, final = 0.321338 5.52437e-12 Final line search alpha, max atom move = 1 5.52437e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.787 | 11.787 | 11.787 | 0.0 | 90.01 Neigh | 0.19066 | 0.19066 | 0.19066 | 0.0 | 1.46 Comm | 0.3573 | 0.3573 | 0.3573 | 0.0 | 2.73 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 0.7579 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 41 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 : 1375569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375569 -313.05513 -313.05513 -56.306648 167.94273 -153.32065 -183.54202 -313.05513 0 1375600 -313.05533 -313.05533 -8.4600342 -5.3928204 -6.4123777 -13.574904 -313.05533 0 1375700 -313.05536 -313.05536 -1.5979299 -1.4468012 -2.2770521 -1.0699363 -313.05536 0 1375800 -313.05536 -313.05536 0.24254489 0.13662186 0.097903285 0.49310951 -313.05536 0 1375900 -313.05537 -313.05537 -0.018635623 -0.072156052 -0.25773413 0.27398332 -313.05537 0 1376000 -313.05537 -313.05537 0.074727768 -0.1634026 0.40938517 -0.021799269 -313.05537 0 1376080 -313.05537 -313.05537 -0.00040718967 0.012041225 -0.0010796789 -0.012183115 -313.05537 0 Loop time of 8.70461 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.055127801 -313.055365145 -313.055365145 Force two-norm initial, final = 0.356891 2.32877e-05 Force max component initial, final = 0.22272 1.47843e-05 Final line search alpha, max atom move = 1 1.47843e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8132 | 7.8132 | 7.8132 | 0.0 | 89.76 Neigh | 0.23624 | 0.23624 | 0.23624 | 0.0 | 2.71 Comm | 0.27509 | 0.27509 | 0.27509 | 0.0 | 3.16 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.041773 | 0.041773 | 0.041773 | 0.0 | 0.48 Other | | 0.3382 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 1376080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376080 -313.04179 -313.04179 43.615271 137.497 -119.03806 112.38687 -313.04179 0 1376100 -313.04189 -313.04189 8.6213815 8.6815551 9.1778969 8.0046924 -313.04189 0 1376200 -313.0419 -313.0419 -0.11374504 -0.037388048 -0.2694925 -0.034354587 -313.0419 0 1376300 -313.0419 -313.0419 0.055545064 -0.19733951 0.178697 0.1852777 -313.0419 0 1376400 -313.0419 -313.0419 0.042721955 0.00096891383 -0.024652415 0.15184937 -313.0419 0 1376500 -313.0419 -313.0419 -0.0035919948 -0.047319591 0.011286144 0.025257462 -313.0419 0 1376600 -313.0419 -313.0419 -0.00015677948 -0.00010629469 -0.00014848268 -0.00021556107 -313.0419 0 1376700 -313.0419 -313.0419 -3.5344144e-07 -3.8607833e-07 -2.8909013e-07 -3.8515585e-07 -313.0419 0 1376753 -313.0419 -313.0419 1.8642095e-09 1.4066706e-08 1.3421939e-08 -2.1896016e-08 -313.0419 0 Loop time of 11.1983 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.041792772 -313.041902998 -313.041902998 Force two-norm initial, final = 0.261922 7.17669e-11 Force max component initial, final = 0.166834 2.65676e-11 Final line search alpha, max atom move = 1 2.65676e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.285 | 10.285 | 10.285 | 0.0 | 91.85 Neigh | 0.081973 | 0.081973 | 0.081973 | 0.0 | 0.73 Comm | 0.28876 | 0.28876 | 0.28876 | 0.0 | 2.58 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.19 Other | | 0.5202 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376753 -312.99905 -312.99905 53.348736 6.5175869 -108.67176 262.20038 -312.99905 0 1376800 -312.99962 -312.99962 -3.8774215 13.477175 -23.037468 -2.0719718 -312.99962 0 1376900 -312.99965 -312.99965 -0.66669127 -2.9937662 -2.827311 3.8210034 -312.99965 0 1377000 -312.99965 -312.99965 -0.83334221 -0.52303354 0.74149033 -2.7184834 -312.99965 0 1377100 -312.99965 -312.99965 -0.016788656 -0.0061366648 -0.03081457 -0.013414734 -312.99965 0 1377200 -312.99965 -312.99965 -0.009663175 -0.042829706 -0.01099165 0.024831831 -312.99965 0 1377300 -312.99965 -312.99965 -0.0035096729 -0.0032228779 -0.0034969011 -0.0038092397 -312.99965 0 1377360 -312.99965 -312.99965 -4.626012e-05 -4.3805373e-05 -1.0356939e-05 -8.4618046e-05 -312.99965 0 Loop time of 10.2647 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.999049561 -312.999651168 -312.999651168 Force two-norm initial, final = 0.35747 1.35915e-07 Force max component initial, final = 0.318163 1.02669e-07 Final line search alpha, max atom move = 1 1.02669e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0875 | 9.0875 | 9.0875 | 0.0 | 88.53 Neigh | 0.3413 | 0.3413 | 0.3413 | 0.0 | 3.32 Comm | 0.15316 | 0.15316 | 0.15316 | 0.0 | 1.49 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.01 Other | | 0.6813 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377360 -312.93015 -312.93015 126.86284 -53.472113 -64.313496 498.37412 -312.93015 0 1377400 -312.93178 -312.93178 20.209894 3.4816365 42.284826 14.86322 -312.93178 0 1377500 -312.93185 -312.93185 -3.5834725 -2.3520308 -1.9573642 -6.4410225 -312.93185 0 1377600 -312.93186 -312.93186 -3.9370759 -6.6534638 -3.4892435 -1.6685203 -312.93186 0 1377700 -312.93186 -312.93186 0.70911522 1.1270575 0.40509479 0.59519335 -312.93186 0 1377800 -312.93186 -312.93186 -0.049617692 -0.046215153 -0.056228179 -0.046409743 -312.93186 0 1377900 -312.93186 -312.93186 -9.8932352e-05 -0.00089139125 0.00025042668 0.00034416752 -312.93186 0 1377924 -312.93186 -312.93186 -2.8195038e-05 -0.00013794504 -0.00028037066 0.00033373058 -312.93186 0 Loop time of 9.59026 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.930152299 -312.931859479 -312.931859479 Force two-norm initial, final = 0.633736 8.15943e-07 Force max component initial, final = 0.604801 4.04946e-07 Final line search alpha, max atom move = 1 4.04946e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7166 | 8.7166 | 8.7166 | 0.0 | 90.89 Neigh | 0.17252 | 0.17252 | 0.17252 | 0.0 | 1.80 Comm | 0.19191 | 0.19191 | 0.19191 | 0.0 | 2.00 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 Other | | 0.5078 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377924 -312.84142 -312.84142 179.76258 -125.17577 -9.3291881 673.79269 -312.84142 0 1378000 -312.84436 -312.84436 -1.5702486 0.89964783 -1.9358182 -3.6745755 -312.84436 0 1378100 -312.84441 -312.84441 -1.5770666 0.77141373 -0.51618613 -4.9864274 -312.84441 0 1378200 -312.84441 -312.84441 -0.54324845 -0.33270328 -1.2485681 -0.048473988 -312.84441 0 1378300 -312.84441 -312.84441 -0.015804541 -0.030148428 0.030731957 -0.047997152 -312.84441 0 1378400 -312.84441 -312.84441 0.044681158 0.05838995 0.060970136 0.014683388 -312.84441 0 1378436 -312.84441 -312.84441 -0.01700759 -0.018798464 -0.00032031347 -0.031903993 -312.84441 0 Loop time of 8.98459 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.841419028 -312.844413273 -312.844413273 Force two-norm initial, final = 0.857508 4.53196e-05 Force max component initial, final = 0.817825 3.8719e-05 Final line search alpha, max atom move = 1 3.8719e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7234 | 7.7234 | 7.7234 | 0.0 | 85.96 Neigh | 0.56735 | 0.56735 | 0.56735 | 0.0 | 6.31 Comm | 0.19325 | 0.19325 | 0.19325 | 0.0 | 2.15 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.01 Other | | 0.4994 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25238 ave 25238 max 25238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25238 Ave neighs/atom = 217.569 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 : 1378436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378436 -312.7409 -312.7409 142.05893 -228.12924 -8.8255188 663.13154 -312.7409 0 1378500 -312.7442 -312.7442 -5.1106511 27.491003 -34.270398 -8.5525575 -312.7442 0 1378600 -312.74428 -312.74428 0.14292543 0.11858008 -0.58970636 0.89990257 -312.74428 0 1378700 -312.74428 -312.74428 -0.073959819 -0.33034402 -0.2774662 0.38593076 -312.74428 0 1378800 -312.74428 -312.74428 0.0020631005 -0.00043297572 0.01071503 -0.0040927528 -312.74428 0 1378900 -312.74428 -312.74428 0.035725899 0.067416852 0.02516163 0.014599215 -312.74428 0 1379000 -312.74428 -312.74428 0.014905372 0.0049848437 0.022843199 0.016888073 -312.74428 0 1379100 -312.74428 -312.74428 0.0017422481 0.0015755749 0.0028128322 0.0008383371 -312.74428 0 1379143 -312.74428 -312.74428 -0.00065545015 -0.0032504731 -0.0020522838 0.0033364064 -312.74428 0 Loop time of 12.0501 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.74089607 -312.744277054 -312.744277054 Force two-norm initial, final = 0.883182 7.27969e-06 Force max component initial, final = 0.805118 4.05014e-06 Final line search alpha, max atom move = 1 4.05014e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.804 | 10.804 | 10.804 | 0.0 | 89.66 Neigh | 0.39548 | 0.39548 | 0.39548 | 0.0 | 3.28 Comm | 0.24193 | 0.24193 | 0.24193 | 0.0 | 2.01 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.01 Other | | 0.6074 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 78 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 : 1379143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379143 -312.63371 -312.63371 125.06006 -288.85311 -44.922606 708.9559 -312.63371 0 1379200 -312.6373 -312.6373 -5.2168796 26.357048 16.30002 -58.307707 -312.6373 0 1379300 -312.63745 -312.63745 -11.919004 -7.9482205 -7.4758064 -20.332985 -312.63745 0 1379400 -312.63746 -312.63746 -0.46192987 -0.74869668 0.49022672 -1.1273196 -312.63746 0 1379500 -312.63746 -312.63746 0.055570399 0.073160548 0.014591209 0.07895944 -312.63746 0 1379600 -312.63746 -312.63746 0.0069945793 0.11855407 -0.051041307 -0.046529027 -312.63746 0 1379700 -312.63746 -312.63746 0.018936672 0.0043285212 -0.0032743688 0.055755864 -312.63746 0 1379800 -312.63746 -312.63746 0.0077404272 0.016646019 0.0078240172 -0.0012487541 -312.63746 0 1379823 -312.63746 -312.63746 -0.00067156164 -0.00041178348 -0.0014637573 -0.00013914416 -312.63746 0 Loop time of 11.7505 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.63370738 -312.637459549 -312.637459549 Force two-norm initial, final = 0.963838 2.84879e-06 Force max component initial, final = 0.860966 1.77787e-06 Final line search alpha, max atom move = 1 1.77787e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.38 | 10.38 | 10.38 | 0.0 | 88.34 Neigh | 0.5881 | 0.5881 | 0.5881 | 0.0 | 5.00 Comm | 0.24239 | 0.24239 | 0.24239 | 0.0 | 2.06 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.18 Other | | 0.5178 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1379823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379823 -312.52592 -312.52592 114.6969 -313.36167 -60.882553 718.33491 -312.52592 0 1379900 -312.52956 -312.52956 -1.184364 12.628233 -10.568417 -5.6129079 -312.52956 0 1380000 -312.52962 -312.52962 -1.6627553 -2.7093634 -1.1597513 -1.1191511 -312.52962 0 1380100 -312.52962 -312.52962 -0.38317907 -0.1580349 -0.0060058941 -0.98549643 -312.52962 0 1380200 -312.52963 -312.52963 0.060850228 1.2883966 -0.7738569 -0.33198906 -312.52963 0 1380300 -312.52963 -312.52963 0.13231919 0.14484399 0.13824629 0.11386728 -312.52963 0 1380400 -312.52963 -312.52963 4.8679861e-06 0.00019768282 0.00039045543 -0.00057353429 -312.52963 0 1380500 -312.52963 -312.52963 -3.3744531e-05 -4.4297543e-05 -1.7143792e-05 -3.9792257e-05 -312.52963 0 1380600 -312.52963 -312.52963 4.4840236e-08 5.2040236e-08 5.3743287e-08 2.8737185e-08 -312.52963 0 1380700 -312.52963 -312.52963 1.0283646e-08 1.6576677e-08 8.1143134e-10 1.346283e-08 -312.52963 0 1380757 -312.52963 -312.52963 -1.8132183e-09 -9.8324054e-09 6.2708577e-09 -1.8781073e-09 -312.52963 0 Loop time of 15.7008 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.525917148 -312.52962651 -312.52962651 Force two-norm initial, final = 0.986667 1.44486e-11 Force max component initial, final = 0.872543 1.19485e-11 Final line search alpha, max atom move = 1 1.19485e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.158 | 14.158 | 14.158 | 0.0 | 90.17 Neigh | 0.28091 | 0.28091 | 0.28091 | 0.0 | 1.79 Comm | 0.30985 | 0.30985 | 0.30985 | 0.0 | 1.97 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 0.01 Other | | 0.9496 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 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 : 1380757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380757 -312.4231 -312.4231 163.90765 -247.23722 7.6058792 731.35431 -312.4231 0 1380800 -312.42651 -312.42651 10.53753 -6.9986545 18.727975 19.88327 -312.42651 0 1380900 -312.42668 -312.42668 2.5031199 4.7559069 1.120735 1.6327178 -312.42668 0 1381000 -312.42669 -312.42669 0.74348518 -0.17200781 2.8326381 -0.43017478 -312.42669 0 1381100 -312.42669 -312.42669 -0.28389801 0.065123868 -0.31223586 -0.60458204 -312.42669 0 1381200 -312.42669 -312.42669 -0.0024100223 -0.28053364 -0.39711207 0.67041564 -312.42669 0 1381300 -312.42669 -312.42669 0.058783489 0.05932849 -0.0057538554 0.12277583 -312.42669 0 1381400 -312.42669 -312.42669 0.0050401215 0.0044646275 -0.013524527 0.024180264 -312.42669 0 1381500 -312.42669 -312.42669 0.00063717158 0.0096500907 -0.0054118101 -0.0023267658 -312.42669 0 1381600 -312.42669 -312.42669 2.1922264e-06 2.0200352e-06 2.4546174e-06 2.1020265e-06 -312.42669 0 1381691 -312.42669 -312.42669 -9.4427329e-09 -1.7930155e-08 -4.4945003e-09 -5.9035432e-09 -312.42669 0 Loop time of 15.8526 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.423100409 -312.426687381 -312.426687381 Force two-norm initial, final = 0.968786 3.73676e-11 Force max component initial, final = 0.888525 2.17936e-11 Final line search alpha, max atom move = 1 2.17936e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.237 | 14.237 | 14.237 | 0.0 | 89.81 Neigh | 0.40687 | 0.40687 | 0.40687 | 0.0 | 2.57 Comm | 0.37353 | 0.37353 | 0.37353 | 0.0 | 2.36 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.01838 | 0.01838 | 0.01838 | 0.0 | 0.12 Other | | 0.8167 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 1381691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381691 -312.33127 -312.33127 217.60893 -192.71678 45.115655 800.42791 -312.33127 0 1381700 -312.33378 -312.33378 -124.17263 -141.64989 17.015768 -247.88377 -312.33378 0 1381800 -312.33474 -312.33474 32.279337 42.185837 27.398598 27.253576 -312.33474 0 1381900 -312.33475 -312.33475 0.017169654 -1.5606301 1.0298289 0.58231018 -312.33475 0 1382000 -312.33476 -312.33476 -0.79651291 0.83514447 -0.6002955 -2.6243877 -312.33476 0 1382100 -312.33476 -312.33476 0.14223565 -0.20576948 0.24569925 0.38677718 -312.33476 0 1382200 -312.33476 -312.33476 -0.0031813008 -0.044314462 -0.024083187 0.058853747 -312.33476 0 1382300 -312.33476 -312.33476 -0.0039537296 -0.0048692479 -0.013140213 0.0061482718 -312.33476 0 1382330 -312.33476 -312.33476 0.0019438862 0.0043280937 0.0028470946 -0.0013435298 -312.33476 0 Loop time of 10.9792 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.331270898 -312.334756552 -312.334756552 Force two-norm initial, final = 1.02713 1.24616e-05 Force max component initial, final = 0.972694 5.26221e-06 Final line search alpha, max atom move = 1 5.26221e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8586 | 9.8586 | 9.8586 | 0.0 | 89.79 Neigh | 0.44198 | 0.44198 | 0.44198 | 0.0 | 4.03 Comm | 0.14126 | 0.14126 | 0.14126 | 0.0 | 1.29 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.01 Other | | 0.5358 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 1382330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382330 -312.25454 -312.25454 171.56705 -204.67912 45.899536 673.48074 -312.25454 0 1382400 -312.25697 -312.25697 3.2162981 3.4967483 7.9053264 -1.7531805 -312.25697 0 1382500 -312.25705 -312.25705 -2.9530798 -10.182797 2.3114013 -0.98784359 -312.25705 0 1382600 -312.25706 -312.25706 0.13302622 4.3981963 -1.3806165 -2.6185011 -312.25706 0 1382700 -312.25706 -312.25706 1.2570665 0.27944463 1.172714 2.319041 -312.25706 0 1382800 -312.25706 -312.25706 0.10928415 0.16876077 0.10506343 0.054028242 -312.25706 0 1382900 -312.25706 -312.25706 0.083355836 0.11085972 0.056198188 0.083009598 -312.25706 0 1383000 -312.25706 -312.25706 0.022517867 0.036356087 0.017637495 0.013560019 -312.25706 0 1383080 -312.25706 -312.25706 7.681005e-05 0.0001461628 -4.8409279e-06 8.9108277e-05 -312.25706 0 Loop time of 13.0576 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.254538343 -312.257058884 -312.257058884 Force two-norm initial, final = 0.878452 2.13445e-06 Force max component initial, final = 0.8187 4.60608e-07 Final line search alpha, max atom move = 1 4.60608e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.321 | 11.321 | 11.321 | 0.0 | 86.70 Neigh | 0.7374 | 0.7374 | 0.7374 | 0.0 | 5.65 Comm | 0.30101 | 0.30101 | 0.30101 | 0.0 | 2.31 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.01 Other | | 0.6967 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 130 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 : 1383080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383080 -312.19407 -312.19407 109.19402 -124.52162 18.330868 433.7728 -312.19407 0 1383100 -312.1952 -312.1952 -5.6986325 -30.960598 -75.885667 89.750368 -312.1952 0 1383200 -312.19536 -312.19536 0.0045219749 -0.24669163 -0.46287272 0.72313028 -312.19536 0 1383300 -312.19536 -312.19536 0.40339644 0.19806781 0.68074943 0.33137208 -312.19536 0 1383400 -312.19536 -312.19536 -0.0068190627 -0.095830435 -0.025264986 0.10063823 -312.19536 0 1383500 -312.19536 -312.19536 -0.0029495757 0.0059218728 -0.0046914277 -0.010079172 -312.19536 0 1383600 -312.19536 -312.19536 -1.7919183e-05 -0.00012140163 7.7203022e-05 -9.5589454e-06 -312.19536 0 1383700 -312.19536 -312.19536 -2.7836883e-08 3.5279803e-07 -1.0110281e-07 -3.3520587e-07 -312.19536 0 1383800 -312.19536 -312.19536 1.9364313e-08 2.1278937e-09 4.334197e-08 1.2623076e-08 -312.19536 0 1383812 -312.19536 -312.19536 1.7775752e-08 3.1267618e-08 -1.6987395e-08 3.9047033e-08 -312.19536 0 Loop time of 12.2619 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.194074599 -312.195361828 -312.195361828 Force two-norm initial, final = 0.568663 6.47811e-11 Force max component initial, final = 0.527448 4.74774e-11 Final line search alpha, max atom move = 1 4.74774e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.108 | 11.108 | 11.108 | 0.0 | 90.59 Neigh | 0.25791 | 0.25791 | 0.25791 | 0.0 | 2.10 Comm | 0.19247 | 0.19247 | 0.19247 | 0.0 | 1.57 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.7016 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 1383812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383812 -312.15026 -312.15026 5.7794046 -221.00631 -26.595315 264.93984 -312.15026 0 1383900 -312.15081 -312.15081 0.60389476 0.35074123 -2.2263879 3.6873309 -312.15081 0 1384000 -312.15082 -312.15082 0.49348929 0.22737626 1.3728794 -0.11978781 -312.15082 0 1384100 -312.15082 -312.15082 0.17108702 0.45130278 0.65296638 -0.5910081 -312.15082 0 1384200 -312.15082 -312.15082 -0.0093143051 0.017947607 -0.25025613 0.2043656 -312.15082 0 1384300 -312.15082 -312.15082 0.0050440754 0.013923097 0.010273714 -0.0090645842 -312.15082 0 1384400 -312.15082 -312.15082 0.0012268303 0.0021475324 -0.0031755429 0.0047085013 -312.15082 0 1384436 -312.15082 -312.15082 0.001678006 0.0032707964 0.0048177388 -0.0030545171 -312.15082 0 Loop time of 10.4692 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.150258522 -312.150820294 -312.150820294 Force two-norm initial, final = 0.432169 8.10721e-06 Force max component initial, final = 0.322212 5.85918e-06 Final line search alpha, max atom move = 1 5.85918e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5059 | 9.5059 | 9.5059 | 0.0 | 90.80 Neigh | 0.21045 | 0.21045 | 0.21045 | 0.0 | 2.01 Comm | 0.21444 | 0.21444 | 0.21444 | 0.0 | 2.05 Output | 0.020622 | 0.020622 | 0.020622 | 0.0 | 0.20 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.01 Other | | 0.5166 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 40 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 : 1384436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384436 -312.12527 -312.12527 33.419442 -59.468447 6.46979 153.25698 -312.12527 0 1384500 -312.12546 -312.12546 -0.47761107 1.0850044 -0.52737104 -1.9904665 -312.12546 0 1384600 -312.12547 -312.12547 -0.13734382 -0.30342929 -0.38892582 0.28032365 -312.12547 0 1384700 -312.12547 -312.12547 -0.071683265 -0.023528566 -7.7133105e-05 -0.1914441 -312.12547 0 1384800 -312.12547 -312.12547 0.0081921565 -0.025013227 0.073651213 -0.024061517 -312.12547 0 1384900 -312.12547 -312.12547 0.00048121474 -0.00038146392 0.0012235904 0.00060151775 -312.12547 0 1385000 -312.12547 -312.12547 7.7430386e-07 1.274906e-06 4.8176055e-07 5.6624497e-07 -312.12547 0 1385100 -312.12547 -312.12547 -8.6489937e-09 7.6042727e-09 -2.1504789e-08 -1.2046465e-08 -312.12547 0 1385182 -312.12547 -312.12547 3.1657693e-09 -4.5851511e-09 1.7132429e-08 -3.04997e-09 -312.12547 0 Loop time of 12.3979 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.125274023 -312.125466871 -312.125466871 Force two-norm initial, final = 0.20892 2.6633e-11 Force max component initial, final = 0.186393 2.08374e-11 Final line search alpha, max atom move = 1 2.08374e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.297 | 11.297 | 11.297 | 0.0 | 91.12 Neigh | 0.077955 | 0.077955 | 0.077955 | 0.0 | 0.63 Comm | 0.25305 | 0.25305 | 0.25305 | 0.0 | 2.04 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.01 Other | | 0.7685 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 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 : 1385182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385182 -312.11909 -312.11909 8.4483188 -22.2995 3.422074 44.222382 -312.11909 0 1385200 -312.11911 -312.11911 0.87027835 1.1607247 0.57643994 0.87367041 -312.11911 0 1385300 -312.11911 -312.11911 -0.63513499 0.073103254 -1.8003584 -0.17814988 -312.11911 0 1385400 -312.11911 -312.11911 -0.73174509 -0.53235515 -0.55945525 -1.1034249 -312.11911 0 1385500 -312.11911 -312.11911 -0.34558987 -0.60129563 -0.36377456 -0.071699431 -312.11911 0 1385600 -312.11911 -312.11911 -0.014539509 0.043344082 -0.089919472 0.0029568632 -312.11911 0 1385699 -312.11911 -312.11911 -0.026149792 -0.014202941 -0.030894345 -0.033352089 -312.11911 0 Loop time of 8.47431 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.119086331 -312.119107956 -312.119107956 Force two-norm initial, final = 0.063278 5.9978e-05 Force max component initial, final = 0.0537868 4.05652e-05 Final line search alpha, max atom move = 1 4.05652e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7439 | 7.7439 | 7.7439 | 0.0 | 91.38 Neigh | 0.019778 | 0.019778 | 0.019778 | 0.0 | 0.23 Comm | 0.18597 | 0.18597 | 0.18597 | 0.0 | 2.19 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.01 Other | | 0.5234 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385699 -312.13142 -312.13142 -55.902479 -36.930047 -5.6373479 -125.14004 -312.13142 0 1385700 -312.13142 -312.13142 16.005576 16.873349 30.929145 0.21423429 -312.13142 0 1385800 -312.13152 -312.13152 0.047912482 2.7567683 -2.444895 -0.16813589 -312.13152 0 1385900 -312.13153 -312.13153 1.3693172 -1.5705215 2.7078037 2.9706695 -312.13153 0 1386000 -312.13153 -312.13153 0.29650357 0.55715724 -0.24699645 0.5793499 -312.13153 0 1386100 -312.13153 -312.13153 0.012227261 0.018287441 -0.01265461 0.031048954 -312.13153 0 1386115 -312.13153 -312.13153 -0.0038750647 -0.0056330451 -0.0052593861 -0.00073276284 -312.13153 0 Loop time of 6.9881 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.131415259 -312.131526597 -312.131526597 Force two-norm initial, final = 0.163386 1.00505e-05 Force max component initial, final = 0.152208 6.85111e-06 Final line search alpha, max atom move = 1 6.85111e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3308 | 6.3308 | 6.3308 | 0.0 | 90.59 Neigh | 0.18608 | 0.18608 | 0.18608 | 0.0 | 2.66 Comm | 0.06447 | 0.06447 | 0.06447 | 0.0 | 0.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.01 Other | | 0.4057 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386115 -312.16342 -312.16342 -95.694199 34.505553 1.4714569 -323.05961 -312.16342 0 1386200 -312.16401 -312.16401 -23.774277 -46.809426 -18.906529 -5.6068757 -312.16401 0 1386300 -312.16406 -312.16406 -1.8495669 -5.0741891 -4.0278718 3.5533601 -312.16406 0 1386400 -312.16406 -312.16406 2.4132332 -2.6766591 2.548725 7.3676338 -312.16406 0 1386500 -312.16407 -312.16407 -0.15780007 -0.029710391 0.092014234 -0.53570406 -312.16407 0 1386600 -312.16407 -312.16407 0.1816992 0.06779244 0.25811927 0.21918589 -312.16407 0 1386700 -312.16407 -312.16407 -0.014070576 -0.0040144023 -0.033920373 -0.0042769542 -312.16407 0 1386758 -312.16407 -312.16407 0.0057798505 0.0042929538 0.008150936 0.0048956616 -312.16407 0 Loop time of 11.2298 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.163423747 -312.164065731 -312.164065731 Force two-norm initial, final = 0.403496 1.42128e-05 Force max component initial, final = 0.392904 9.91131e-06 Final line search alpha, max atom move = 1 9.91131e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8165 | 9.8165 | 9.8165 | 0.0 | 87.41 Neigh | 0.47858 | 0.47858 | 0.47858 | 0.0 | 4.26 Comm | 0.19634 | 0.19634 | 0.19634 | 0.0 | 1.75 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.02166 | 0.02166 | 0.02166 | 0.0 | 0.19 Other | | 0.7165 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1386758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386758 -312.21499 -312.21499 -94.320666 135.40449 -1.6713365 -416.69515 -312.21499 0 1386800 -312.2159 -312.2159 -12.095461 -19.550006 20.033381 -36.769758 -312.2159 0 1386900 -312.21603 -312.21603 0.47933784 -8.9052848 -0.45527649 10.798575 -312.21603 0 1387000 -312.21604 -312.21604 0.90707096 -1.2980162 5.7047242 -1.6854952 -312.21604 0 1387100 -312.21605 -312.21605 0.81859336 0.55323841 2.6126096 -0.71006794 -312.21605 0 1387200 -312.21605 -312.21605 0.083172554 0.18170021 -0.36017542 0.42799287 -312.21605 0 1387300 -312.21605 -312.21605 -0.27491116 -0.20438461 -0.38422444 -0.23612443 -312.21605 0 1387400 -312.21605 -312.21605 0.0059301276 0.0030207311 0.049089069 -0.034319417 -312.21605 0 1387500 -312.21605 -312.21605 0.033486341 0.031787663 0.038396522 0.030274838 -312.21605 0 1387504 -312.21605 -312.21605 0.005187536 0.0042041476 0.009108838 0.0022496222 -312.21605 0 Loop time of 12.9839 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.214986749 -312.216045432 -312.216045432 Force two-norm initial, final = 0.546228 1.44506e-05 Force max component initial, final = 0.506677 1.1074e-05 Final line search alpha, max atom move = 1 1.1074e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.527 | 11.527 | 11.527 | 0.0 | 88.78 Neigh | 0.58909 | 0.58909 | 0.58909 | 0.0 | 4.54 Comm | 0.14515 | 0.14515 | 0.14515 | 0.0 | 1.12 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.17 Other | | 0.7001 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 118 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 : 1387504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387504 -312.28446 -312.28446 -103.98488 168.59249 -15.817539 -464.72959 -312.28446 0 1387600 -312.28597 -312.28597 5.9210749 3.1627719 3.8749598 10.725493 -312.28597 0 1387700 -312.28598 -312.28598 2.5002522 1.932976 2.0279252 3.5398553 -312.28598 0 1387800 -312.28598 -312.28598 -1.1196894 -1.6688491 -1.6716734 -0.018545633 -312.28598 0 1387900 -312.28598 -312.28598 -0.045794353 -0.092540624 0.0077806454 -0.052623079 -312.28598 0 1388000 -312.28598 -312.28598 0.0090042529 0.002919497 0.014114578 0.0099786836 -312.28598 0 1388100 -312.28598 -312.28598 -0.0015770701 0.010834523 -0.025947658 0.010381925 -312.28598 0 1388200 -312.28598 -312.28598 -0.00036467695 -0.00045627744 -0.00028715526 -0.00035059816 -312.28598 0 1388300 -312.28598 -312.28598 -2.6582695e-06 -2.5690465e-06 -2.9294539e-06 -2.4763081e-06 -312.28598 0 1388325 -312.28598 -312.28598 -8.0042441e-08 -9.200501e-08 -6.41842e-08 -8.3938111e-08 -312.28598 0 Loop time of 13.8315 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.284456496 -312.285977902 -312.285977902 Force two-norm initial, final = 0.621238 2.03316e-10 Force max component initial, final = 0.564962 1.11814e-10 Final line search alpha, max atom move = 1 1.11814e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.447 | 12.447 | 12.447 | 0.0 | 89.99 Neigh | 0.32197 | 0.32197 | 0.32197 | 0.0 | 2.33 Comm | 0.33624 | 0.33624 | 0.33624 | 0.0 | 2.43 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.018033 | 0.018033 | 0.018033 | 0.0 | 0.13 Other | | 0.7076 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 56 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 : 1388325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388325 -312.36818 -312.36818 -107.31688 242.29793 -11.767035 -552.48154 -312.36818 0 1388400 -312.3703 -312.3703 3.4688105 -20.352077 16.653676 14.104832 -312.3703 0 1388500 -312.37039 -312.37039 -0.79845364 -6.3746124 -5.4219481 9.4011996 -312.37039 0 1388600 -312.37039 -312.37039 -0.20742917 -1.0829328 0.033609331 0.42703594 -312.37039 0 1388700 -312.37039 -312.37039 -0.11385701 -0.071844365 -0.0090454395 -0.26068123 -312.37039 0 1388800 -312.37039 -312.37039 7.6187231e-05 -0.00018150077 0.00021870589 0.00019135657 -312.37039 0 1388872 -312.37039 -312.37039 4.3570177e-05 4.3220378e-05 3.4805619e-05 5.2684534e-05 -312.37039 0 Loop time of 9.59738 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.368179849 -312.370394786 -312.370394786 Force two-norm initial, final = 0.756945 1.23754e-07 Force max component initial, final = 0.671519 6.40435e-08 Final line search alpha, max atom move = 1 6.40435e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2095 | 8.2095 | 8.2095 | 0.0 | 85.54 Neigh | 0.54797 | 0.54797 | 0.54797 | 0.0 | 5.71 Comm | 0.23576 | 0.23576 | 0.23576 | 0.0 | 2.46 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.021504 | 0.021504 | 0.021504 | 0.0 | 0.22 Other | | 0.5825 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 1388872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388872 -312.46371 -312.46371 -93.59482 301.06219 10.581623 -592.42827 -312.46371 0 1388900 -312.46621 -312.46621 4.382545 3.2538262 7.5120278 2.381781 -312.46621 0 1389000 -312.46645 -312.46645 0.68381895 2.2032405 2.3078037 -2.4595874 -312.46645 0 1389100 -312.46645 -312.46645 -0.1511387 0.29894144 -0.22298024 -0.52937729 -312.46645 0 1389200 -312.46645 -312.46645 0.043234789 0.062118029 0.046470672 0.021115667 -312.46645 0 1389221 -312.46645 -312.46645 -7.9987413e-05 0.0039340282 -0.00093650356 -0.0032374869 -312.46645 0 Loop time of 6.19438 on 1 procs for 349 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.463706247 -312.466451042 -312.466451042 Force two-norm initial, final = 0.834613 1.23957e-05 Force max component initial, final = 0.719936 4.77875e-06 Final line search alpha, max atom move = 1 4.77875e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3259 | 5.3259 | 5.3259 | 0.0 | 85.98 Neigh | 0.40427 | 0.40427 | 0.40427 | 0.0 | 6.53 Comm | 0.20748 | 0.20748 | 0.20748 | 0.0 | 3.35 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.01 Other | | 0.2559 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389221 -312.56717 -312.56717 -88.467826 320.8217 46.157005 -632.38218 -312.56717 0 1389300 -312.57036 -312.57036 -1.4244259 -9.4979348 6.0332038 -0.80854669 -312.57036 0 1389400 -312.57038 -312.57038 2.431601 1.6020074 4.2872706 1.4055251 -312.57038 0 1389500 -312.57038 -312.57038 -0.5050961 0.38962813 -1.5762159 -0.32870053 -312.57038 0 1389600 -312.57038 -312.57038 -2.1716988 -2.0099132 -2.8572927 -1.6478905 -312.57038 0 1389700 -312.57038 -312.57038 0.08611437 0.046407403 -0.0078763607 0.21981207 -312.57038 0 1389800 -312.57038 -312.57038 0.0048605675 0.0054541143 0.0077280659 0.0013995223 -312.57038 0 1389900 -312.57038 -312.57038 -8.1362035e-05 0.00044043596 4.2643428e-06 -0.00068878641 -312.57038 0 1390000 -312.57038 -312.57038 1.8106416e-07 -6.452289e-08 -3.2444813e-08 6.4016017e-07 -312.57038 0 1390100 -312.57038 -312.57038 -9.5546616e-09 2.583692e-09 -1.0717225e-08 -2.0530451e-08 -312.57038 0 1390134 -312.57038 -312.57038 1.9408329e-09 1.5087525e-09 8.0737622e-09 -3.760016e-09 -312.57038 0 Loop time of 15.3764 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.567171457 -312.57038369 -312.57038369 Force two-norm initial, final = 0.892456 1.22096e-11 Force max component initial, final = 0.768356 9.80868e-12 Final line search alpha, max atom move = 1 9.80868e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.859 | 13.859 | 13.859 | 0.0 | 90.13 Neigh | 0.3409 | 0.3409 | 0.3409 | 0.0 | 2.22 Comm | 0.30564 | 0.30564 | 0.30564 | 0.0 | 1.99 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 0.01 Other | | 0.8684 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 1390134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390134 -312.6739 -312.6739 -117.69782 285.51819 36.088891 -674.70054 -312.6739 0 1390200 -312.6773 -312.6773 -0.35150448 -36.399526 0.37454789 34.970465 -312.6773 0 1390300 -312.67748 -312.67748 2.9064594 -0.60234839 9.3396787 -0.017952148 -312.67748 0 1390400 -312.67749 -312.67749 0.20631059 0.87030508 -0.8244869 0.57311361 -312.67749 0 1390500 -312.67749 -312.67749 -0.40394037 -0.52688091 -0.39243516 -0.29250505 -312.67749 0 1390600 -312.67749 -312.67749 0.032402912 0.14927548 0.11326223 -0.16532897 -312.67749 0 1390700 -312.67749 -312.67749 0.043472909 0.0074279242 0.036511122 0.086479682 -312.67749 0 1390744 -312.67749 -312.67749 -0.018259712 -0.058159771 -0.020031625 0.02341226 -312.67749 0 Loop time of 10.6988 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.673899373 -312.677488465 -312.677488465 Force two-norm initial, final = 0.921459 8.87193e-05 Force max component initial, final = 0.819638 7.06206e-05 Final line search alpha, max atom move = 1 7.06206e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4186 | 9.4186 | 9.4186 | 0.0 | 88.03 Neigh | 0.46163 | 0.46163 | 0.46163 | 0.0 | 4.31 Comm | 0.26415 | 0.26415 | 0.26415 | 0.0 | 2.47 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.20 Other | | 0.5326 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 1390744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390744 -312.77777 -312.77777 -152.13493 223.00667 3.3682377 -682.7797 -312.77777 0 1390800 -312.78118 -312.78118 -40.965341 -49.626243 -53.016283 -20.253497 -312.78118 0 1390900 -312.78139 -312.78139 -0.58735718 0.28695887 -0.44737218 -1.6016582 -312.78139 0 1391000 -312.78139 -312.78139 -0.78639164 -2.9685122 0.51932072 0.090016591 -312.78139 0 1391100 -312.78139 -312.78139 0.022433073 2.0877823 -1.1078543 -0.91262874 -312.78139 0 1391200 -312.78139 -312.78139 0.0091650585 0.017025854 0.022364566 -0.011895245 -312.78139 0 1391251 -312.78139 -312.78139 -0.0020710709 -0.0022749519 -0.0018139284 -0.0021243323 -312.78139 0 Loop time of 8.84384 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.777765613 -312.781394301 -312.781394301 Force two-norm initial, final = 0.902806 6.85744e-06 Force max component initial, final = 0.829287 2.76176e-06 Final line search alpha, max atom move = 1 2.76176e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7249 | 7.7249 | 7.7249 | 0.0 | 87.35 Neigh | 0.37438 | 0.37438 | 0.37438 | 0.0 | 4.23 Comm | 0.26065 | 0.26065 | 0.26065 | 0.0 | 2.95 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.01 Other | | 0.4826 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 1391251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391251 -312.87298 -312.87298 -153.59624 165.81126 -3.9055679 -622.69442 -312.87298 0 1391300 -312.87579 -312.87579 36.615438 -9.0524664 41.858681 77.0401 -312.87579 0 1391400 -312.87613 -312.87613 11.500712 -3.0617652 5.4134162 32.150486 -312.87613 0 1391500 -312.87614 -312.87614 1.5905803 0.25072134 0.99205813 3.5289614 -312.87614 0 1391600 -312.87614 -312.87614 -0.45062363 -0.055460115 -0.35835887 -0.93805189 -312.87614 0 1391700 -312.87614 -312.87614 -0.014910258 -0.015468105 -0.023347028 -0.0059156397 -312.87614 0 1391800 -312.87614 -312.87614 -0.0051754841 -0.021642957 0.00077646281 0.0053400415 -312.87614 0 1391900 -312.87614 -312.87614 0.0054098083 0.0069691493 0.003709121 0.0055511548 -312.87614 0 1392000 -312.87614 -312.87614 9.1378435e-09 -2.9115539e-08 2.5037005e-08 3.1492065e-08 -312.87614 0 1392047 -312.87614 -312.87614 -6.214827e-09 -1.0367418e-08 -1.396237e-08 5.6853067e-09 -312.87614 0 Loop time of 13.7397 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.872984084 -312.876140119 -312.876140119 Force two-norm initial, final = 0.811134 2.40196e-11 Force max component initial, final = 0.756127 1.69506e-11 Final line search alpha, max atom move = 1 1.69506e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 88.31 Neigh | 0.45406 | 0.45406 | 0.45406 | 0.0 | 3.30 Comm | 0.40411 | 0.40411 | 0.40411 | 0.0 | 2.94 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 0.01 Other | | 0.7458 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1392047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392047 -312.95418 -312.95418 -150.76252 68.162953 15.709626 -536.16014 -312.95418 0 1392100 -312.95628 -312.95628 17.859885 17.271554 0.54576075 35.76234 -312.95628 0 1392200 -312.95641 -312.95641 -0.2274528 0.041320133 -0.57465236 -0.14902618 -312.95641 0 1392300 -312.95641 -312.95641 -0.19809375 0.039701228 -0.83226452 0.19828204 -312.95641 0 1392400 -312.95641 -312.95641 -0.16708043 -1.6645462 0.3679457 0.79535922 -312.95641 0 1392500 -312.95641 -312.95641 -0.17479988 -0.41920415 -0.35564793 0.25045245 -312.95641 0 1392600 -312.95641 -312.95641 -0.069068301 -0.049434638 -0.076759783 -0.081010481 -312.95641 0 1392700 -312.95641 -312.95641 -0.052479179 -0.031726724 -0.10439485 -0.021315964 -312.95641 0 1392800 -312.95641 -312.95641 -0.13373252 -0.031227736 -0.19979931 -0.17017051 -312.95641 0 1392900 -312.95641 -312.95641 -6.3445884e-05 3.9773442e-05 -0.00020740587 -2.2705223e-05 -312.95641 0 1392988 -312.95641 -312.95641 -1.8366669e-05 9.1096178e-06 -3.8926119e-05 -2.5283505e-05 -312.95641 0 Loop time of 16.0052 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.954180026 -312.956410875 -312.956410875 Force two-norm initial, final = 0.680617 5.91527e-08 Force max component initial, final = 0.650875 4.72449e-08 Final line search alpha, max atom move = 1 4.72449e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.331 | 14.331 | 14.331 | 0.0 | 89.54 Neigh | 0.47345 | 0.47345 | 0.47345 | 0.0 | 2.96 Comm | 0.36945 | 0.36945 | 0.36945 | 0.0 | 2.31 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.13 Modify | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 0.01 Other | | 0.8086 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392988 -313.01318 -313.01318 -110.55367 35.272927 86.284905 -453.21886 -313.01318 0 1393000 -313.01411 -313.01411 -13.813039 13.403157 -32.429507 -22.412767 -313.01411 0 1393100 -313.01451 -313.01451 -11.038755 -24.043298 -25.647318 16.574351 -313.01451 0 1393200 -313.01455 -313.01455 1.6030609 -1.2471383 4.7502467 1.3060744 -313.01455 0 1393300 -313.01455 -313.01455 4.5942683 2.9013208 10.643716 0.23776788 -313.01455 0 1393400 -313.01456 -313.01456 -1.2155729 0.57681699 -2.8871898 -1.336346 -313.01456 0 1393500 -313.01456 -313.01456 -0.44619301 -0.87246262 0.070773771 -0.53689018 -313.01456 0 1393600 -313.01456 -313.01456 -0.050192817 -0.098088592 -0.0001358933 -0.052353964 -313.01456 0 1393700 -313.01456 -313.01456 -0.00025572139 0.00048536495 -0.00087664981 -0.00037587932 -313.01456 0 1393800 -313.01456 -313.01456 -2.1600465e-05 -2.0232046e-06 8.5215804e-07 -6.3630349e-05 -313.01456 0 1393900 -313.01456 -313.01456 5.692061e-08 2.9781906e-08 7.1764105e-08 6.9215819e-08 -313.01456 0 1393948 -313.01456 -313.01456 9.1346865e-09 -2.3460706e-09 1.6723523e-08 1.3026607e-08 -313.01456 0 Loop time of 16.6578 on 1 procs for 960 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.013183667 -313.014556651 -313.014556651 Force two-norm initial, final = 0.577043 3.4601e-11 Force max component initial, final = 0.550067 2.02928e-11 Final line search alpha, max atom move = 1 2.02928e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.88 | 14.88 | 14.88 | 0.0 | 89.33 Neigh | 0.71499 | 0.71499 | 0.71499 | 0.0 | 4.29 Comm | 0.38649 | 0.38649 | 0.38649 | 0.0 | 2.32 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0021915 | 0.0021915 | 0.0021915 | 0.0 | 0.01 Other | | 0.6739 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 144 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393948 -313.04498 -313.04498 -36.951005 -39.009646 116.4813 -188.32467 -313.04498 0 1394000 -313.0453 -313.0453 -3.5686926 -0.029254626 -0.98217858 -9.6946446 -313.0453 0 1394100 -313.04531 -313.04531 1.1279769 1.4930557 0.19202096 1.698854 -313.04531 0 1394200 -313.04532 -313.04532 0.96659156 1.2033682 0.29863756 1.3977689 -313.04532 0 1394300 -313.04532 -313.04532 -0.6901529 -0.20776923 -1.1474486 -0.71524086 -313.04532 0 1394400 -313.04532 -313.04532 0.075620409 0.12368069 0.046640596 0.056539944 -313.04532 0 1394500 -313.04532 -313.04532 0.0018338718 -0.032074741 0.0063945171 0.031181839 -313.04532 0 1394600 -313.04532 -313.04532 -0.0062651447 0.0059866036 -0.028917667 0.004135629 -313.04532 0 1394700 -313.04532 -313.04532 -2.6254051e-05 -0.00079875679 0.00074174659 -2.1751944e-05 -313.04532 0 1394800 -313.04532 -313.04532 3.8533677e-08 -8.840466e-08 1.9744215e-07 6.5635369e-09 -313.04532 0 1394900 -313.04532 -313.04532 -1.1229458e-08 -8.7933178e-09 -1.6713795e-08 -8.1812621e-09 -313.04532 0 1394948 -313.04532 -313.04532 7.5361412e-09 6.8950246e-09 1.2252029e-08 3.4613701e-09 -313.04532 0 Loop time of 16.8481 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.044983954 -313.045316238 -313.045316238 Force two-norm initial, final = 0.281983 1.93213e-11 Force max component initial, final = 0.228532 1.48656e-11 Final line search alpha, max atom move = 1 1.48656e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.44 | 15.44 | 15.44 | 0.0 | 91.64 Neigh | 0.27332 | 0.27332 | 0.27332 | 0.0 | 1.62 Comm | 0.29363 | 0.29363 | 0.29363 | 0.0 | 1.74 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.0023122 | 0.0023122 | 0.0023122 | 0.0 | 0.01 Other | | 0.8386 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1394948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394948 -313.04705 -313.04705 -0.79574443 -132.28476 142.30326 -12.405725 -313.04705 0 1395000 -313.04709 -313.04709 0.51190967 1.2185572 2.1324696 -1.8152978 -313.04709 0 1395100 -313.0471 -313.0471 0.032012706 -1.6566743 -1.8867876 3.6395 -313.0471 0 1395200 -313.0471 -313.0471 -0.45275174 -0.66982723 -0.39404262 -0.29438535 -313.0471 0 1395300 -313.0471 -313.0471 0.00068557327 -0.001986616 -0.0013324442 0.0053757801 -313.0471 0 1395400 -313.0471 -313.0471 9.359914e-05 8.6972081e-05 7.9794483e-05 0.00011403086 -313.0471 0 1395500 -313.0471 -313.0471 -1.7550272e-06 6.1515517e-07 2.0017968e-06 -7.8820337e-06 -313.0471 0 1395595 -313.0471 -313.0471 -2.2485086e-10 9.6773051e-09 -1.8857028e-09 -8.4661549e-09 -313.0471 0 Loop time of 10.7041 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.047052014 -313.047096828 -313.047096828 Force two-norm initial, final = 0.236968 4.7391e-11 Force max component initial, final = 0.172676 1.17443e-11 Final line search alpha, max atom move = 1 1.17443e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9153 | 9.9153 | 9.9153 | 0.0 | 92.63 Neigh | 0.0052299 | 0.0052299 | 0.0052299 | 0.0 | 0.05 Comm | 0.18885 | 0.18885 | 0.18885 | 0.0 | 1.76 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.01 Other | | 0.5932 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395595 -313.02203 -313.02203 -7.7913621 -228.42005 154.70714 50.33882 -313.02203 0 1395600 -313.02217 -313.02217 -3.7865771 -6.6811187 13.273475 -17.952088 -313.02217 0 1395700 -313.0222 -313.0222 2.4541464 5.5672251 2.6416534 -0.84643927 -313.0222 0 1395800 -313.0222 -313.0222 -0.98787188 -1.6599167 -0.26923572 -1.0344632 -313.0222 0 1395900 -313.0222 -313.0222 0.020668107 0.041886208 -0.026580942 0.046699054 -313.0222 0 1396000 -313.0222 -313.0222 -0.0098457167 -0.01838777 -0.0059368809 -0.0052124996 -313.0222 0 1396100 -313.0222 -313.0222 -2.4002131e-06 3.7138905e-06 2.0500801e-06 -1.296461e-05 -313.0222 0 1396141 -313.0222 -313.0222 2.900332e-06 7.9721886e-06 5.3419389e-06 -4.6131316e-06 -313.0222 0 Loop time of 9.15827 on 1 procs for 546 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.022031166 -313.022198231 -313.022198231 Force two-norm initial, final = 0.343894 2.13042e-08 Force max component initial, final = 0.277172 9.6758e-09 Final line search alpha, max atom move = 1 9.6758e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1384 | 8.1384 | 8.1384 | 0.0 | 88.86 Neigh | 0.16671 | 0.16671 | 0.16671 | 0.0 | 1.82 Comm | 0.22606 | 0.22606 | 0.22606 | 0.0 | 2.47 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.6256 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396141 -312.97455 -312.97455 74.327259 -246.30556 213.26759 256.01976 -312.97455 0 1396200 -312.97537 -312.97537 6.2904277 -7.481542 9.8967642 16.456061 -312.97537 0 1396300 -312.97545 -312.97545 0.78084189 2.7840406 1.8363035 -2.2778184 -312.97545 0 1396400 -312.97546 -312.97546 5.3278412 1.2586983 7.3574248 7.3674004 -312.97546 0 1396500 -312.97546 -312.97546 0.63085522 0.50487717 0.67540486 0.71228362 -312.97546 0 1396600 -312.97546 -312.97546 -0.72239156 -0.75442244 -0.55024647 -0.86250577 -312.97546 0 1396700 -312.97546 -312.97546 -0.040768471 -0.061059742 -0.047464875 -0.013780795 -312.97546 0 1396800 -312.97546 -312.97546 -0.043011629 -0.030767089 -0.046980112 -0.051287688 -312.97546 0 1396900 -312.97546 -312.97546 4.6779183e-06 -0.00025293192 0.00020247238 6.4493295e-05 -312.97546 0 1397000 -312.97546 -312.97546 -3.8708368e-08 -6.3910902e-08 -2.373671e-08 -2.847749e-08 -312.97546 0 1397040 -312.97546 -312.97546 -2.7428672e-09 -9.9447639e-09 -7.851935e-09 9.5680972e-09 -312.97546 0 Loop time of 15.4018 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.974551802 -312.975460117 -312.975460117 Force two-norm initial, final = 0.513323 3.98754e-11 Force max component initial, final = 0.31066 1.20728e-11 Final line search alpha, max atom move = 1 1.20728e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.641 | 13.641 | 13.641 | 0.0 | 88.57 Neigh | 0.51112 | 0.51112 | 0.51112 | 0.0 | 3.32 Comm | 0.23415 | 0.23415 | 0.23415 | 0.0 | 1.52 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.001981 | 0.001981 | 0.001981 | 0.0 | 0.01 Other | | 1.013 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1397040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397040 -312.9147 -312.9147 102.23391 -247.95162 214.32541 340.32794 -312.9147 0 1397100 -312.91587 -312.91587 5.6014659 -13.593928 10.576915 19.821411 -312.91587 0 1397200 -312.91591 -312.91591 0.18199413 -6.6749643 1.4470618 5.7738849 -312.91591 0 1397300 -312.91592 -312.91592 0.63762048 -0.43960404 0.010932317 2.3415332 -312.91592 0 1397400 -312.91592 -312.91592 -0.024043991 -0.093681119 -0.079261543 0.10081069 -312.91592 0 1397500 -312.91592 -312.91592 -0.0014694407 -0.0063571662 -0.0067469133 0.0086957573 -312.91592 0 1397600 -312.91592 -312.91592 -4.1494384e-06 -1.2413524e-05 -1.195371e-05 1.1918919e-05 -312.91592 0 1397700 -312.91592 -312.91592 -2.0305602e-06 -2.3275901e-06 -8.1315609e-07 -2.9509344e-06 -312.91592 0 1397789 -312.91592 -312.91592 -2.6139677e-09 -5.6062711e-09 3.543957e-11 -2.2710715e-09 -312.91592 0 Loop time of 12.9212 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.914696725 -312.915917201 -312.915917201 Force two-norm initial, final = 0.589782 1.58067e-11 Force max component initial, final = 0.413041 6.80687e-12 Final line search alpha, max atom move = 1 6.80687e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.432 | 11.432 | 11.432 | 0.0 | 88.48 Neigh | 0.58054 | 0.58054 | 0.58054 | 0.0 | 4.49 Comm | 0.28333 | 0.28333 | 0.28333 | 0.0 | 2.19 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.01 Other | | 0.6233 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1397789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397789 -312.96699 -312.96699 -62.314944 12.041601 124.78004 -323.76647 -312.96699 0 1397800 -312.96762 -312.96762 6.2412061 18.678248 -32.184758 32.230128 -312.96762 0 1397900 -312.96787 -312.96787 -3.4551293 3.4136887 -6.0020433 -7.7770333 -312.96787 0 1398000 -312.96788 -312.96788 0.32262204 0.37928757 1.6236955 -1.0351169 -312.96788 0 1398100 -312.96788 -312.96788 -0.068483235 -0.29718671 -0.12683235 0.21856936 -312.96788 0 1398180 -312.96788 -312.96788 0.0086674287 0.017219422 0.029158435 -0.02037557 -312.96788 0 Loop time of 6.85922 on 1 procs for 391 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.966992778 -312.967880024 -312.967880024 Force two-norm initial, final = 0.437268 5.4879e-05 Force max component initial, final = 0.392998 3.5386e-05 Final line search alpha, max atom move = 1 3.5386e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.018 | 6.018 | 6.018 | 0.0 | 87.74 Neigh | 0.26172 | 0.26172 | 0.26172 | 0.0 | 3.82 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 2.04 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.01 Other | | 0.4383 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1398180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398180 -312.90649 -312.90649 48.846381 -365.51974 136.96735 375.09153 -312.90649 0 1398200 -312.9076 -312.9076 16.255394 11.346018 29.590503 7.8296594 -312.9076 0 1398300 -312.90786 -312.90786 7.4288478 2.9378456 7.1743674 12.17433 -312.90786 0 1398400 -312.90788 -312.90788 -1.1173169 -0.88140439 -1.3406851 -1.1298613 -312.90788 0 1398500 -312.90789 -312.90789 -0.0019623035 -0.095035334 -0.16932361 0.25847203 -312.90789 0 1398600 -312.90789 -312.90789 0.17243385 0.099133409 0.21184793 0.20632021 -312.90789 0 1398700 -312.90789 -312.90789 0.0020839551 0.0017671636 0.0018587597 0.0026259421 -312.90789 0 1398800 -312.90789 -312.90789 4.6534785e-05 0.00012064127 1.7210925e-05 1.7521576e-06 -312.90789 0 1398847 -312.90789 -312.90789 -2.1248442e-07 -8.6855937e-07 -7.5239676e-07 9.8350286e-07 -312.90789 0 Loop time of 11.6025 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.906486491 -312.907889118 -312.907889118 Force two-norm initial, final = 0.670655 3.71555e-09 Force max component initial, final = 0.455256 1.19348e-09 Final line search alpha, max atom move = 1 1.19348e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.203 | 10.203 | 10.203 | 0.0 | 87.94 Neigh | 0.54946 | 0.54946 | 0.54946 | 0.0 | 4.74 Comm | 0.23861 | 0.23861 | 0.23861 | 0.0 | 2.06 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.19 Other | | 0.5892 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1398847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398847 -312.84465 -312.84465 77.356576 -311.97797 144.65306 399.39464 -312.84465 0 1398900 -312.84601 -312.84601 7.0291388 -0.58406241 0.7398683 20.93161 -312.84601 0 1399000 -312.84606 -312.84606 -1.460928 -0.55999787 -2.0253102 -1.7974761 -312.84606 0 1399100 -312.84606 -312.84606 -0.76906527 -1.1869958 -1.0797399 -0.04046005 -312.84606 0 1399200 -312.84606 -312.84606 -0.67716061 1.2499039 -1.4168449 -1.8645409 -312.84606 0 1399300 -312.84606 -312.84606 -0.002991715 -0.0054850709 -0.017465984 0.01397591 -312.84606 0 1399361 -312.84606 -312.84606 0.0016888955 0.0037954561 0.0027187772 -0.0014475467 -312.84606 0 Loop time of 8.72927 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.844646864 -312.846063677 -312.846063677 Force two-norm initial, final = 0.655761 9.11827e-06 Force max component initial, final = 0.484815 4.60915e-06 Final line search alpha, max atom move = 1 4.60915e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8845 | 7.8845 | 7.8845 | 0.0 | 90.32 Neigh | 0.26152 | 0.26152 | 0.26152 | 0.0 | 3.00 Comm | 0.18892 | 0.18892 | 0.18892 | 0.0 | 2.16 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.01 Other | | 0.3931 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1399361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399361 -312.78606 -312.78606 86.958472 -250.67709 124.50915 387.04336 -312.78606 0 1399400 -312.78724 -312.78724 1.4263207 -35.868486 -8.6316904 48.779139 -312.78724 0 1399500 -312.78739 -312.78739 -2.4302018 -2.2000704 -0.073533257 -5.0170017 -312.78739 0 1399600 -312.78739 -312.78739 0.44622996 1.2866406 1.2090668 -1.1570175 -312.78739 0 1399700 -312.78739 -312.78739 0.33111228 0.16955453 0.39485625 0.42892606 -312.78739 0 1399800 -312.78739 -312.78739 0.16083303 0.028847197 -0.074546672 0.52819856 -312.78739 0 1399900 -312.78739 -312.78739 -0.22530394 -0.29464716 -0.45495672 0.073692057 -312.78739 0 1400000 -312.78739 -312.78739 0.072596469 -0.030458649 -0.16060384 0.4088519 -312.78739 0 1400100 -312.78739 -312.78739 0.061325291 0.064097831 0.065772097 0.054105945 -312.78739 0 1400200 -312.78739 -312.78739 -0.011420205 -0.047732283 0.01501692 -0.0015452534 -312.78739 0 1400283 -312.78739 -312.78739 -0.0013584007 0.00057518068 -0.0028200023 -0.0018303805 -312.78739 0 Loop time of 15.673 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.786055307 -312.787394976 -312.787394976 Force two-norm initial, final = 0.596264 1.10012e-05 Force max component initial, final = 0.469892 3.42393e-06 Final line search alpha, max atom move = 1 3.42393e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.936 | 13.936 | 13.936 | 0.0 | 88.92 Neigh | 0.48469 | 0.48469 | 0.48469 | 0.0 | 3.09 Comm | 0.32722 | 0.32722 | 0.32722 | 0.0 | 2.09 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 0.01 Other | | 0.923 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 1400283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400283 -312.73651 -312.73651 47.916751 -285.03114 124.94838 303.83301 -312.73651 0 1400300 -312.73725 -312.73725 47.360154 26.72567 49.791927 65.562863 -312.73725 0 1400400 -312.73736 -312.73736 0.59153404 1.40125 1.0500522 -0.6767001 -312.73736 0 1400500 -312.73737 -312.73737 0.18475988 0.76259103 -0.15366217 -0.054649218 -312.73737 0 1400600 -312.73737 -312.73737 0.15183482 0.018649419 0.20094868 0.23590636 -312.73737 0 1400700 -312.73737 -312.73737 0.0033745448 0.028978008 -0.010848646 -0.0080057281 -312.73737 0 1400800 -312.73737 -312.73737 2.198158e-05 1.8908723e-05 2.6945579e-05 2.0090439e-05 -312.73737 0 1400900 -312.73737 -312.73737 3.2461308e-08 3.3796527e-08 3.0862671e-08 3.2724726e-08 -312.73737 0 1400984 -312.73737 -312.73737 -5.5146726e-09 5.7681171e-09 -1.263284e-08 -9.6792951e-09 -312.73737 0 Loop time of 11.6935 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.736510571 -312.737366804 -312.737366804 Force two-norm initial, final = 0.541309 2.72115e-11 Force max component initial, final = 0.368938 1.5339e-11 Final line search alpha, max atom move = 1 1.5339e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.572 | 10.572 | 10.572 | 0.0 | 90.41 Neigh | 0.18263 | 0.18263 | 0.18263 | 0.0 | 1.56 Comm | 0.19375 | 0.19375 | 0.19375 | 0.0 | 1.66 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.19 Other | | 0.7234 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 32 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 : 1400984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400984 -312.69785 -312.69785 60.720588 -240.31131 93.056033 329.41704 -312.69785 0 1401000 -312.69842 -312.69842 7.7261934 -0.87914639 14.859571 9.198156 -312.69842 0 1401100 -312.69853 -312.69853 -0.52604005 -5.50986 6.8689329 -2.937193 -312.69853 0 1401200 -312.69853 -312.69853 0.19561435 1.243913 -1.227852 0.57078214 -312.69853 0 1401300 -312.69853 -312.69853 -0.27218823 0.0088842541 -0.55593981 -0.26950912 -312.69853 0 1401400 -312.69853 -312.69853 -0.028419123 -0.0086863625 -0.03251043 -0.044060578 -312.69853 0 1401450 -312.69853 -312.69853 -0.00055627401 -0.00043507557 -0.0014674694 0.00023372296 -312.69853 0 Loop time of 7.95718 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.697853555 -312.698533102 -312.698533102 Force two-norm initial, final = 0.516925 2.8066e-06 Force max component initial, final = 0.400034 1.78206e-06 Final line search alpha, max atom move = 1 1.78206e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0488 | 7.0488 | 7.0488 | 0.0 | 88.58 Neigh | 0.29436 | 0.29436 | 0.29436 | 0.0 | 3.70 Comm | 0.20705 | 0.20705 | 0.20705 | 0.0 | 2.60 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.01 Other | | 0.4057 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401450 -312.67262 -312.67262 30.634903 -136.56485 59.274433 169.19513 -312.67262 0 1401500 -312.67286 -312.67286 -3.43471 -4.58306 -5.5298474 -0.19122272 -312.67286 0 1401600 -312.67287 -312.67287 0.19314884 0.31640113 0.21568874 0.047356646 -312.67287 0 1401700 -312.67287 -312.67287 -0.00072961093 0.076895911 -0.07023064 -0.0088541033 -312.67287 0 1401792 -312.67287 -312.67287 0.00015089209 0.0018391447 0.0016456198 -0.0030320883 -312.67287 0 Loop time of 5.80095 on 1 procs for 342 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.67261818 -312.672866143 -312.672866143 Force two-norm initial, final = 0.280994 5.49885e-06 Force max component initial, final = 0.205485 3.68224e-06 Final line search alpha, max atom move = 1 3.68224e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2528 | 5.2528 | 5.2528 | 0.0 | 90.55 Neigh | 0.1572 | 0.1572 | 0.1572 | 0.0 | 2.71 Comm | 0.081119 | 0.081119 | 0.081119 | 0.0 | 1.40 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.01 Other | | 0.3089 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 1401792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401792 -312.66142 -312.66142 40.091854 11.613805 26.55708 82.104677 -312.66142 0 1401800 -312.66147 -312.66147 12.578029 9.0386678 33.363969 -4.6685494 -312.66147 0 1401900 -312.66148 -312.66148 -2.3243083 -2.1683053 -2.011251 -2.7933687 -312.66148 0 1402000 -312.66148 -312.66148 0.15883093 0.67752377 0.87036139 -1.0713924 -312.66148 0 1402100 -312.66148 -312.66148 -0.010874778 -0.77022613 -0.16819545 0.90579724 -312.66148 0 1402200 -312.66148 -312.66148 -0.021344258 -0.03747865 -0.026205035 -0.00034908917 -312.66148 0 1402297 -312.66148 -312.66148 0.0035076865 0.0075028113 -0.0064957429 0.0095159911 -312.66148 0 Loop time of 8.40728 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.661418687 -312.661482099 -312.661482099 Force two-norm initial, final = 0.110765 1.98802e-05 Force max component initial, final = 0.0997197 1.15578e-05 Final line search alpha, max atom move = 1 1.15578e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6344 | 7.6344 | 7.6344 | 0.0 | 90.81 Neigh | 0.083121 | 0.083121 | 0.083121 | 0.0 | 0.99 Comm | 0.16644 | 0.16644 | 0.16644 | 0.0 | 1.98 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.01 Other | | 0.5219 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 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 : 1402297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402297 -312.66561 -312.66561 -19.717765 -22.255052 -7.1674953 -29.730747 -312.66561 0 1402300 -312.66561 -312.66561 16.650163 55.227568 -16.076421 10.799342 -312.66561 0 1402400 -312.66562 -312.66562 0.36857587 0.027042297 0.47447481 0.6042105 -312.66562 0 1402500 -312.66562 -312.66562 -0.38509583 -0.47317465 -0.48324668 -0.19886617 -312.66562 0 1402600 -312.66562 -312.66562 -0.0034451163 0.0095471737 -9.8007627e-05 -0.019784515 -312.66562 0 1402678 -312.66562 -312.66562 0.00020879573 0.0048171603 -0.0050631535 0.00087238032 -312.66562 0 Loop time of 6.28479 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.665609324 -312.665622102 -312.665622102 Force two-norm initial, final = 0.0480313 8.66845e-06 Force max component initial, final = 0.0361114 6.14958e-06 Final line search alpha, max atom move = 1 6.14958e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7053 | 5.7053 | 5.7053 | 0.0 | 90.78 Neigh | 0.02391 | 0.02391 | 0.02391 | 0.0 | 0.38 Comm | 0.22782 | 0.22782 | 0.22782 | 0.0 | 3.62 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.3266 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402678 -312.68553 -312.68553 -66.845307 8.0022143 -48.167337 -160.3708 -312.68553 0 1402700 -312.68568 -312.68568 -2.6802598 1.8170547 -6.0927139 -3.7651202 -312.68568 0 1402800 -312.6857 -312.6857 1.6637391 2.3131024 0.62907695 2.049038 -312.6857 0 1402900 -312.6857 -312.6857 0.099370237 -0.06236952 0.19535154 0.16512869 -312.6857 0 1403000 -312.6857 -312.6857 0.077852946 0.15075756 -0.021651586 0.10445286 -312.6857 0 1403100 -312.6857 -312.6857 0.0015655189 0.00076446395 0.0021039019 0.0018281908 -312.6857 0 1403200 -312.6857 -312.6857 -6.0171407e-05 -6.5699353e-05 -5.5273945e-05 -5.9540923e-05 -312.6857 0 1403300 -312.6857 -312.6857 3.2210941e-06 4.8673785e-05 4.795124e-06 -4.3805626e-05 -312.6857 0 1403400 -312.6857 -312.6857 -5.7943676e-08 -1.5710619e-08 -8.199516e-08 -7.6125249e-08 -312.6857 0 1403500 -312.6857 -312.6857 1.1000887e-09 1.4529477e-09 3.2454153e-09 -1.3980969e-09 -312.6857 0 1403509 -312.6857 -312.6857 -3.4080211e-10 -1.460065e-09 8.2334964e-09 -7.7958378e-09 -312.6857 0 Loop time of 13.828 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.68553182 -312.685703124 -312.685703124 Force two-norm initial, final = 0.209145 1.57392e-11 Force max component initial, final = 0.194783 9.99947e-12 Final line search alpha, max atom move = 1 9.99947e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.57 | 12.57 | 12.57 | 0.0 | 90.90 Neigh | 0.17009 | 0.17009 | 0.17009 | 0.0 | 1.23 Comm | 0.21694 | 0.21694 | 0.21694 | 0.0 | 1.57 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.01 Other | | 0.8687 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403509 -312.71992 -312.71992 -71.293 115.65892 -80.608512 -248.92941 -312.71992 0 1403600 -312.72034 -312.72034 -1.0373924 -0.71295296 -1.2837091 -1.115515 -312.72034 0 1403700 -312.72035 -312.72035 0.33047589 0.41602256 1.1197512 -0.54434607 -312.72035 0 1403800 -312.72035 -312.72035 0.16902352 0.25398655 0.112621 0.140463 -312.72035 0 1403900 -312.72035 -312.72035 -0.022105019 -0.012317706 0.020450398 -0.07444775 -312.72035 0 1404000 -312.72035 -312.72035 -0.00080765935 0.0005852046 -0.0015843403 -0.0014238423 -312.72035 0 1404100 -312.72035 -312.72035 -1.0203107e-05 -2.9295806e-06 -1.452891e-05 -1.3150829e-05 -312.72035 0 1404200 -312.72035 -312.72035 -4.140947e-08 -1.1861824e-07 -1.8539729e-07 1.7978712e-07 -312.72035 0 1404300 -312.72035 -312.72035 7.6736325e-10 9.6831851e-10 2.1135253e-10 1.1224187e-09 -312.72035 0 1404321 -312.72035 -312.72035 -6.0520357e-10 1.7959262e-09 -8.8367214e-10 -2.7278647e-09 -312.72035 0 Loop time of 13.7016 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.719922653 -312.720347589 -312.720347589 Force two-norm initial, final = 0.356049 7.99985e-12 Force max component initial, final = 0.302315 3.31301e-12 Final line search alpha, max atom move = 1 3.31301e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.413 | 12.413 | 12.413 | 0.0 | 90.59 Neigh | 0.33162 | 0.33162 | 0.33162 | 0.0 | 2.42 Comm | 0.21476 | 0.21476 | 0.21476 | 0.0 | 1.57 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.16 Other | | 0.7197 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 53 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 : 1404321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404321 -312.76636 -312.76636 -58.466276 223.76821 -103.468 -295.69904 -312.76636 0 1404400 -312.76705 -312.76705 5.5682399 9.7366435 5.6972196 1.2708568 -312.76705 0 1404500 -312.76707 -312.76707 1.8265527 3.2070494 1.4174187 0.85518993 -312.76707 0 1404600 -312.76707 -312.76707 0.15257814 -0.061904384 0.29105303 0.22858578 -312.76707 0 1404700 -312.76707 -312.76707 0.12522161 0.1331453 0.10218275 0.14033677 -312.76707 0 1404800 -312.76707 -312.76707 0.050784613 0.051444962 -0.021821392 0.12273027 -312.76707 0 1404900 -312.76707 -312.76707 0.062326836 0.15519695 -0.067558557 0.099342119 -312.76707 0 1405000 -312.76707 -312.76707 0.051544261 -0.0049309761 0.12325932 0.036304438 -312.76707 0 1405066 -312.76707 -312.76707 -0.037603573 -0.06477247 -0.011020567 -0.037017682 -312.76707 0 Loop time of 12.6962 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.766363247 -312.767065637 -312.767065637 Force two-norm initial, final = 0.478694 9.22997e-05 Force max component initial, final = 0.359077 7.86333e-05 Final line search alpha, max atom move = 1 7.86333e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.428 | 11.428 | 11.428 | 0.0 | 90.01 Neigh | 0.3287 | 0.3287 | 0.3287 | 0.0 | 2.59 Comm | 0.27681 | 0.27681 | 0.27681 | 0.0 | 2.18 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.022133 | 0.022133 | 0.022133 | 0.0 | 0.17 Other | | 0.6402 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 68 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 : 1405066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405066 -312.8218 -312.8218 -95.365245 212.93953 -138.85722 -360.17805 -312.8218 0 1405100 -312.82279 -312.82279 -26.114923 2.787351 -23.683532 -57.448589 -312.82279 0 1405200 -312.82285 -312.82285 0.037203218 -3.8267838 -0.77656479 4.7149583 -312.82285 0 1405300 -312.82286 -312.82286 -0.10990943 -0.18768397 -0.2222966 0.080252284 -312.82286 0 1405400 -312.82286 -312.82286 -0.057128332 0.0003933395 -0.090785888 -0.080992448 -312.82286 0 1405500 -312.82286 -312.82286 -0.0090807975 -0.0053654371 0.0020500155 -0.023926971 -312.82286 0 1405526 -312.82286 -312.82286 -0.00011161547 4.1924307e-05 0.00039399138 -0.00077076209 -312.82286 0 Loop time of 7.98645 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.821802426 -312.822856833 -312.822856833 Force two-norm initial, final = 0.55006 1.09078e-06 Force max component initial, final = 0.437336 9.35942e-07 Final line search alpha, max atom move = 1 9.35942e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9204 | 6.9204 | 6.9204 | 0.0 | 86.65 Neigh | 0.34745 | 0.34745 | 0.34745 | 0.0 | 4.35 Comm | 0.24107 | 0.24107 | 0.24107 | 0.0 | 3.02 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.01 Other | | 0.4762 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 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 : 1405526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405526 -312.88297 -312.88297 -101.48794 279.81714 -170.57981 -413.70115 -312.88297 0 1405600 -312.88424 -312.88424 -23.603312 25.385806 -54.450657 -41.745084 -312.88424 0 1405700 -312.88432 -312.88432 6.3328112 10.709731 2.7801479 5.508555 -312.88432 0 1405800 -312.88432 -312.88432 -0.058747536 -0.83385875 -0.47749073 1.1351069 -312.88432 0 1405900 -312.88432 -312.88432 -0.17282599 -0.087424488 -0.032908411 -0.39814506 -312.88432 0 1406000 -312.88432 -312.88432 -0.0032060774 -0.0035870934 -0.003614669 -0.0024164699 -312.88432 0 1406100 -312.88432 -312.88432 -0.0010279108 -0.00021523876 -6.4818398e-05 -0.0028036753 -312.88432 0 1406109 -312.88432 -312.88432 0.0004490303 -0.00025929139 0.0012848515 0.00032153077 -312.88432 0 Loop time of 10.2435 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.88296888 -312.884324299 -312.884324299 Force two-norm initial, final = 0.655616 1.68721e-06 Force max component initial, final = 0.502253 1.55989e-06 Final line search alpha, max atom move = 1 1.55989e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9106 | 8.9106 | 8.9106 | 0.0 | 86.99 Neigh | 0.52476 | 0.52476 | 0.52476 | 0.0 | 5.12 Comm | 0.27872 | 0.27872 | 0.27872 | 0.0 | 2.72 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.01 Other | | 0.5277 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 102 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 : 1406109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406109 -312.94482 -312.94482 -87.805817 322.98497 -175.88944 -410.51299 -312.94482 0 1406200 -312.94617 -312.94617 -4.1555528 9.8770572 -1.0126173 -21.331098 -312.94617 0 1406300 -312.94621 -312.94621 1.5973135 2.6607838 1.6730755 0.45808108 -312.94621 0 1406400 -312.94621 -312.94621 0.12987432 1.0199163 0.34529556 -0.97558894 -312.94621 0 1406500 -312.94621 -312.94621 0.052306304 0.054528798 0.31928161 -0.2168915 -312.94621 0 1406600 -312.94621 -312.94621 0.094717888 0.14124736 0.13100651 0.011899793 -312.94621 0 1406700 -312.94621 -312.94621 0.0058612605 -0.0052630211 -0.016202406 0.039049209 -312.94621 0 1406800 -312.94621 -312.94621 -0.0087826366 -0.011903797 -0.015601445 0.0011573317 -312.94621 0 1406866 -312.94621 -312.94621 0.0011845191 0.0015927695 0.0020137833 -5.2995429e-05 -312.94621 0 Loop time of 12.94 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.944818179 -312.946206017 -312.946206017 Force two-norm initial, final = 0.683253 3.45567e-06 Force max component initial, final = 0.498307 2.44456e-06 Final line search alpha, max atom move = 1 2.44456e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.635 | 11.635 | 11.635 | 0.0 | 89.92 Neigh | 0.31893 | 0.31893 | 0.31893 | 0.0 | 2.46 Comm | 0.27775 | 0.27775 | 0.27775 | 0.0 | 2.15 Output | 0.016513 | 0.016513 | 0.016513 | 0.0 | 0.13 Modify | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 0.01 Other | | 0.6897 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 Neighbor list builds = 76 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 : 1406866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406866 -313.00178 -313.00178 -41.299843 378.53294 -162.16653 -340.26594 -313.00178 0 1406900 -313.00277 -313.00277 7.4301221 8.9189116 6.6609188 6.7105359 -313.00277 0 1407000 -313.00286 -313.00286 -0.064887078 -0.12274043 -0.40690624 0.33498543 -313.00286 0 1407100 -313.00286 -313.00286 -0.31428881 0.019263085 -0.72479562 -0.2373339 -313.00286 0 1407200 -313.00286 -313.00286 -0.21326246 0.32268381 -0.047962324 -0.91450886 -313.00286 0 1407300 -313.00286 -313.00286 0.0065601186 -0.023757602 0.023911592 0.019526366 -313.00286 0 1407400 -313.00286 -313.00286 0.0035795515 0.0046233509 0.0038563757 0.0022589278 -313.00286 0 1407499 -313.00286 -313.00286 4.8685913e-05 -3.1186449e-05 9.5319929e-05 8.192426e-05 -313.00286 0 Loop time of 10.8463 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.001783832 -313.0028607 -313.0028607 Force two-norm initial, final = 0.659827 1.70715e-07 Force max component initial, final = 0.459419 1.15703e-07 Final line search alpha, max atom move = 1 1.15703e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8101 | 9.8101 | 9.8101 | 0.0 | 90.45 Neigh | 0.33835 | 0.33835 | 0.33835 | 0.0 | 3.12 Comm | 0.14876 | 0.14876 | 0.14876 | 0.0 | 1.37 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.20 Other | | 0.5271 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 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 : 1407499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407499 -313.04623 -313.04623 -119.96031 231.23342 -213.91315 -377.20121 -313.04623 0 1407500 -313.04635 -313.04635 86.686398 145.57265 28.590915 85.895626 -313.04635 0 1407600 -313.04716 -313.04716 2.7625404 -3.4342027 10.524163 1.197661 -313.04716 0 1407700 -313.04717 -313.04717 0.64964663 0.25505836 1.1629549 0.53092664 -313.04717 0 1407800 -313.04717 -313.04717 1.0402597 0.38552067 1.0320369 1.7032214 -313.04717 0 1407900 -313.04717 -313.04717 -0.081413128 -0.08570835 -0.055234421 -0.10329661 -313.04717 0 1408000 -313.04717 -313.04717 0.00062170889 0.00084843195 0.00073016798 0.00028652675 -313.04717 0 1408055 -313.04717 -313.04717 3.4193158e-05 3.6756721e-07 8.0975341e-05 2.1236567e-05 -313.04717 0 Loop time of 9.60487 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.046233616 -313.047171485 -313.047171485 Force two-norm initial, final = 0.605631 1.58908e-07 Force max component initial, final = 0.457773 9.82754e-08 Final line search alpha, max atom move = 1 9.82754e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4556 | 8.4556 | 8.4556 | 0.0 | 88.03 Neigh | 0.3817 | 0.3817 | 0.3817 | 0.0 | 3.97 Comm | 0.25043 | 0.25043 | 0.25043 | 0.0 | 2.61 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.01 Other | | 0.5156 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408055 -313.07217 -313.07217 -30.059904 261.30271 -196.56458 -154.91784 -313.07217 0 1408100 -313.07245 -313.07245 -2.0567797 16.819754 -13.068007 -9.9220861 -313.07245 0 1408200 -313.07246 -313.07246 -1.4409055 -2.4617803 -0.61399012 -1.2469459 -313.07246 0 1408300 -313.07246 -313.07246 -0.038614284 -0.053460645 0.080850036 -0.14323224 -313.07246 0 1408400 -313.07246 -313.07246 -0.073392496 -0.13158551 -0.053896354 -0.034695627 -313.07246 0 1408500 -313.07246 -313.07246 -0.00037988576 0.00068171362 -0.0010307905 -0.0007905804 -313.07246 0 1408506 -313.07246 -313.07246 6.1194761e-06 0.00034593422 0.0003338865 -0.0006614623 -313.07246 0 Loop time of 7.6585 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.072172085 -313.072460784 -313.072460784 Force two-norm initial, final = 0.442886 1.98325e-06 Force max component initial, final = 0.317065 8.02668e-07 Final line search alpha, max atom move = 1 8.02668e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0359 | 7.0359 | 7.0359 | 0.0 | 91.87 Neigh | 0.068998 | 0.068998 | 0.068998 | 0.0 | 0.90 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 1.41 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.01 Other | | 0.4444 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 1408506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408506 -313.07329 -313.07329 -14.039664 205.4546 -170.29956 -77.274037 -313.07329 0 1408600 -313.07343 -313.07343 5.0991691 14.975656 -11.151407 11.473259 -313.07343 0 1408700 -313.07345 -313.07345 -0.88591652 0.45537332 -1.4603297 -1.6527932 -313.07345 0 1408800 -313.07345 -313.07345 0.083100905 0.31163774 0.012466207 -0.074801232 -313.07345 0 1408900 -313.07345 -313.07345 -0.006955421 0.02140113 0.013126515 -0.055393908 -313.07345 0 1409000 -313.07345 -313.07345 0.00013011254 0.00018747043 -0.00053776039 0.00074062758 -313.07345 0 1409026 -313.07345 -313.07345 -1.5099874e-05 -0.0001870686 -0.00011807835 0.00025984733 -313.07345 0 Loop time of 8.83447 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.073287748 -313.073447663 -313.073447663 Force two-norm initial, final = 0.338023 4.35636e-07 Force max component initial, final = 0.249288 3.15297e-07 Final line search alpha, max atom move = 1 3.15297e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1014 | 8.1014 | 8.1014 | 0.0 | 91.70 Neigh | 0.19263 | 0.19263 | 0.19263 | 0.0 | 2.18 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 1.64 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.01 Other | | 0.3944 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 1409026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409026 -313.04645 -313.04645 60.286295 137.36261 -150.61634 194.11262 -313.04645 0 1409100 -313.04675 -313.04675 0.93657855 0.92082716 2.3143781 -0.42546957 -313.04675 0 1409200 -313.04676 -313.04676 -1.2234028 -0.97305582 -1.1151643 -1.5819884 -313.04676 0 1409300 -313.04676 -313.04676 -0.062256457 0.42830949 -0.014152472 -0.60092639 -313.04676 0 1409400 -313.04676 -313.04676 0.028559592 -0.028579862 0.35691119 -0.24265256 -313.04676 0 1409500 -313.04676 -313.04676 0.0029560475 0.0026106241 -0.011827959 0.018085477 -313.04676 0 1409600 -313.04676 -313.04676 -0.00061907587 -0.00034173742 -0.00092713536 -0.00058835482 -313.04676 0 1409700 -313.04676 -313.04676 8.5229915e-06 5.3890375e-06 4.3713453e-05 -2.3533516e-05 -313.04676 0 1409710 -313.04676 -313.04676 -1.7908498e-05 4.3082209e-05 -0.00010039655 3.5888432e-06 -313.04676 0 Loop time of 11.4672 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.046453507 -313.046755226 -313.046755226 Force two-norm initial, final = 0.347477 1.33503e-07 Force max component initial, final = 0.235522 1.21842e-07 Final line search alpha, max atom move = 1 1.21842e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 91.79 Neigh | 0.1204 | 0.1204 | 0.1204 | 0.0 | 1.05 Comm | 0.079396 | 0.079396 | 0.079396 | 0.0 | 0.69 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.01 Other | | 0.7393 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 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 : 1409710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409710 -312.9911 -312.9911 109.21524 13.694705 -127.64388 441.5949 -312.9911 0 1409800 -312.99233 -312.99233 2.485544 12.266959 6.4958098 -11.306137 -312.99233 0 1409900 -312.99235 -312.99235 0.22099179 2.1774722 -4.1598146 2.6453178 -312.99235 0 1410000 -312.99235 -312.99235 1.9597817 -0.92350313 6.9696948 -0.16684648 -312.99235 0 1410100 -312.99235 -312.99235 1.068657 1.770491 0.36860298 1.0668769 -312.99235 0 1410200 -312.99235 -312.99235 0.014014138 0.052985008 0.026615371 -0.037557966 -312.99235 0 1410260 -312.99235 -312.99235 0.047778961 0.052577165 0.0072151922 0.083544524 -312.99235 0 Loop time of 9.60128 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.991098764 -312.99235272 -312.99235272 Force two-norm initial, final = 0.572685 0.000132463 Force max component initial, final = 0.535842 0.000101362 Final line search alpha, max atom move = 1 0.000101362 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4232 | 8.4232 | 8.4232 | 0.0 | 87.73 Neigh | 0.46387 | 0.46387 | 0.46387 | 0.0 | 4.83 Comm | 0.23937 | 0.23937 | 0.23937 | 0.0 | 2.49 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.01 Other | | 0.4733 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 Neighbor list builds = 88 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 : 1410260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410260 -312.91131 -312.91131 114.03034 -62.977487 -100.27728 505.34579 -312.91131 0 1410300 -312.91328 -312.91328 25.296324 9.3201625 9.7292686 56.839542 -312.91328 0 1410400 -312.91354 -312.91354 0.87363541 0.96976926 1.2258523 0.42528468 -312.91354 0 1410500 -312.91354 -312.91354 3.0957474 4.9119992 1.0263569 3.3488862 -312.91354 0 1410600 -312.91354 -312.91354 -0.34345884 -0.13736241 -0.81892039 -0.074093736 -312.91354 0 1410700 -312.91354 -312.91354 -0.014609507 -0.28419455 0.34843553 -0.10806949 -312.91354 0 1410800 -312.91354 -312.91354 0.0007358503 0.0083931585 0.0057123879 -0.011897995 -312.91354 0 1410900 -312.91354 -312.91354 -0.00023504782 -0.00035630803 -9.3913583e-05 -0.00025492185 -312.91354 0 1410992 -312.91354 -312.91354 5.7994554e-07 -0.00013069282 0.00012478155 7.6511116e-06 -312.91354 0 Loop time of 12.9358 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.911313594 -312.913544236 -312.913544236 Force two-norm initial, final = 0.655487 2.24052e-07 Force max component initial, final = 0.613292 1.58661e-07 Final line search alpha, max atom move = 1 1.58661e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.132 | 11.132 | 11.132 | 0.0 | 86.05 Neigh | 0.70949 | 0.70949 | 0.70949 | 0.0 | 5.48 Comm | 0.29949 | 0.29949 | 0.29949 | 0.0 | 2.32 Output | 0.020587 | 0.020587 | 0.020587 | 0.0 | 0.16 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.01 Other | | 0.7729 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25253 Ave neighs/atom = 217.698 Neighbor list builds = 154 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 : 1410992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410992 -312.8136 -312.8136 164.28305 -104.26602 -65.121843 662.23703 -312.8136 0 1411000 -312.81599 -312.81599 -35.778521 -130.11076 243.64475 -220.86956 -312.81599 0 1411100 -312.81686 -312.81686 -2.6500959 -0.7573828 -3.2558152 -3.9370898 -312.81686 0 1411200 -312.81686 -312.81686 0.15053924 0.12951514 0.070762104 0.25134049 -312.81686 0 1411300 -312.81687 -312.81687 0.80403458 0.31901003 1.2500222 0.84307152 -312.81687 0 1411400 -312.81687 -312.81687 -0.05519157 -0.077293055 0.0099433454 -0.098224999 -312.81687 0 1411500 -312.81687 -312.81687 -0.03100189 -0.037965976 -0.027305336 -0.02773436 -312.81687 0 1411555 -312.81687 -312.81687 -0.0037522894 -0.0039913505 -0.0053858997 -0.0018796181 -312.81687 0 Loop time of 9.76685 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.813602505 -312.816865535 -312.816865535 Force two-norm initial, final = 0.848794 8.49342e-06 Force max component initial, final = 0.803869 6.53938e-06 Final line search alpha, max atom move = 1 6.53938e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5934 | 8.5934 | 8.5934 | 0.0 | 87.99 Neigh | 0.43231 | 0.43231 | 0.43231 | 0.0 | 4.43 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 1.37 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.058255 | 0.058255 | 0.058255 | 0.0 | 0.60 Other | | 0.5487 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411555 -312.70454 -312.70454 180.42727 -184.75235 -24.527575 750.56175 -312.70454 0 1411600 -312.70843 -312.70843 -35.208803 -94.872628 14.231626 -24.985408 -312.70843 0 1411700 -312.70864 -312.70864 0.024490059 -2.6663102 1.6893807 1.0503997 -312.70864 0 1411800 -312.70865 -312.70865 -0.18241717 -0.3536417 0.51352882 -0.70713864 -312.70865 0 1411900 -312.70865 -312.70865 0.77645013 0.86861345 1.5802883 -0.11955136 -312.70865 0 1412000 -312.70865 -312.70865 -0.18460301 -0.12779927 -0.25893561 -0.16707415 -312.70865 0 1412038 -312.70865 -312.70865 -0.048693751 -0.055692421 -0.031543382 -0.058845448 -312.70865 0 Loop time of 8.62075 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.704542349 -312.70864681 -312.70864681 Force two-norm initial, final = 0.973473 0.000117638 Force max component initial, final = 0.911298 7.14369e-05 Final line search alpha, max atom move = 1 7.14369e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4225 | 7.4225 | 7.4225 | 0.0 | 86.10 Neigh | 0.56163 | 0.56163 | 0.56163 | 0.0 | 6.51 Comm | 0.12806 | 0.12806 | 0.12806 | 0.0 | 1.49 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.01 Other | | 0.5072 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1412038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412038 -312.59143 -312.59143 147.15714 -279.50418 -38.183797 759.15939 -312.59143 0 1412100 -312.59556 -312.59556 -21.717222 22.783829 -30.232798 -57.702698 -312.59556 0 1412200 -312.59565 -312.59565 -1.0864378 -1.1506792 -0.18815623 -1.9204778 -312.59565 0 1412300 -312.59565 -312.59565 -0.0077712127 -0.082518599 -0.36554621 0.42475117 -312.59565 0 1412400 -312.59565 -312.59565 -0.0057182497 -0.016058762 0.010233945 -0.011329932 -312.59565 0 1412500 -312.59565 -312.59565 0.0084407033 0.0066307333 0.0032506086 0.015440768 -312.59565 0 1412600 -312.59565 -312.59565 6.435782e-06 2.709144e-05 9.4666337e-05 -0.00010245043 -312.59565 0 1412700 -312.59565 -312.59565 2.2523408e-07 1.5784891e-07 2.9379056e-07 2.2406276e-07 -312.59565 0 1412800 -312.59565 -312.59565 -1.5697005e-08 -7.0861092e-08 -8.6049428e-09 3.2375019e-08 -312.59565 0 1412894 -312.59565 -312.59565 1.4144273e-08 1.4272028e-08 1.8298012e-08 9.8627784e-09 -312.59565 0 Loop time of 14.5214 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.591434991 -312.59565042 -312.59565042 Force two-norm initial, final = 1.01873 3.33069e-11 Force max component initial, final = 0.921998 2.22268e-11 Final line search alpha, max atom move = 1 2.22268e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.899 | 12.899 | 12.899 | 0.0 | 88.83 Neigh | 0.46482 | 0.46482 | 0.46482 | 0.0 | 3.20 Comm | 0.33937 | 0.33937 | 0.33937 | 0.0 | 2.34 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 0.01 Other | | 0.8157 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1412894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412894 -312.47884 -312.47884 148.97878 -295.69582 -20.347263 762.97942 -312.47884 0 1412900 -312.48157 -312.48157 6.4311036 -30.051003 42.396442 6.9478715 -312.48157 0 1413000 -312.48296 -312.48296 -5.398265 -3.9317765 -9.5935943 -2.6694241 -312.48296 0 1413100 -312.48296 -312.48296 0.036358896 0.81121534 -0.052038053 -0.6501006 -312.48296 0 1413200 -312.48296 -312.48296 -0.18716623 -1.5732658 0.72375032 0.28801681 -312.48296 0 1413300 -312.48296 -312.48296 -0.029697205 -0.036366147 -0.068278219 0.01555275 -312.48296 0 1413389 -312.48296 -312.48296 0.00075965237 0.0018945426 0.002800695 -0.0024162804 -312.48296 0 Loop time of 8.45724 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.478835295 -312.482962655 -312.482962655 Force two-norm initial, final = 1.0286 5.21835e-06 Force max component initial, final = 0.92685 3.40279e-06 Final line search alpha, max atom move = 1 3.40279e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4823 | 7.4823 | 7.4823 | 0.0 | 88.47 Neigh | 0.39447 | 0.39447 | 0.39447 | 0.0 | 4.66 Comm | 0.16865 | 0.16865 | 0.16865 | 0.0 | 1.99 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.01 Other | | 0.4105 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 1413389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413389 -312.3727 -312.3727 142.5197 -255.39485 -67.199304 750.15325 -312.3727 0 1413400 -312.37566 -312.37566 25.138261 -74.182681 145.66216 3.9353016 -312.37566 0 1413500 -312.3765 -312.3765 5.3200326 15.503331 -23.358687 23.815454 -312.3765 0 1413600 -312.37651 -312.37651 0.15056574 2.1494176 0.61983892 -2.3175593 -312.37651 0 1413700 -312.37651 -312.37651 0.24802013 -2.3710471 3.41446 -0.29935251 -312.37651 0 1413800 -312.37651 -312.37651 0.11963094 0.089087601 0.089146937 0.18065827 -312.37651 0 1413900 -312.37651 -312.37651 0.067277631 0.098402005 0.030976545 0.072454345 -312.37651 0 1414000 -312.37651 -312.37651 0.077632397 0.13674643 0.064954168 0.03119659 -312.37651 0 1414100 -312.37651 -312.37651 -0.012293261 0.0023823862 -0.0088375106 -0.03042466 -312.37651 0 1414200 -312.37651 -312.37651 -0.0068786102 -0.0090013047 -0.003615567 -0.0080189587 -312.37651 0 1414227 -312.37651 -312.37651 0.00043000707 0.001486417 5.2645492e-05 -0.00024904133 -312.37651 0 Loop time of 14.2995 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.372699241 -312.376513905 -312.376513905 Force two-norm initial, final = 0.997642 2.29077e-06 Force max component initial, final = 0.911486 1.80694e-06 Final line search alpha, max atom move = 1 1.80694e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.77 | 12.77 | 12.77 | 0.0 | 89.30 Neigh | 0.48165 | 0.48165 | 0.48165 | 0.0 | 3.37 Comm | 0.15257 | 0.15257 | 0.15257 | 0.0 | 1.07 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.01 Other | | 0.8934 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414227 -312.27895 -312.27895 166.99672 -217.12177 -30.077428 748.18935 -312.27895 0 1414300 -312.28216 -312.28216 11.72771 10.702694 16.194943 8.285492 -312.28216 0 1414400 -312.2822 -312.2822 3.0575837 3.7447746 1.2246686 4.2033078 -312.2822 0 1414500 -312.2822 -312.2822 0.25884614 0.27655446 0.70727756 -0.20729362 -312.2822 0 1414600 -312.2822 -312.2822 0.058177592 -0.0076129798 0.1933771 -0.011231344 -312.2822 0 1414700 -312.2822 -312.2822 0.081403373 0.075888543 0.085612025 0.082709551 -312.2822 0 1414800 -312.2822 -312.2822 0.0066062107 0.0077101987 -0.0021983856 0.014306819 -312.2822 0 1414900 -312.2822 -312.2822 0.053058925 0.094869507 -0.0095668916 0.073874162 -312.2822 0 1415000 -312.2822 -312.2822 0.00048467438 -0.0076874653 0.0080752532 0.0010662352 -312.2822 0 1415100 -312.2822 -312.2822 2.7815284e-05 4.3865953e-05 3.3924102e-05 5.6557973e-06 -312.2822 0 1415115 -312.2822 -312.2822 -8.967968e-08 -2.7228526e-07 1.1408359e-07 -1.1083737e-07 -312.2822 0 Loop time of 15.1159 on 1 procs for 888 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.278947237 -312.28220431 -312.28220431 Force two-norm initial, final = 0.974387 2.00353e-09 Force max component initial, final = 0.909347 5.07893e-10 Final line search alpha, max atom move = 1 5.07893e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.545 | 13.545 | 13.545 | 0.0 | 89.61 Neigh | 0.42349 | 0.42349 | 0.42349 | 0.0 | 2.80 Comm | 0.35486 | 0.35486 | 0.35486 | 0.0 | 2.35 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.15 Other | | 0.7694 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415115 -312.20039 -312.20039 173.9531 -199.6736 33.641321 687.89157 -312.20039 0 1415200 -312.20291 -312.20291 -28.400188 -19.972903 -36.133905 -29.093756 -312.20291 0 1415300 -312.20294 -312.20294 -0.19121084 -1.3736054 0.69782157 0.1021513 -312.20294 0 1415400 -312.20294 -312.20294 -0.43694163 -0.91809029 -0.40195571 0.0092211053 -312.20294 0 1415500 -312.20294 -312.20294 0.16136192 0.27353233 -0.33943828 0.54999171 -312.20294 0 1415600 -312.20294 -312.20294 0.0010708576 0.00614941 -0.0033074706 0.00037063323 -312.20294 0 1415700 -312.20294 -312.20294 0.00016122325 0.00011967351 0.00013236829 0.00023162796 -312.20294 0 1415800 -312.20294 -312.20294 1.2393637e-06 -3.0306323e-06 -4.4067255e-06 1.1155449e-05 -312.20294 0 1415900 -312.20294 -312.20294 4.359751e-09 -4.9513161e-09 -2.8643865e-09 2.0894956e-08 -312.20294 0 1416000 -312.20294 -312.20294 2.8956193e-09 5.8363355e-09 -2.1430485e-09 4.9935708e-09 -312.20294 0 1416074 -312.20294 -312.20294 2.2921719e-09 3.5021074e-09 2.0257337e-09 1.3486746e-09 -312.20294 0 Loop time of 16.1279 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.200385526 -312.202944672 -312.202944672 Force two-norm initial, final = 0.893172 5.50915e-12 Force max component initial, final = 0.836286 4.25945e-12 Final line search alpha, max atom move = 1 4.25945e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.417 | 14.417 | 14.417 | 0.0 | 89.39 Neigh | 0.47886 | 0.47886 | 0.47886 | 0.0 | 2.97 Comm | 0.2471 | 0.2471 | 0.2471 | 0.0 | 1.53 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0020638 | 0.0020638 | 0.0020638 | 0.0 | 0.01 Other | | 0.9824 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1416074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416074 -312.13891 -312.13891 137.77982 -101.27179 39.258039 475.35322 -312.13891 0 1416100 -312.14024 -312.14024 -9.3869074 27.597545 -41.275532 -14.482736 -312.14024 0 1416200 -312.14036 -312.14036 1.0007639 -0.58677139 3.7591594 -0.1700963 -312.14036 0 1416300 -312.14036 -312.14036 0.19630737 -2.5064288 0.42918539 2.6661655 -312.14036 0 1416400 -312.14036 -312.14036 -0.16470079 0.13348085 0.25657688 -0.8841601 -312.14036 0 1416500 -312.14036 -312.14036 0.00032595194 0.00036212835 -0.0003179526 0.00093368008 -312.14036 0 1416600 -312.14036 -312.14036 1.4096753e-05 3.0160421e-05 1.8756097e-05 -6.6262604e-06 -312.14036 0 1416700 -312.14036 -312.14036 2.1755792e-06 4.9703779e-06 -1.1615792e-07 1.6725175e-06 -312.14036 0 1416800 -312.14036 -312.14036 5.9337862e-09 9.1683457e-10 1.5093219e-08 1.7913054e-09 -312.14036 0 1416900 -312.14036 -312.14036 -1.2345854e-09 -5.9650709e-10 -2.0151518e-09 -1.0920973e-09 -312.14036 0 1416903 -312.14036 -312.14036 7.5925504e-10 -7.9927575e-12 -4.9943379e-10 2.7851917e-09 -312.14036 0 Loop time of 13.891 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.138913648 -312.140361161 -312.140361161 Force two-norm initial, final = 0.61243 4.29134e-12 Force max component initial, final = 0.578058 3.38691e-12 Final line search alpha, max atom move = 1 3.38691e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.681 | 12.681 | 12.681 | 0.0 | 91.29 Neigh | 0.17044 | 0.17044 | 0.17044 | 0.0 | 1.23 Comm | 0.27128 | 0.27128 | 0.27128 | 0.0 | 1.95 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.018037 | 0.018037 | 0.018037 | 0.0 | 0.13 Other | | 0.7494 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 55 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 : 1416903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416903 -312.0945 -312.0945 34.208652 -162.22658 -13.651002 278.50354 -312.0945 0 1417000 -312.0951 -312.0951 -0.14245768 -0.57226678 -0.5730314 0.71792515 -312.0951 0 1417100 -312.0951 -312.0951 -1.1332584 -1.7130965 0.085620371 -1.772299 -312.0951 0 1417200 -312.0951 -312.0951 0.76569892 0.86371346 0.76945086 0.66393245 -312.0951 0 1417300 -312.0951 -312.0951 -0.13063279 -0.21818416 -0.038761714 -0.1349525 -312.0951 0 1417400 -312.0951 -312.0951 -0.21761497 -0.16062679 -0.10511515 -0.38710297 -312.0951 0 1417500 -312.0951 -312.0951 0.023012262 0.046347504 -0.0099620314 0.032651313 -312.0951 0 1417600 -312.0951 -312.0951 0.0030228172 0.10380953 -0.032416095 -0.06232498 -312.0951 0 1417693 -312.0951 -312.0951 -0.00030777158 -0.0036609188 -0.00099664193 0.003734246 -312.0951 0 Loop time of 13.1749 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.09450449 -312.09510319 -312.09510319 Force two-norm initial, final = 0.405516 6.63351e-06 Force max component initial, final = 0.338752 4.54173e-06 Final line search alpha, max atom move = 1 4.54173e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.821 | 11.821 | 11.821 | 0.0 | 89.72 Neigh | 0.23438 | 0.23438 | 0.23438 | 0.0 | 1.78 Comm | 0.26815 | 0.26815 | 0.26815 | 0.0 | 2.04 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.01 Other | | 0.8497 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 1417693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417693 -312.06945 -312.06945 6.9733564 -109.04081 -15.619641 145.58052 -312.06945 0 1417700 -312.06959 -312.06959 25.871273 -37.973068 58.192474 57.394412 -312.06959 0 1417800 -312.06963 -312.06963 -2.0523813 -1.4281372 -2.9073373 -1.8216693 -312.06963 0 1417900 -312.06963 -312.06963 0.61601628 0.91108457 0.71332715 0.22363713 -312.06963 0 1418000 -312.06963 -312.06963 0.22697452 0.28591416 0.5190075 -0.12399808 -312.06963 0 1418100 -312.06963 -312.06963 0.10368344 0.081886031 0.068395248 0.16076903 -312.06963 0 1418200 -312.06963 -312.06963 -0.00037136472 -0.00052990191 -0.00036490179 -0.00021929045 -312.06963 0 1418300 -312.06963 -312.06963 1.8121818e-05 3.2293932e-05 8.9164453e-05 -6.7092933e-05 -312.06963 0 1418323 -312.06963 -312.06963 -2.4881125e-07 -5.4485186e-07 -8.5153854e-08 -1.1642802e-07 -312.06963 0 Loop time of 10.4687 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.069450626 -312.069627881 -312.069627881 Force two-norm initial, final = 0.229355 5.37549e-09 Force max component initial, final = 0.177086 1.77348e-09 Final line search alpha, max atom move = 1 1.77348e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5038 | 9.5038 | 9.5038 | 0.0 | 90.78 Neigh | 0.12115 | 0.12115 | 0.12115 | 0.0 | 1.16 Comm | 0.26714 | 0.26714 | 0.26714 | 0.0 | 2.55 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.21 Other | | 0.5546 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418323 -312.06362 -312.06362 7.9533895 -20.456716 2.322377 41.994508 -312.06362 0 1418400 -312.06364 -312.06364 -0.98766973 -1.1965884 -0.96769713 -0.79872365 -312.06364 0 1418500 -312.06364 -312.06364 0.10303308 0.065341928 -0.18915484 0.43291215 -312.06364 0 1418600 -312.06364 -312.06364 0.04991808 0.13795077 0.074163878 -0.062360408 -312.06364 0 1418700 -312.06364 -312.06364 -0.25877503 -0.14638732 -0.29513267 -0.33480509 -312.06364 0 1418758 -312.06364 -312.06364 0.0014436241 0.0033071503 -0.0015247364 0.0025484585 -312.06364 0 Loop time of 7.18712 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.063619256 -312.063639812 -312.063639812 Force two-norm initial, final = 0.0598284 1.70107e-05 Force max component initial, final = 0.051084 4.02308e-06 Final line search alpha, max atom move = 1 4.02308e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6145 | 6.6145 | 6.6145 | 0.0 | 92.03 Neigh | 0.046001 | 0.046001 | 0.046001 | 0.0 | 0.64 Comm | 0.11691 | 0.11691 | 0.11691 | 0.0 | 1.63 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.01 Other | | 0.4086 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418758 -312.07672 -312.07672 -43.665085 -1.4277349 -3.2582814 -126.30924 -312.07672 0 1418800 -312.07681 -312.07681 4.0299228 11.439755 1.1615482 -0.51153504 -312.07681 0 1418900 -312.07683 -312.07683 0.35343219 -0.026563166 0.65904005 0.42781968 -312.07683 0 1419000 -312.07683 -312.07683 0.28897259 0.35776819 -0.51999344 1.029143 -312.07683 0 1419100 -312.07683 -312.07683 0.10824752 -0.2791487 0.29714835 0.3067429 -312.07683 0 1419200 -312.07683 -312.07683 -0.046778133 -0.30131474 0.27697676 -0.11599642 -312.07683 0 1419300 -312.07683 -312.07683 -0.02512692 0.019898211 -0.051181283 -0.04409769 -312.07683 0 1419398 -312.07683 -312.07683 -9.7716108e-05 0.00026132353 0.00035797652 -0.00091244838 -312.07683 0 Loop time of 10.8011 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.076719922 -312.076828217 -312.076828217 Force two-norm initial, final = 0.158295 1.39639e-06 Force max component initial, final = 0.15365 1.10995e-06 Final line search alpha, max atom move = 1 1.10995e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5751 | 9.5751 | 9.5751 | 0.0 | 88.65 Neigh | 0.32222 | 0.32222 | 0.32222 | 0.0 | 2.98 Comm | 0.38337 | 0.38337 | 0.38337 | 0.0 | 3.55 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.20 Other | | 0.4985 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 1419398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419398 -312.10988 -312.10988 -70.742817 17.564406 29.97983 -259.77269 -312.10988 0 1419400 -312.10992 -312.10992 -31.508948 -50.004535 -51.479465 6.9571539 -312.10992 0 1419500 -312.11029 -312.11029 -2.9342294 -10.502687 4.3150359 -2.6150375 -312.11029 0 1419600 -312.1103 -312.1103 0.014242611 -0.23242579 1.151122 -0.87596838 -312.1103 0 1419700 -312.1103 -312.1103 0.090443566 -0.021475767 0.14129627 0.1515102 -312.1103 0 1419800 -312.1103 -312.1103 0.026361009 -0.018422074 0.082647082 0.014858018 -312.1103 0 1419900 -312.1103 -312.1103 8.924991e-05 0.0006270016 0.00018908084 -0.00054833271 -312.1103 0 1419916 -312.1103 -312.1103 0.00014366369 0.00028616529 8.2653394e-05 6.2172378e-05 -312.1103 0 Loop time of 8.78405 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.109881276 -312.110295255 -312.110295255 Force two-norm initial, final = 0.328555 5.0548e-07 Force max component initial, final = 0.315982 3.48045e-07 Final line search alpha, max atom move = 1 3.48045e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7684 | 7.7684 | 7.7684 | 0.0 | 88.44 Neigh | 0.17724 | 0.17724 | 0.17724 | 0.0 | 2.02 Comm | 0.16516 | 0.16516 | 0.16516 | 0.0 | 1.88 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.01 Other | | 0.6719 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 1419916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419916 -312.16163 -312.16163 -108.13897 114.00346 -11.469298 -426.95107 -312.16163 0 1420000 -312.16278 -312.16278 -24.608776 -29.185463 -24.894077 -19.746787 -312.16278 0 1420100 -312.16284 -312.16284 1.5302469 1.7145209 0.90402998 1.97219 -312.16284 0 1420200 -312.16284 -312.16284 2.390827 1.6643655 2.6287366 2.8793789 -312.16284 0 1420300 -312.16284 -312.16284 0.019939422 -0.87828623 0.97197592 -0.033871426 -312.16284 0 1420400 -312.16284 -312.16284 0.018466776 0.12768069 0.013446271 -0.08572663 -312.16284 0 1420500 -312.16284 -312.16284 -0.024385424 -0.026959799 -0.023183935 -0.023012539 -312.16284 0 1420600 -312.16284 -312.16284 -0.00087190936 4.9322709e-05 0.0029251683 -0.0055902191 -312.16284 0 1420635 -312.16284 -312.16284 4.4769149e-05 0.00022235114 -0.00015371841 6.5674721e-05 -312.16284 0 Loop time of 12.2837 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.161626455 -312.162842171 -312.162842171 Force two-norm initial, final = 0.551975 9.06827e-07 Force max component initial, final = 0.519273 2.70344e-07 Final line search alpha, max atom move = 1 2.70344e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 89.26 Neigh | 0.38247 | 0.38247 | 0.38247 | 0.0 | 3.11 Comm | 0.31261 | 0.31261 | 0.31261 | 0.0 | 2.54 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0016685 | 0.0016685 | 0.0016685 | 0.0 | 0.01 Other | | 0.6228 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1420635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420635 -312.23186 -312.23186 -131.39932 161.26601 -11.50063 -543.96332 -312.23186 0 1420700 -312.23363 -312.23363 -16.612306 10.66406 -18.56092 -41.940057 -312.23363 0 1420800 -312.23376 -312.23376 -0.74771273 1.7968097 -3.6325325 -0.40741538 -312.23376 0 1420900 -312.23376 -312.23376 0.24947674 1.9120012 -1.5199669 0.35639591 -312.23376 0 1421000 -312.23376 -312.23376 -0.024605143 -0.022134476 0.015896848 -0.067577802 -312.23376 0 1421091 -312.23376 -312.23376 0.0004391569 0.00037199816 0.00046485108 0.00048062146 -312.23376 0 Loop time of 8.07971 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.231861534 -312.233764442 -312.233764442 Force two-norm initial, final = 0.709122 1.13337e-06 Force max component initial, final = 0.66143 5.84438e-07 Final line search alpha, max atom move = 1 5.84438e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8102 | 6.8102 | 6.8102 | 0.0 | 84.29 Neigh | 0.59942 | 0.59942 | 0.59942 | 0.0 | 7.42 Comm | 0.21864 | 0.21864 | 0.21864 | 0.0 | 2.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.01 Other | | 0.4502 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 99 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 : 1421091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421091 -312.31845 -312.31845 -84.324787 267.12957 19.601475 -539.7054 -312.31845 0 1421100 -312.31999 -312.31999 -142.21088 -46.263239 -218.78628 -161.58312 -312.31999 0 1421200 -312.32064 -312.32064 8.3972088 8.4001695 18.270085 -1.4786279 -312.32064 0 1421300 -312.32065 -312.32065 0.40394194 -1.5468322 1.7676113 0.99104674 -312.32065 0 1421400 -312.32065 -312.32065 0.02888203 0.10795365 0.28421607 -0.30552364 -312.32065 0 1421500 -312.32065 -312.32065 -7.7457937e-05 0.003319188 0.0077223443 -0.011273906 -312.32065 0 1421570 -312.32065 -312.32065 -0.00021216101 0.00017647328 -0.0002515433 -0.000561413 -312.32065 0 Loop time of 8.36239 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.318446953 -312.320650147 -312.320650147 Force two-norm initial, final = 0.756664 8.8937e-07 Force max component initial, final = 0.65607 6.82554e-07 Final line search alpha, max atom move = 1 6.82554e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2629 | 7.2629 | 7.2629 | 0.0 | 86.85 Neigh | 0.40146 | 0.40146 | 0.40146 | 0.0 | 4.80 Comm | 0.22296 | 0.22296 | 0.22296 | 0.0 | 2.67 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.01 Other | | 0.4738 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 1421570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421570 -312.41732 -312.41732 -72.100053 307.34178 83.724632 -607.36657 -312.41732 0 1421600 -312.41993 -312.41993 -87.490194 -117.07085 -7.9260929 -137.47364 -312.41993 0 1421700 -312.42017 -312.42017 1.1819897 -3.0101752 4.6795492 1.8765952 -312.42017 0 1421800 -312.42018 -312.42018 -0.57550705 -2.7267698 0.11971017 0.88053843 -312.42018 0 1421900 -312.42018 -312.42018 -0.081114487 1.5335954 -1.1340223 -0.64291662 -312.42018 0 1422000 -312.42018 -312.42018 -0.07556409 -0.1787085 -0.083403815 0.035420045 -312.42018 0 1422100 -312.42018 -312.42018 0.0034544665 -0.036694689 -0.0020690275 0.049127116 -312.42018 0 1422200 -312.42018 -312.42018 0.0073200848 0.0072949761 0.032733139 -0.018067861 -312.42018 0 1422300 -312.42018 -312.42018 -0.00070834887 0.0018064532 -0.0033696703 -0.00056182957 -312.42018 0 1422400 -312.42018 -312.42018 2.3077382e-08 -1.5963064e-09 -9.6370628e-09 8.0465514e-08 -312.42018 0 1422500 -312.42018 -312.42018 -2.4463039e-09 2.6519674e-09 -6.5274732e-10 -9.3381319e-09 -312.42018 0 1422504 -312.42018 -312.42018 -3.2622062e-09 -4.7821698e-09 -9.0021591e-09 3.9977103e-09 -312.42018 0 Loop time of 15.7374 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.417317397 -312.420178129 -312.420178129 Force two-norm initial, final = 0.86072 2.6001e-11 Force max component initial, final = 0.7382 1.094e-11 Final line search alpha, max atom move = 1 1.094e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 89.94 Neigh | 0.31436 | 0.31436 | 0.31436 | 0.0 | 2.00 Comm | 0.22938 | 0.22938 | 0.22938 | 0.0 | 1.46 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0022485 | 0.0022485 | 0.0022485 | 0.0 | 0.01 Other | | 1.036 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 1422504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422504 -312.52527 -312.52527 -135.67472 278.00409 12.042116 -697.07036 -312.52527 0 1422600 -312.52887 -312.52887 3.3258068 1.3249888 -0.59032651 9.2427581 -312.52887 0 1422700 -312.52895 -312.52895 -2.9966753 -1.8765776 -5.5027802 -1.6106681 -312.52895 0 1422800 -312.52895 -312.52895 -1.5611073 1.2219858 -2.956042 -2.9492656 -312.52895 0 1422900 -312.52895 -312.52895 -0.10412567 -0.35021393 0.060213609 -0.022376677 -312.52895 0 1423000 -312.52895 -312.52895 0.0020527187 -0.0062926783 0.0058538426 0.0065969919 -312.52895 0 1423100 -312.52895 -312.52895 -0.0013070873 -0.0021204728 7.7399109e-05 -0.0018781881 -312.52895 0 1423200 -312.52895 -312.52895 3.1258114e-05 4.061762e-05 5.4513333e-05 -1.3566099e-06 -312.52895 0 1423285 -312.52895 -312.52895 3.0533926e-08 5.9753202e-08 -1.4394443e-08 4.624302e-08 -312.52895 0 Loop time of 13.3855 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.525272898 -312.528950434 -312.528950434 Force two-norm initial, final = 0.942833 9.4045e-11 Force max component initial, final = 0.847101 7.2579e-11 Final line search alpha, max atom move = 1 7.2579e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 87.32 Neigh | 0.52536 | 0.52536 | 0.52536 | 0.0 | 3.92 Comm | 0.38631 | 0.38631 | 0.38631 | 0.0 | 2.89 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0017555 | 0.0017555 | 0.0017555 | 0.0 | 0.01 Other | | 0.7839 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 99 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 : 1423285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423285 -312.63736 -312.63736 -137.86081 274.03742 26.438038 -714.05789 -312.63736 0 1423300 -312.6404 -312.6404 20.606348 -36.733659 117.07255 -18.519843 -312.6404 0 1423400 -312.64132 -312.64132 23.648321 17.520351 34.257844 19.166768 -312.64132 0 1423500 -312.64134 -312.64134 -5.0688307 -4.3167976 -4.3157766 -6.5739179 -312.64134 0 1423600 -312.64134 -312.64134 0.011815036 0.034557135 -1.4185902 1.4194782 -312.64134 0 1423700 -312.64134 -312.64134 0.0050551858 0.032096913 -0.015602209 -0.0013291464 -312.64134 0 1423800 -312.64134 -312.64134 0.00061767234 0.00056926058 0.00089386572 0.00038989072 -312.64134 0 1423860 -312.64134 -312.64134 0.0012802512 0.0016171084 0.00097177617 0.001251869 -312.64134 0 Loop time of 9.94029 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.637359277 -312.641340762 -312.641340762 Force two-norm initial, final = 0.962156 2.75822e-06 Force max component initial, final = 0.867542 1.96373e-06 Final line search alpha, max atom move = 1 1.96373e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7761 | 8.7761 | 8.7761 | 0.0 | 88.29 Neigh | 0.40534 | 0.40534 | 0.40534 | 0.0 | 4.08 Comm | 0.28883 | 0.28883 | 0.28883 | 0.0 | 2.91 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.01 Other | | 0.4685 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423860 -312.74773 -312.74773 -146.69217 239.29117 19.324068 -698.69174 -312.74773 0 1423900 -312.75136 -312.75136 79.749574 54.793028 95.282204 89.17349 -312.75136 0 1424000 -312.75165 -312.75165 4.7624288 0.26461782 10.9761 3.0465686 -312.75165 0 1424100 -312.75165 -312.75165 -1.1717225 -0.81249161 -1.4363579 -1.2663179 -312.75165 0 1424200 -312.75166 -312.75166 0.49150399 0.50847738 1.4453141 -0.47927951 -312.75166 0 1424300 -312.75166 -312.75166 0.039787678 -0.081833946 0.21977775 -0.018580774 -312.75166 0 1424400 -312.75166 -312.75166 -0.007640253 0.001645524 -0.012105621 -0.012460662 -312.75166 0 1424500 -312.75166 -312.75166 -6.5431557e-05 -0.00024876588 3.4452639e-05 1.8018566e-05 -312.75166 0 1424600 -312.75166 -312.75166 -3.7890631e-07 -5.5822618e-07 -7.7493071e-07 1.9643796e-07 -312.75166 0 1424649 -312.75166 -312.75166 -1.7665734e-09 -2.1773611e-08 1.4609518e-08 1.8643724e-09 -312.75166 0 Loop time of 13.5646 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.747725326 -312.751657551 -312.751657551 Force two-norm initial, final = 0.93028 5.47493e-11 Force max component initial, final = 0.848675 2.64346e-11 Final line search alpha, max atom move = 1 2.64346e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.877 | 11.877 | 11.877 | 0.0 | 87.56 Neigh | 0.6043 | 0.6043 | 0.6043 | 0.0 | 4.46 Comm | 0.20365 | 0.20365 | 0.20365 | 0.0 | 1.50 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.01 Other | | 0.8781 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424649 -312.85094 -312.85094 -163.70811 162.53434 19.053011 -672.71169 -312.85094 0 1424700 -312.85419 -312.85419 18.415389 37.412988 -59.884556 77.717735 -312.85419 0 1424800 -312.8545 -312.8545 -9.5160852 -6.3763883 -5.208641 -16.963226 -312.8545 0 1424900 -312.85452 -312.85452 -0.88193207 -0.35624924 1.8086827 -4.0982297 -312.85452 0 1425000 -312.85452 -312.85452 0.21397496 0.14686686 0.22411053 0.27094748 -312.85452 0 1425100 -312.85452 -312.85452 0.010579069 -0.27359099 0.36270395 -0.057375751 -312.85452 0 1425200 -312.85452 -312.85452 -0.016374972 -0.03123668 0.0046843254 -0.022572563 -312.85452 0 1425300 -312.85452 -312.85452 0.040203026 0.062033711 0.0017674778 0.056807889 -312.85452 0 1425400 -312.85452 -312.85452 -0.016005818 -0.010702688 -0.020543869 -0.016770897 -312.85452 0 1425466 -312.85452 -312.85452 3.0916663e-06 1.383599e-05 2.6370134e-05 -3.0931125e-05 -312.85452 0 Loop time of 14.1834 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.850937027 -312.854523947 -312.854523947 Force two-norm initial, final = 0.871849 5.58731e-08 Force max component initial, final = 0.816925 3.75682e-08 Final line search alpha, max atom move = 1 3.75682e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.442 | 12.442 | 12.442 | 0.0 | 87.72 Neigh | 0.6687 | 0.6687 | 0.6687 | 0.0 | 4.71 Comm | 0.34241 | 0.34241 | 0.34241 | 0.0 | 2.41 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.01 Other | | 0.7283 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 1425466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425466 -312.94077 -312.94077 -187.51948 61.771614 57.49093 -681.82097 -312.94077 0 1425500 -312.94363 -312.94363 -4.3356719 0.42985651 -0.28923837 -13.147634 -312.94363 0 1425600 -312.94385 -312.94385 -0.50028839 20.043327 -24.707763 3.1635702 -312.94385 0 1425700 -312.94386 -312.94386 -0.56033687 -0.62353048 -0.67165177 -0.38582837 -312.94386 0 1425800 -312.94386 -312.94386 0.50057195 0.16152238 0.10681295 1.2333805 -312.94386 0 1425900 -312.94386 -312.94386 -0.11693125 -0.096298337 -0.09134141 -0.16315401 -312.94386 0 1426000 -312.94386 -312.94386 0.012280701 0.00075497989 0.006666832 0.02942029 -312.94386 0 1426081 -312.94386 -312.94386 4.597239e-05 -0.00029417555 -0.00013286108 0.00056495381 -312.94386 0 Loop time of 10.4847 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.940768075 -312.94385956 -312.94385956 Force two-norm initial, final = 0.858585 1.08449e-06 Force max component initial, final = 0.82778 6.86001e-07 Final line search alpha, max atom move = 1 6.86001e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3829 | 9.3829 | 9.3829 | 0.0 | 89.49 Neigh | 0.18554 | 0.18554 | 0.18554 | 0.0 | 1.77 Comm | 0.21599 | 0.21599 | 0.21599 | 0.0 | 2.06 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.20 Modify | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.21 Other | | 0.6579 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 59 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 : 1426081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426081 -313.01076 -313.01076 -136.31995 7.2957687 105.20603 -521.46164 -313.01076 0 1426100 -313.0123 -313.0123 -118.19359 -186.68703 -109.46674 -58.426995 -313.0123 0 1426200 -313.01262 -313.01262 1.6737277 0.56859307 -0.54143708 4.9940272 -313.01262 0 1426300 -313.01263 -313.01263 -1.4878543 -1.2470601 -1.0677534 -2.1487494 -313.01263 0 1426400 -313.01263 -313.01263 -0.0035370035 -0.035709061 0.043897779 -0.018799729 -313.01263 0 1426500 -313.01263 -313.01263 -2.437373e-05 -2.4327087e-05 -2.3169753e-05 -2.5624351e-05 -313.01263 0 1426600 -313.01263 -313.01263 2.8856928e-10 4.5123017e-10 -2.5199744e-09 2.9344521e-09 -313.01263 0 1426690 -313.01263 -313.01263 -1.1736554e-08 -1.0985268e-08 -1.3411609e-08 -1.0812784e-08 -313.01263 0 Loop time of 10.4101 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.010756476 -313.01262605 -313.01262605 Force two-norm initial, final = 0.664582 2.48688e-11 Force max component initial, final = 0.632919 1.62738e-11 Final line search alpha, max atom move = 1 1.62738e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2764 | 9.2764 | 9.2764 | 0.0 | 89.11 Neigh | 0.37702 | 0.37702 | 0.37702 | 0.0 | 3.62 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 1.41 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.038007 | 0.038007 | 0.038007 | 0.0 | 0.37 Other | | 0.5717 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426690 -313.05432 -313.05432 -50.725134 -40.501772 146.89494 -258.56857 -313.05432 0 1426700 -313.05474 -313.05474 6.9311421 16.294272 90.264948 -85.765793 -313.05474 0 1426800 -313.05491 -313.05491 2.1914606 5.4799152 0.35121028 0.74325619 -313.05491 0 1426900 -313.05492 -313.05492 -0.37779951 -1.2716861 -0.65611946 0.79440706 -313.05492 0 1427000 -313.05492 -313.05492 0.14856336 -0.34199022 0.29733866 0.49034164 -313.05492 0 1427100 -313.05492 -313.05492 0.067309181 0.039007566 0.10195706 0.060962916 -313.05492 0 1427103 -313.05492 -313.05492 -0.0096964105 0.014621848 0.0086001249 -0.052311204 -313.05492 0 Loop time of 7.26423 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.054320166 -313.05492496 -313.05492496 Force two-norm initial, final = 0.376614 7.312e-05 Force max component initial, final = 0.313774 6.34861e-05 Final line search alpha, max atom move = 1 6.34861e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2049 | 6.2049 | 6.2049 | 0.0 | 85.42 Neigh | 0.50665 | 0.50665 | 0.50665 | 0.0 | 6.97 Comm | 0.10488 | 0.10488 | 0.10488 | 0.0 | 1.44 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.01 Other | | 0.4466 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 78 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 : 1427103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427103 -313.06834 -313.06834 -55.545831 -148.1114 166.49837 -185.02446 -313.06834 0 1427200 -313.06852 -313.06852 -3.1867659 -6.7186085 -7.94312 5.1014309 -313.06852 0 1427300 -313.06852 -313.06852 0.51105122 1.8853658 -1.0872654 0.73505327 -313.06852 0 1427400 -313.06852 -313.06852 0.4838318 0.50865948 0.1379232 0.80491271 -313.06852 0 1427500 -313.06852 -313.06852 0.0037776349 0.0070022115 0.00092055782 0.0034101355 -313.06852 0 1427600 -313.06852 -313.06852 1.1590366e-06 3.0533871e-06 6.7536715e-07 -2.5164455e-07 -313.06852 0 1427675 -313.06852 -313.06852 -5.1033432e-07 -4.1646098e-07 -4.0189113e-07 -7.1265086e-07 -313.06852 0 Loop time of 9.76967 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.068336857 -313.068523127 -313.068523127 Force two-norm initial, final = 0.353708 1.11846e-09 Force max component initial, final = 0.224512 8.64778e-10 Final line search alpha, max atom move = 1 8.64778e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7289 | 8.7289 | 8.7289 | 0.0 | 89.35 Neigh | 0.23168 | 0.23168 | 0.23168 | 0.0 | 2.37 Comm | 0.23815 | 0.23815 | 0.23815 | 0.0 | 2.44 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.01 Other | | 0.5694 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1427675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427675 -313.05458 -313.05458 18.874807 -218.92741 194.9139 80.637929 -313.05458 0 1427700 -313.0547 -313.0547 -1.3955583 1.2736137 -2.7574441 -2.7028443 -313.0547 0 1427800 -313.05471 -313.05471 2.7797168 1.7108317 2.7717281 3.8565906 -313.05471 0 1427900 -313.05472 -313.05472 -0.14283782 0.067056314 -0.33925521 -0.15631457 -313.05472 0 1428000 -313.05472 -313.05472 0.089088199 0.070515437 0.067254474 0.12949469 -313.05472 0 1428100 -313.05472 -313.05472 -0.025004441 -0.0025591284 -0.018078615 -0.05437558 -313.05472 0 1428126 -313.05472 -313.05472 -9.3106661e-06 0.00031613619 0.00042628213 -0.00077035031 -313.05472 0 Loop time of 7.6304 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.054583464 -313.054716248 -313.054716248 Force two-norm initial, final = 0.370193 2.48612e-06 Force max component initial, final = 0.26563 9.34679e-07 Final line search alpha, max atom move = 1 9.34679e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7779 | 6.7779 | 6.7779 | 0.0 | 88.83 Neigh | 0.16856 | 0.16856 | 0.16856 | 0.0 | 2.21 Comm | 0.21368 | 0.21368 | 0.21368 | 0.0 | 2.80 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021383 | 0.021383 | 0.021383 | 0.0 | 0.28 Other | | 0.4487 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428126 -313.01779 -313.01779 20.248078 -268.96814 204.63051 125.08186 -313.01779 0 1428200 -313.0182 -313.0182 -6.889658 7.2573954 -19.533884 -8.3924855 -313.0182 0 1428300 -313.01821 -313.01821 -1.8013419 -0.12753539 -0.17541657 -5.1010738 -313.01821 0 1428400 -313.01821 -313.01821 0.23126631 -0.6124941 0.53199039 0.77430264 -313.01821 0 1428500 -313.01821 -313.01821 0.0067563321 0.20319436 -0.085757333 -0.097168031 -313.01821 0 1428600 -313.01821 -313.01821 -0.053418513 -0.047828402 -0.037815863 -0.074611275 -313.01821 0 1428700 -313.01821 -313.01821 -0.070864636 0.10861907 0.025844916 -0.3470579 -313.01821 0 1428800 -313.01821 -313.01821 -0.0089902107 -0.015595786 -0.024354736 0.012979889 -313.01821 0 1428900 -313.01821 -313.01821 0.00017782386 9.9578821e-05 0.0003067473 0.00012714547 -313.01821 0 1428972 -313.01821 -313.01821 -9.7502378e-06 -9.9316978e-06 -1.0194466e-05 -9.1245499e-06 -313.01821 0 Loop time of 14.1812 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.017790469 -313.018209746 -313.018209746 Force two-norm initial, final = 0.444158 2.33026e-08 Force max component initial, final = 0.326366 1.23676e-08 Final line search alpha, max atom move = 1 1.23676e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.902 | 12.902 | 12.902 | 0.0 | 90.98 Neigh | 0.21268 | 0.21268 | 0.21268 | 0.0 | 1.50 Comm | 0.16155 | 0.16155 | 0.16155 | 0.0 | 1.14 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0019836 | 0.0019836 | 0.0019836 | 0.0 | 0.01 Other | | 0.903 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1428972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428972 -312.96527 -312.96527 160.07287 -249.57212 245.22838 484.56234 -312.96527 0 1429000 -312.96647 -312.96647 -0.1449444 9.0502016 5.4111058 -14.896141 -312.96647 0 1429100 -312.96668 -312.96668 2.447636 1.7292896 2.9752367 2.6383816 -312.96668 0 1429200 -312.96669 -312.96669 -2.8425893 -4.2354939 -4.1592865 -0.13298745 -312.96669 0 1429300 -312.96669 -312.96669 1.2296226 0.15587639 0.35668875 3.1763028 -312.96669 0 1429400 -312.96669 -312.96669 0.085583521 -0.46843381 0.62930627 0.095878096 -312.96669 0 1429478 -312.96669 -312.96669 0.0098450857 -0.019897936 -0.0048288224 0.054262016 -312.96669 0 Loop time of 8.70103 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.965274798 -312.966688988 -312.966688988 Force two-norm initial, final = 0.736181 7.06943e-05 Force max component initial, final = 0.587985 6.58397e-05 Final line search alpha, max atom move = 1 6.58397e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6716 | 7.6716 | 7.6716 | 0.0 | 88.17 Neigh | 0.24242 | 0.24242 | 0.24242 | 0.0 | 2.79 Comm | 0.18559 | 0.18559 | 0.18559 | 0.0 | 2.13 Output | 0.020573 | 0.020573 | 0.020573 | 0.0 | 0.24 Modify | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.25 Other | | 0.5594 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 54 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 : 1429478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429478 -313.0151 -313.0151 -72.019673 -9.9547867 102.88148 -308.98571 -313.0151 0 1429500 -313.0158 -313.0158 -13.650124 -19.098546 -11.304025 -10.547801 -313.0158 0 1429600 -313.01596 -313.01596 1.7130413 -1.3004821 6.6260291 -0.18642298 -313.01596 0 1429700 -313.01596 -313.01596 -0.54530873 -0.47223282 -0.57348162 -0.59021175 -313.01596 0 1429800 -313.01596 -313.01596 0.0075276076 -0.19361187 0.013232128 0.20296257 -313.01596 0 1429900 -313.01596 -313.01596 -0.036011215 -0.087827102 -0.11613274 0.095926199 -313.01596 0 1429950 -313.01596 -313.01596 -0.0019248973 -0.0012043723 -0.0021983356 -0.0023719841 -313.01596 0 Loop time of 8.13481 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.015101022 -313.015960326 -313.015960326 Force two-norm initial, final = 0.411092 1.15831e-05 Force max component initial, final = 0.375023 2.87914e-06 Final line search alpha, max atom move = 1 2.87914e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1208 | 7.1208 | 7.1208 | 0.0 | 87.53 Neigh | 0.42104 | 0.42104 | 0.42104 | 0.0 | 5.18 Comm | 0.090579 | 0.090579 | 0.090579 | 0.0 | 1.11 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.01 Other | | 0.5011 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1429950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429950 -312.96195 -312.96195 52.530017 -353.17131 178.09152 332.66984 -312.96195 0 1430000 -312.96294 -312.96294 -9.4096173 -23.918223 3.3635654 -7.6741941 -312.96294 0 1430100 -312.96298 -312.96298 -2.4148079 -1.1955045 -3.3444237 -2.7044956 -312.96298 0 1430200 -312.96298 -312.96298 -0.15132673 -0.16003099 -0.28309757 -0.010851624 -312.96298 0 1430300 -312.96298 -312.96298 -0.017635523 0.036767636 0.028545992 -0.1182202 -312.96298 0 1430400 -312.96298 -312.96298 -0.00064427477 -0.00048486345 -0.00046359791 -0.00098436295 -312.96298 0 1430498 -312.96298 -312.96298 -1.0456511e-06 -8.4122999e-06 -9.5787338e-06 1.4854081e-05 -312.96298 0 Loop time of 9.31327 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.961948503 -312.962976711 -312.962976711 Force two-norm initial, final = 0.638567 2.9787e-08 Force max component initial, final = 0.428592 1.80241e-08 Final line search alpha, max atom move = 1 1.80241e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3994 | 8.3994 | 8.3994 | 0.0 | 90.19 Neigh | 0.18429 | 0.18429 | 0.18429 | 0.0 | 1.98 Comm | 0.32111 | 0.32111 | 0.32111 | 0.0 | 3.45 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.01 Other | | 0.407 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 1430498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430498 -312.90528 -312.90528 110.41784 -308.12402 175.8408 463.53674 -312.90528 0 1430500 -312.90547 -312.90547 36.825492 76.194074 50.178305 -15.895904 -312.90547 0 1430600 -312.90665 -312.90665 -7.4703826 3.5086178 -5.5892489 -20.330517 -312.90665 0 1430700 -312.90666 -312.90666 0.22275932 0.95081095 -1.1173531 0.83482016 -312.90666 0 1430800 -312.90666 -312.90666 -0.14501586 -0.13506664 -0.2100719 -0.089909033 -312.90666 0 1430900 -312.90666 -312.90666 -0.74538866 -0.16186785 -0.59498241 -1.4793157 -312.90666 0 1431000 -312.90666 -312.90666 -0.019165875 -0.042659512 -0.016594263 0.0017561489 -312.90666 0 1431100 -312.90666 -312.90666 -0.0024548013 -0.00057401697 -0.004700806 -0.0020895809 -312.90666 0 1431200 -312.90666 -312.90666 -0.000458197 -0.00057070133 -0.00041959388 -0.00038429578 -312.90666 0 1431300 -312.90666 -312.90666 -1.0968574e-06 -3.9843031e-07 -3.3107924e-06 4.186506e-07 -312.90666 0 1431364 -312.90666 -312.90666 -1.1491346e-06 2.3102457e-06 -9.7684467e-07 -4.7808049e-06 -312.90666 0 Loop time of 14.5238 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 = -312.905280061 -312.906658058 -312.906658058 Force two-norm initial, final = 0.721304 6.74046e-09 Force max component initial, final = 0.562589 5.80163e-09 Final line search alpha, max atom move = 1 5.80163e-09 Iterations, force evaluations = 866 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.156 | 13.156 | 13.156 | 0.0 | 90.58 Neigh | 0.25949 | 0.25949 | 0.25949 | 0.0 | 1.79 Comm | 0.26484 | 0.26484 | 0.26484 | 0.0 | 1.82 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.01 Other | | 0.8408 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1431364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431364 -312.85096 -312.85096 108.16138 -238.46827 175.83153 387.12086 -312.85096 0 1431400 -312.85205 -312.85205 -13.560442 -2.1458985 -15.446359 -23.089069 -312.85205 0 1431500 -312.85215 -312.85215 -1.0762929 -1.0756676 -1.0584904 -1.0947209 -312.85215 0 1431600 -312.85215 -312.85215 0.01180671 0.023232304 -0.077213474 0.089401299 -312.85215 0 1431700 -312.85215 -312.85215 0.30573504 -0.054766531 0.5723915 0.39958014 -312.85215 0 1431800 -312.85215 -312.85215 0.0029809917 0.0053306829 6.3337296e-05 0.003548955 -312.85215 0 1431855 -312.85215 -312.85215 -4.2912971e-05 -0.00078431581 0.00092410884 -0.00026853194 -312.85215 0 Loop time of 8.42958 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.850958162 -312.85215419 -312.85215419 Force two-norm initial, final = 0.606232 1.57851e-06 Force max component initial, final = 0.469917 1.12179e-06 Final line search alpha, max atom move = 1 1.12179e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4538 | 7.4538 | 7.4538 | 0.0 | 88.42 Neigh | 0.32734 | 0.32734 | 0.32734 | 0.0 | 3.88 Comm | 0.18919 | 0.18919 | 0.18919 | 0.0 | 2.24 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.01 Other | | 0.458 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431855 -312.80453 -312.80453 70.324043 -281.12033 143.54375 348.5487 -312.80453 0 1431900 -312.80536 -312.80536 3.1532844 0.58285163 2.3680057 6.5089959 -312.80536 0 1432000 -312.80541 -312.80541 -0.41755255 0.069205706 -0.383724 -0.93813935 -312.80541 0 1432100 -312.80541 -312.80541 0.18807605 0.35264437 -0.28018452 0.4917683 -312.80541 0 1432200 -312.80541 -312.80541 0.040874805 0.32995185 0.17879105 -0.38611849 -312.80541 0 1432300 -312.80541 -312.80541 0.11580995 0.033856673 0.17608981 0.13748336 -312.80541 0 1432400 -312.80541 -312.80541 0.015358605 -0.052540747 0.062550804 0.036065757 -312.80541 0 1432500 -312.80541 -312.80541 0.018055559 0.0026914107 0.03044859 0.021026676 -312.80541 0 1432600 -312.80541 -312.80541 2.2212296e-05 -0.00028094852 -0.00029782756 0.00064541296 -312.80541 0 1432700 -312.80541 -312.80541 2.1714269e-06 -2.511432e-06 4.4903143e-06 4.5353984e-06 -312.80541 0 1432765 -312.80541 -312.80541 -4.7059244e-10 -2.9258052e-09 -3.5401975e-09 5.0542254e-09 -312.80541 0 Loop time of 15.2948 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.804533743 -312.805408716 -312.805408716 Force two-norm initial, final = 0.582409 1.86714e-11 Force max component initial, final = 0.423168 6.13559e-12 Final line search alpha, max atom move = 1 6.13559e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.787 | 13.787 | 13.787 | 0.0 | 90.14 Neigh | 0.24179 | 0.24179 | 0.24179 | 0.0 | 1.58 Comm | 0.31638 | 0.31638 | 0.31638 | 0.0 | 2.07 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.01 Other | | 0.9472 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1432765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432765 -312.76819 -312.76819 57.672261 -245.04886 105.71179 312.35385 -312.76819 0 1432800 -312.76876 -312.76876 -1.2668946 -5.4116061 14.862573 -13.25165 -312.76876 0 1432900 -312.7688 -312.7688 0.74500229 0.2988289 1.2903464 0.64583156 -312.7688 0 1433000 -312.76881 -312.76881 1.1941203 0.75354808 2.6160862 0.2127267 -312.76881 0 1433100 -312.76881 -312.76881 0.46597333 0.19129088 0.76549673 0.44113238 -312.76881 0 1433200 -312.76881 -312.76881 -0.047185534 0.21756148 0.16601098 -0.52512906 -312.76881 0 1433300 -312.76881 -312.76881 0.38074959 0.21278768 0.5942148 0.33524628 -312.76881 0 1433400 -312.76881 -312.76881 -0.009737133 -0.065304308 0.080997343 -0.044904435 -312.76881 0 1433500 -312.76881 -312.76881 0.0049104019 0.014048447 -0.0069927811 0.0076755399 -312.76881 0 1433600 -312.76881 -312.76881 0.00065074712 0.0012508393 1.6154486e-05 0.00068524755 -312.76881 0 1433700 -312.76881 -312.76881 1.4359513e-06 1.3714859e-06 1.4070342e-06 1.5293337e-06 -312.76881 0 1433800 -312.76881 -312.76881 -4.2152189e-08 -6.226149e-08 -1.0875503e-08 -5.3319574e-08 -312.76881 0 1433900 -312.76881 -312.76881 4.1524014e-09 -4.9912435e-10 3.1851725e-09 9.7711561e-09 -312.76881 0 1434000 -312.76881 -312.76881 6.1325513e-10 1.0623303e-09 -1.8588428e-10 9.6331933e-10 -312.76881 0 1434029 -312.76881 -312.76881 -2.3037432e-09 -1.5418531e-09 -6.7763433e-09 1.4069666e-09 -312.76881 0 Loop time of 20.886 on 1 procs for 1264 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.768187177 -312.768806939 -312.768806939 Force two-norm initial, final = 0.507021 9.06059e-12 Force max component initial, final = 0.379263 8.22781e-12 Final line search alpha, max atom move = 1 8.22781e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.88 | 18.88 | 18.88 | 0.0 | 90.39 Neigh | 0.19071 | 0.19071 | 0.19071 | 0.0 | 0.91 Comm | 0.48815 | 0.48815 | 0.48815 | 0.0 | 2.34 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.043348 | 0.043348 | 0.043348 | 0.0 | 0.21 Other | | 1.283 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 32 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 : 1434029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434029 -312.74436 -312.74436 28.719407 -138.66523 67.025723 157.79773 -312.74436 0 1434100 -312.74458 -312.74458 5.147919 9.7657027 11.330032 -5.6519782 -312.74458 0 1434200 -312.74458 -312.74458 0.38835005 0.52611334 0.52927866 0.10965814 -312.74458 0 1434300 -312.74458 -312.74458 0.00041349597 -0.013859769 -0.026985246 0.042085503 -312.74458 0 1434400 -312.74458 -312.74458 -0.016060241 -0.017700044 -0.019024433 -0.011456246 -312.74458 0 1434500 -312.74458 -312.74458 -1.029313e-05 -6.1108804e-06 -1.8971301e-05 -5.797209e-06 -312.74458 0 1434600 -312.74458 -312.74458 7.4399306e-09 1.0784528e-07 -7.1859914e-08 -1.366557e-08 -312.74458 0 1434601 -312.74458 -312.74458 7.5501749e-08 2.2306108e-08 2.4681545e-08 1.7951759e-07 -312.74458 0 Loop time of 9.5334 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.744360755 -312.744583866 -312.744583866 Force two-norm initial, final = 0.274383 2.27968e-10 Force max component initial, final = 0.191616 2.1798e-10 Final line search alpha, max atom move = 1 2.1798e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5694 | 8.5694 | 8.5694 | 0.0 | 89.89 Neigh | 0.1653 | 0.1653 | 0.1653 | 0.0 | 1.73 Comm | 0.28444 | 0.28444 | 0.28444 | 0.0 | 2.98 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.01 Other | | 0.5129 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434601 -312.73388 -312.73388 25.765168 -24.086352 29.466608 71.915248 -312.73388 0 1434700 -312.73393 -312.73393 -0.91171315 -1.5905787 -1.2859011 0.14134034 -312.73393 0 1434800 -312.73393 -312.73393 -0.69138897 -0.29298626 0.19545531 -1.976636 -312.73393 0 1434900 -312.73393 -312.73393 -0.0030746625 -0.57624435 -0.088640334 0.6556607 -312.73393 0 1435000 -312.73393 -312.73393 -0.054084856 -0.11100667 -0.015693951 -0.035553945 -312.73393 0 1435100 -312.73393 -312.73393 -0.0060810651 0.003741019 -0.0056807069 -0.016303507 -312.73393 0 1435200 -312.73393 -312.73393 5.7810289e-05 5.1364403e-05 2.9015567e-05 9.3050897e-05 -312.73393 0 1435227 -312.73393 -312.73393 7.9731852e-05 0.00012931047 7.9547611e-05 3.0337478e-05 -312.73393 0 Loop time of 10.3787 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.733878299 -312.733928324 -312.733928324 Force two-norm initial, final = 0.103029 1.91139e-07 Force max component initial, final = 0.0873318 1.5704e-07 Final line search alpha, max atom move = 1 1.5704e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5495 | 9.5495 | 9.5495 | 0.0 | 92.01 Neigh | 0.048922 | 0.048922 | 0.048922 | 0.0 | 0.47 Comm | 0.070458 | 0.070458 | 0.070458 | 0.0 | 0.68 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Other | | 0.7083 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435227 -312.7383 -312.7383 -6.5934257 15.658946 -8.6034472 -26.835776 -312.7383 0 1435300 -312.73831 -312.73831 -1.9994188 -2.9684478 -1.1095078 -1.9203008 -312.73831 0 1435400 -312.73831 -312.73831 -0.17208452 0.80731816 -1.4721601 0.14858842 -312.73831 0 1435500 -312.73831 -312.73831 -0.077997007 -0.6894652 0.77956788 -0.3240937 -312.73831 0 1435600 -312.73831 -312.73831 0.0037696149 0.087320144 0.063996347 -0.14000765 -312.73831 0 1435700 -312.73831 -312.73831 0.0002668767 -0.0014773279 -0.0029278088 0.0052057669 -312.73831 0 1435726 -312.73831 -312.73831 0.00059755535 0.00055634435 0.00052933632 0.0007069854 -312.73831 0 Loop time of 8.179 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.738301864 -312.738314974 -312.738314974 Force two-norm initial, final = 0.0416731 1.74202e-06 Force max component initial, final = 0.0325898 8.5858e-07 Final line search alpha, max atom move = 1 8.5858e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4956 | 7.4956 | 7.4956 | 0.0 | 91.64 Neigh | 0.041969 | 0.041969 | 0.041969 | 0.0 | 0.51 Comm | 0.18114 | 0.18114 | 0.18114 | 0.0 | 2.21 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.01 Other | | 0.4591 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435726 -312.75775 -312.75775 -66.123341 12.092071 -54.670487 -155.79161 -312.75775 0 1435800 -312.75791 -312.75791 2.4227531 1.1704418 1.1460066 4.9518111 -312.75791 0 1435900 -312.75792 -312.75792 0.078643371 -0.3146369 -0.60704103 1.157608 -312.75792 0 1436000 -312.75792 -312.75792 -0.14234073 -0.49007115 -0.51520639 0.57825535 -312.75792 0 1436100 -312.75792 -312.75792 0.0020245792 0.025452766 0.016907082 -0.036286111 -312.75792 0 1436200 -312.75792 -312.75792 -0.042360513 -0.10361357 0.013159245 -0.036627208 -312.75792 0 1436300 -312.75792 -312.75792 -0.00024200799 -0.00046218175 -0.00027343206 9.5898419e-06 -312.75792 0 1436306 -312.75792 -312.75792 -0.00268539 -0.0048718835 -0.00056066012 -0.0026236265 -312.75792 0 Loop time of 9.76373 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.757753715 -312.757917482 -312.757917482 Force two-norm initial, final = 0.20635 6.82238e-06 Force max component initial, final = 0.189194 5.9158e-06 Final line search alpha, max atom move = 1 5.9158e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8692 | 8.8692 | 8.8692 | 0.0 | 90.84 Neigh | 0.21997 | 0.21997 | 0.21997 | 0.0 | 2.25 Comm | 0.16368 | 0.16368 | 0.16368 | 0.0 | 1.68 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.017543 | 0.017543 | 0.017543 | 0.0 | 0.18 Other | | 0.4931 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 1436306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436306 -312.79087 -312.79087 -69.435264 122.1197 -91.707449 -238.71804 -312.79087 0 1436400 -312.79126 -312.79126 1.1106094 14.542475 -2.1584656 -9.0521808 -312.79126 0 1436500 -312.79127 -312.79127 -0.81424032 -0.31440514 -1.6967113 -0.43160452 -312.79127 0 1436600 -312.79127 -312.79127 0.09129805 0.14489915 0.15972979 -0.030734784 -312.79127 0 1436700 -312.79127 -312.79127 0.0013311052 -0.00072509923 0.0006421441 0.0040762707 -312.79127 0 1436719 -312.79127 -312.79127 -0.0010490744 0.0023421224 -0.019169208 0.013679862 -312.79127 0 Loop time of 6.97663 on 1 procs for 413 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.790867088 -312.79126532 -312.79126532 Force two-norm initial, final = 0.352163 2.90184e-05 Force max component initial, final = 0.289873 2.32762e-05 Final line search alpha, max atom move = 1 2.32762e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2329 | 6.2329 | 6.2329 | 0.0 | 89.34 Neigh | 0.20738 | 0.20738 | 0.20738 | 0.0 | 2.97 Comm | 0.13791 | 0.13791 | 0.13791 | 0.0 | 1.98 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.037568 | 0.037568 | 0.037568 | 0.0 | 0.54 Other | | 0.3606 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25253 Ave neighs/atom = 217.698 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 : 1436719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436719 -312.83523 -312.83523 -55.647469 231.38792 -118.63402 -279.69631 -312.83523 0 1436800 -312.83586 -312.83586 6.7062222 1.4452162 8.1852461 10.488204 -312.83586 0 1436900 -312.83587 -312.83587 0.44630433 2.3042221 -0.57770141 -0.38760768 -312.83587 0 1437000 -312.83587 -312.83587 0.036667554 0.40958292 0.048861516 -0.34844177 -312.83587 0 1437100 -312.83587 -312.83587 0.007359894 -0.029577925 0.030742072 0.020915535 -312.83587 0 1437200 -312.83587 -312.83587 0.00034549261 0.0060065795 0.019168861 -0.024138962 -312.83587 0 1437300 -312.83587 -312.83587 -0.00032530778 -0.00033308757 -0.00031401635 -0.00032881942 -312.83587 0 1437318 -312.83587 -312.83587 -5.1340189e-05 -3.8576411e-06 -4.3327688e-05 -0.00010683524 -312.83587 0 Loop time of 10.282 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.835229091 -312.835874465 -312.835874465 Force two-norm initial, final = 0.473903 2.71272e-07 Force max component initial, final = 0.339598 1.29727e-07 Final line search alpha, max atom move = 1 1.29727e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0281 | 9.0281 | 9.0281 | 0.0 | 87.81 Neigh | 0.38844 | 0.38844 | 0.38844 | 0.0 | 3.78 Comm | 0.26908 | 0.26908 | 0.26908 | 0.0 | 2.62 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.01 Other | | 0.5948 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 1437318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437318 -312.88743 -312.88743 -77.537649 254.74113 -154.33521 -333.01886 -312.88743 0 1437400 -312.88843 -312.88843 0.10788541 -4.907456 6.2855183 -1.0544061 -312.88843 0 1437500 -312.88844 -312.88844 -0.97420798 -2.6951907 -0.67370252 0.44626924 -312.88844 0 1437600 -312.88844 -312.88844 0.63466638 -0.3918754 1.2573526 1.0385219 -312.88844 0 1437700 -312.88844 -312.88844 -0.23809136 -0.055897245 -0.69622897 0.03785214 -312.88844 0 1437800 -312.88844 -312.88844 -0.089352048 -0.16463476 0.1482467 -0.25166809 -312.88844 0 1437900 -312.88844 -312.88844 -0.002252941 -0.01378653 0.022234722 -0.015207015 -312.88844 0 1438000 -312.88844 -312.88844 0.00031406389 0.030125406 -0.0094232711 -0.019759943 -312.88844 0 1438100 -312.88844 -312.88844 -0.00016439557 -0.00056774557 0.0001506083 -7.6049442e-05 -312.88844 0 1438200 -312.88844 -312.88844 1.1830555e-07 2.5402733e-06 -2.404204e-06 2.1884734e-07 -312.88844 0 1438288 -312.88844 -312.88844 -3.5455311e-09 2.1277556e-09 -4.7069847e-09 -8.0573641e-09 -312.88844 0 Loop time of 16.381 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 = -312.887429647 -312.888437203 -312.888437203 Force two-norm initial, final = 0.555068 2.0077e-11 Force max component initial, final = 0.404305 9.78277e-12 Final line search alpha, max atom move = 1 9.78277e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.752 | 14.752 | 14.752 | 0.0 | 90.05 Neigh | 0.32475 | 0.32475 | 0.32475 | 0.0 | 1.98 Comm | 0.4834 | 0.4834 | 0.4834 | 0.0 | 2.95 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0023105 | 0.0023105 | 0.0023105 | 0.0 | 0.01 Other | | 0.8184 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 1438288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438288 -312.9447 -312.9447 -137.14991 255.58374 -248.28882 -418.74466 -312.9447 0 1438300 -312.94565 -312.94565 -31.583695 32.729573 -97.89247 -29.588189 -312.94565 0 1438400 -312.946 -312.946 -4.849362 -1.6429162 -4.6096092 -8.2955604 -312.946 0 1438500 -312.94602 -312.94602 -0.25821275 -0.17642921 -0.31508912 -0.28311993 -312.94602 0 1438600 -312.94602 -312.94602 -0.082049437 -0.064723165 -0.12668234 -0.054742809 -312.94602 0 1438700 -312.94602 -312.94602 -0.010313996 -0.0072104876 -0.016212861 -0.0075186399 -312.94602 0 1438800 -312.94602 -312.94602 -0.00047847361 0.00017549825 -0.0012576735 -0.00035324557 -312.94602 0 1438805 -312.94602 -312.94602 0.0014229558 -0.00063593694 -0.0002798442 0.0051846486 -312.94602 0 Loop time of 9.06577 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.944698459 -312.946022227 -312.946022227 Force two-norm initial, final = 0.680563 6.36179e-06 Force max component initial, final = 0.508304 6.29387e-06 Final line search alpha, max atom move = 1 6.29387e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7759 | 7.7759 | 7.7759 | 0.0 | 85.77 Neigh | 0.44143 | 0.44143 | 0.44143 | 0.0 | 4.87 Comm | 0.31048 | 0.31048 | 0.31048 | 0.0 | 3.42 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.01 Other | | 0.5366 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 1438805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438805 -313.00138 -313.00138 -95.066868 310.00217 -218.14626 -377.05652 -313.00138 0 1438900 -313.00254 -313.00254 -2.5001669 -5.0262026 4.9815401 -7.4558383 -313.00254 0 1439000 -313.00257 -313.00257 1.2197426 1.6540864 0.43005068 1.5750908 -313.00257 0 1439100 -313.00257 -313.00257 -0.81540322 -0.85642523 -0.92038678 -0.66939763 -313.00257 0 1439200 -313.00257 -313.00257 0.0047343386 0.052770342 -0.057888643 0.019321317 -313.00257 0 1439300 -313.00257 -313.00257 -0.0011687821 0.0013566676 0.00013917566 -0.0050021895 -313.00257 0 1439350 -313.00257 -313.00257 -0.00022556008 -0.0011122863 -0.0018487877 0.0022843938 -313.00257 0 Loop time of 9.51784 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.001377505 -313.002566248 -313.002566248 Force two-norm initial, final = 0.661226 3.82486e-06 Force max component initial, final = 0.45761 2.77271e-06 Final line search alpha, max atom move = 1 2.77271e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1238 | 8.1238 | 8.1238 | 0.0 | 85.35 Neigh | 0.5855 | 0.5855 | 0.5855 | 0.0 | 6.15 Comm | 0.19383 | 0.19383 | 0.19383 | 0.0 | 2.04 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.01 Other | | 0.6134 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 96 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 : 1439350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439350 -313.05051 -313.05051 -58.217923 337.70962 -212.90105 -299.46233 -313.05051 0 1439400 -313.05134 -313.05134 -0.29646843 -3.4024493 -9.7489011 12.261945 -313.05134 0 1439500 -313.05137 -313.05137 -0.44936514 -2.2691053 -0.13113849 1.0521484 -313.05137 0 1439600 -313.05137 -313.05137 0.25013284 0.30920921 0.094297097 0.34689221 -313.05137 0 1439700 -313.05137 -313.05137 0.19734808 0.43576152 -0.018169438 0.17445215 -313.05137 0 1439800 -313.05137 -313.05137 0.012399213 0.00093214013 0.021633506 0.014631992 -313.05137 0 1439837 -313.05137 -313.05137 0.00011116559 -0.00041025091 0.00044194784 0.00030179985 -313.05137 0 Loop time of 8.3446 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.050506021 -313.051369676 -313.051369676 Force two-norm initial, final = 0.615248 1.50829e-06 Force max component initial, final = 0.409801 5.36367e-07 Final line search alpha, max atom move = 1 5.36367e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5596 | 7.5596 | 7.5596 | 0.0 | 90.59 Neigh | 0.22313 | 0.22313 | 0.22313 | 0.0 | 2.67 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 2.01 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.01 Other | | 0.393 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 55 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 : 1439837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439837 -313.08629 -313.08629 -83.072758 287.02117 -222.69457 -313.54487 -313.08629 0 1439900 -313.08692 -313.08692 -5.553414 1.1675652 -15.725852 -2.101955 -313.08692 0 1440000 -313.08694 -313.08694 -0.21422693 -0.65974728 -0.21326845 0.23033494 -313.08694 0 1440100 -313.08694 -313.08694 -0.78660626 -0.35840892 -0.81485609 -1.1865538 -313.08694 0 1440200 -313.08694 -313.08694 0.0046332954 -0.10028457 -0.031155994 0.14534045 -313.08694 0 1440300 -313.08694 -313.08694 0.54145653 0.8888163 0.63406426 0.10148903 -313.08694 0 1440400 -313.08694 -313.08694 -0.0018825379 -0.035234805 -0.12557263 0.15515982 -313.08694 0 1440500 -313.08694 -313.08694 -0.041345608 -0.063917271 0.11049186 -0.17061141 -313.08694 0 1440600 -313.08694 -313.08694 -0.021972295 -0.21463562 0.10267823 0.0460405 -313.08694 0 1440700 -313.08694 -313.08694 -0.0035362065 0.00038101554 -0.0070876483 -0.0039019867 -313.08694 0 1440739 -313.08694 -313.08694 6.3893594e-05 0.00028812933 8.557856e-05 -0.00018202711 -313.08694 0 Loop time of 15.162 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.086286632 -313.086940301 -313.086940301 Force two-norm initial, final = 0.588093 1.20801e-06 Force max component initial, final = 0.380446 3.49458e-07 Final line search alpha, max atom move = 1 3.49458e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.658 | 13.658 | 13.658 | 0.0 | 90.08 Neigh | 0.25836 | 0.25836 | 0.25836 | 0.0 | 1.70 Comm | 0.34432 | 0.34432 | 0.34432 | 0.0 | 2.27 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 0.01 Other | | 0.8991 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 1440739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440739 -313.1012 -313.1012 -16.852915 265.13236 -227.90351 -87.787597 -313.1012 0 1440800 -313.10141 -313.10141 1.8662459 0.41349398 6.5500175 -1.3647737 -313.10141 0 1440900 -313.10144 -313.10144 0.99254858 3.3697999 1.1159405 -1.5080946 -313.10144 0 1441000 -313.10144 -313.10144 -0.89342097 -2.9076398 -2.3802785 2.6076554 -313.10144 0 1441100 -313.10144 -313.10144 -0.013958237 -0.059235166 -0.079701123 0.097061579 -313.10144 0 1441200 -313.10144 -313.10144 -0.17055814 -0.2279477 -0.15936304 -0.12436367 -313.10144 0 1441300 -313.10144 -313.10144 0.030584815 0.016378544 0.020664131 0.054711771 -313.10144 0 1441303 -313.10144 -313.10144 0.010695835 0.0097221403 0.01092342 0.011441946 -313.10144 0 Loop time of 9.75404 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.101202694 -313.101444799 -313.101444799 Force two-norm initial, final = 0.438793 2.43189e-05 Force max component initial, final = 0.321667 1.38823e-05 Final line search alpha, max atom move = 1 1.38823e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7449 | 8.7449 | 8.7449 | 0.0 | 89.65 Neigh | 0.36366 | 0.36366 | 0.36366 | 0.0 | 3.73 Comm | 0.2063 | 0.2063 | 0.2063 | 0.0 | 2.12 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.01 Other | | 0.4377 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1441303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441303 -313.09011 -313.09011 41.367753 229.38421 -201.51707 96.236122 -313.09011 0 1441400 -313.09025 -313.09025 1.7696028 2.9880541 -0.20553071 2.5262848 -313.09025 0 1441500 -313.09025 -313.09025 1.0328364 -0.37543086 1.8640687 1.6098713 -313.09025 0 1441600 -313.09025 -313.09025 -0.37301373 0.96906339 -0.88300613 -1.2050985 -313.09025 0 1441700 -313.09025 -313.09025 0.70071816 0.77042997 -0.12561593 1.4573405 -313.09025 0 1441800 -313.09025 -313.09025 0.35786105 0.38687345 0.40680664 0.27990306 -313.09025 0 1441900 -313.09025 -313.09025 0.012777661 -0.059211859 0.076947153 0.02059769 -313.09025 0 1441926 -313.09025 -313.09025 0.016446391 0.019252557 0.030949495 -0.00086287951 -313.09025 0 Loop time of 10.4122 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.090106242 -313.090254092 -313.090254092 Force two-norm initial, final = 0.389817 6.59356e-05 Force max component initial, final = 0.278274 3.7556e-05 Final line search alpha, max atom move = 1 3.7556e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.479 | 9.479 | 9.479 | 0.0 | 91.04 Neigh | 0.17618 | 0.17618 | 0.17618 | 0.0 | 1.69 Comm | 0.20528 | 0.20528 | 0.20528 | 0.0 | 1.97 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.01 Other | | 0.5501 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1441926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441926 -313.05031 -313.05031 76.449093 137.48311 -180.28565 272.14982 -313.05031 0 1442000 -313.05088 -313.05088 -4.6233048 -20.724737 -2.1452485 9.0000714 -313.05088 0 1442100 -313.05089 -313.05089 -0.12632605 -1.5848988 -0.024357598 1.2302782 -313.05089 0 1442200 -313.05089 -313.05089 0.10053694 -0.87494412 1.3686296 -0.19207467 -313.05089 0 1442300 -313.05089 -313.05089 0.023294563 0.1012318 -0.076214646 0.044866532 -313.05089 0 1442400 -313.05089 -313.05089 0.0047195327 0.0016327561 0.0079638917 0.0045619503 -313.05089 0 1442500 -313.05089 -313.05089 0.00015305191 0.00025273773 0.00010216109 0.00010425692 -313.05089 0 1442550 -313.05089 -313.05089 1.3950041e-05 8.3522492e-06 2.1021224e-05 1.2476649e-05 -313.05089 0 Loop time of 10.8861 on 1 procs for 624 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 = -313.050306354 -313.050891828 -313.050891828 Force two-norm initial, final = 0.439355 3.63825e-08 Force max component initial, final = 0.330173 2.55101e-08 Final line search alpha, max atom move = 1 2.55101e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6436 | 9.6436 | 9.6436 | 0.0 | 88.59 Neigh | 0.26788 | 0.26788 | 0.26788 | 0.0 | 2.46 Comm | 0.2126 | 0.2126 | 0.2126 | 0.0 | 1.95 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.20 Other | | 0.7398 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442550 -312.98318 -312.98318 123.69878 10.940435 -155.24977 515.40568 -312.98318 0 1442600 -312.98483 -312.98483 83.206746 88.435773 35.423088 125.76138 -312.98483 0 1442700 -312.98492 -312.98492 -0.13044093 2.1750877 2.0033173 -4.5697278 -312.98492 0 1442800 -312.98493 -312.98493 -0.48640933 -0.10774271 -0.57314096 -0.77834434 -312.98493 0 1442900 -312.98493 -312.98493 0.61615435 0.94171655 1.2953552 -0.3886087 -312.98493 0 1443000 -312.98493 -312.98493 -0.050740182 -0.051664308 0.0079710309 -0.10852727 -312.98493 0 1443100 -312.98493 -312.98493 -0.0041264219 0.024564753 0.050507111 -0.087451129 -312.98493 0 1443200 -312.98493 -312.98493 0.02738037 0.1140616 0.05497903 -0.086899522 -312.98493 0 1443300 -312.98493 -312.98493 -0.001147877 0.015855343 -0.013642315 -0.005656659 -312.98493 0 1443334 -312.98493 -312.98493 -0.00030803509 -0.0024292453 -0.0020553141 0.0035604541 -312.98493 0 Loop time of 14.0872 on 1 procs for 784 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.983175988 -312.984926887 -312.984926887 Force two-norm initial, final = 0.67153 8.01615e-06 Force max component initial, final = 0.625357 4.31934e-06 Final line search alpha, max atom move = 1 4.31934e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.432 | 12.432 | 12.432 | 0.0 | 88.25 Neigh | 0.34338 | 0.34338 | 0.34338 | 0.0 | 2.44 Comm | 0.41452 | 0.41452 | 0.41452 | 0.0 | 2.94 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0018466 | 0.0018466 | 0.0018466 | 0.0 | 0.01 Other | | 0.8947 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 1443334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443334 -312.893 -312.893 180.83872 -31.763086 -104.49122 678.77047 -312.893 0 1443400 -312.89606 -312.89606 -61.383574 -47.093532 -96.945436 -40.111755 -312.89606 0 1443500 -312.89614 -312.89614 0.72370049 0.63306399 1.2956246 0.24241285 -312.89614 0 1443600 -312.89614 -312.89614 1.4556695 2.2921906 1.5304693 0.54434853 -312.89614 0 1443700 -312.89614 -312.89614 0.41874959 0.23055867 1.501201 -0.47551087 -312.89614 0 1443800 -312.89614 -312.89614 0.15218495 0.5322349 0.27576038 -0.35144042 -312.89614 0 1443900 -312.89614 -312.89614 -0.17369504 -0.18101466 -0.33520544 -0.0048650267 -312.89614 0 1444000 -312.89614 -312.89614 0.010485346 -0.005755327 -0.0087734423 0.045984807 -312.89614 0 1444100 -312.89614 -312.89614 0.0071451883 -0.0014827828 0.015427206 0.0074911419 -312.89614 0 1444200 -312.89614 -312.89614 4.9788556e-06 -0.00032220079 0.00030585198 3.1285382e-05 -312.89614 0 1444210 -312.89614 -312.89614 0.00038972822 0.00046802406 0.00028528493 0.00041587565 -312.89614 0 Loop time of 15.7021 on 1 procs for 876 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 = -312.892999122 -312.89613908 -312.89613908 Force two-norm initial, final = 0.860723 8.46102e-07 Force max component initial, final = 0.823712 5.68191e-07 Final line search alpha, max atom move = 1 5.68191e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.151 | 14.151 | 14.151 | 0.0 | 90.12 Neigh | 0.35867 | 0.35867 | 0.35867 | 0.0 | 2.28 Comm | 0.3228 | 0.3228 | 0.3228 | 0.0 | 2.06 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0021048 | 0.0021048 | 0.0021048 | 0.0 | 0.01 Other | | 0.8673 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444210 -312.78695 -312.78695 189.08359 -133.26223 -48.789627 749.30264 -312.78695 0 1444300 -312.79093 -312.79093 17.785716 -16.455791 45.981315 23.831625 -312.79093 0 1444400 -312.79095 -312.79095 0.2545345 -1.9963726 0.54399866 2.2159775 -312.79095 0 1444500 -312.79095 -312.79095 0.31130397 2.211591 -0.92019929 -0.35747977 -312.79095 0 1444600 -312.79095 -312.79095 0.34442243 0.59137441 0.86042396 -0.41853109 -312.79095 0 1444700 -312.79095 -312.79095 0.026859229 0.099418131 -0.06430007 0.045459627 -312.79095 0 1444800 -312.79095 -312.79095 0.13034951 0.1415767 0.35473413 -0.1052623 -312.79095 0 1444900 -312.79095 -312.79095 -0.02110134 -0.078556734 0.0069282962 0.0083244195 -312.79095 0 1445000 -312.79095 -312.79095 0.00047577799 -0.00063757787 -0.0012042759 0.0032691877 -312.79095 0 1445100 -312.79095 -312.79095 6.7024662e-06 1.1224894e-05 -7.6218811e-05 8.5101315e-05 -312.79095 0 1445108 -312.79095 -312.79095 2.6665327e-06 3.1197233e-05 -2.6014873e-05 2.8172388e-06 -312.79095 0 Loop time of 16.1819 on 1 procs for 898 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 = -312.786948905 -312.790952533 -312.790952533 Force two-norm initial, final = 0.959069 7.86242e-08 Force max component initial, final = 0.909567 3.78871e-08 Final line search alpha, max atom move = 1 3.78871e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.618 | 14.618 | 14.618 | 0.0 | 90.34 Neigh | 0.30893 | 0.30893 | 0.30893 | 0.0 | 1.91 Comm | 0.31214 | 0.31214 | 0.31214 | 0.0 | 1.93 Output | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.13 Modify | 0.023246 | 0.023246 | 0.023246 | 0.0 | 0.14 Other | | 0.8976 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 1445108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445108 -312.67114 -312.67114 176.51252 -196.22808 -71.088112 796.85377 -312.67114 0 1445200 -312.67567 -312.67567 -2.1409212 -14.742899 0.070931244 8.2492041 -312.67567 0 1445300 -312.6757 -312.6757 -0.24340111 -2.2701232 0.94985161 0.59006821 -312.6757 0 1445400 -312.6757 -312.6757 -0.47897862 -0.55331685 -0.30830004 -0.57531896 -312.6757 0 1445500 -312.6757 -312.6757 0.016313421 -0.026291839 0.050455603 0.024776498 -312.6757 0 1445600 -312.6757 -312.6757 -0.0016005404 -0.0098738579 0.011102297 -0.0060300599 -312.6757 0 1445700 -312.6757 -312.6757 -0.049268344 -0.0060005023 -0.026560558 -0.11524397 -312.6757 0 1445800 -312.6757 -312.6757 -0.0066750412 -0.0083343962 -0.0055687704 -0.0061219569 -312.6757 0 1445900 -312.6757 -312.6757 0.00023359746 0.00082630733 -0.00033308911 0.00020757417 -312.6757 0 1446000 -312.6757 -312.6757 1.7010501e-06 1.5915195e-06 3.0970889e-06 4.1454198e-07 -312.6757 0 1446100 -312.6757 -312.6757 1.4782006e-08 1.0655267e-08 -3.3322429e-08 6.7013178e-08 -312.6757 0 1446161 -312.6757 -312.6757 6.7094061e-09 1.3485379e-09 1.2184566e-08 6.5951146e-09 -312.6757 0 Loop time of 19.0069 on 1 procs for 1053 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 = -312.671142099 -312.675703749 -312.675703749 Force two-norm initial, final = 1.03672 1.74677e-11 Force max component initial, final = 0.967551 1.47983e-11 Final line search alpha, max atom move = 1 1.47983e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.868 | 16.868 | 16.868 | 0.0 | 88.75 Neigh | 0.44754 | 0.44754 | 0.44754 | 0.0 | 2.35 Comm | 0.347 | 0.347 | 0.347 | 0.0 | 1.83 Output | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.11 Modify | 0.022977 | 0.022977 | 0.022977 | 0.0 | 0.12 Other | | 1.3 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 1446161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446161 -312.55231 -312.55231 182.47751 -254.82597 -6.7988304 809.05733 -312.55231 0 1446200 -312.55685 -312.55685 4.2363048 -83.508888 26.204249 70.013554 -312.55685 0 1446300 -312.55703 -312.55703 -0.58234029 -0.69094668 -2.6328082 1.576734 -312.55703 0 1446400 -312.55703 -312.55703 -0.050162918 0.33635177 -0.68753933 0.2006988 -312.55703 0 1446500 -312.55703 -312.55703 -0.010205349 0.004042341 -0.029603695 -0.0050546925 -312.55703 0 1446600 -312.55703 -312.55703 -7.7688856e-05 4.9182298e-06 -0.00083860944 0.00060062465 -312.55703 0 1446700 -312.55703 -312.55703 -6.2906886e-07 -4.3497597e-07 -3.9456913e-06 2.4934607e-06 -312.55703 0 1446731 -312.55703 -312.55703 6.9821072e-07 2.3799363e-06 -9.2742825e-07 6.4212414e-07 -312.55703 0 Loop time of 10.3826 on 1 procs for 570 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 = -312.552306341 -312.557029407 -312.557029407 Force two-norm initial, final = 1.06812 7.36078e-09 Force max component initial, final = 0.982628 2.89205e-09 Final line search alpha, max atom move = 1 2.89205e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4818 | 9.4818 | 9.4818 | 0.0 | 91.32 Neigh | 0.3102 | 0.3102 | 0.3102 | 0.0 | 2.99 Comm | 0.13298 | 0.13298 | 0.13298 | 0.0 | 1.28 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.01 Other | | 0.4559 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1446731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446731 -312.43597 -312.43597 154.73796 -292.34379 -38.201177 794.75886 -312.43597 0 1446800 -312.44032 -312.44032 6.2520094 1.9234231 16.316215 0.51639025 -312.44032 0 1446900 -312.44039 -312.44039 -0.74925453 -3.1977551 2.230492 -1.2805005 -312.44039 0 1447000 -312.4404 -312.4404 0.14683298 -0.049038797 0.10363087 0.38590687 -312.4404 0 1447100 -312.4404 -312.4404 0.96305497 1.3671381 1.0888302 0.43319656 -312.4404 0 1447200 -312.4404 -312.4404 0.023389606 -0.00022315811 0.0032376718 0.067154303 -312.4404 0 1447300 -312.4404 -312.4404 0.0075819091 0.0068326667 0.0060076808 0.0099053798 -312.4404 0 1447317 -312.4404 -312.4404 -5.7753825e-05 2.1732234e-05 4.298946e-05 -0.00023798317 -312.4404 0 Loop time of 10.6563 on 1 procs for 586 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 = -312.435971743 -312.440396653 -312.440396653 Force two-norm initial, final = 1.06553 4.3759e-07 Force max component initial, final = 0.965532 2.89065e-07 Final line search alpha, max atom move = 1 2.89065e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4593 | 9.4593 | 9.4593 | 0.0 | 88.77 Neigh | 0.2305 | 0.2305 | 0.2305 | 0.0 | 2.16 Comm | 0.41961 | 0.41961 | 0.41961 | 0.0 | 3.94 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.17 Other | | 0.5288 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447317 -312.3271 -312.3271 173.711 -238.73134 -22.402787 782.26712 -312.3271 0 1447400 -312.33116 -312.33116 7.5641278 37.230163 -34.007624 19.469844 -312.33116 0 1447500 -312.33122 -312.33122 -0.27773519 -1.8091253 -3.2488291 4.2247488 -312.33122 0 1447600 -312.33122 -312.33122 -0.0083833068 0.38380645 -3.6183656 3.2094092 -312.33122 0 1447700 -312.33122 -312.33122 -0.0091139301 0.059891446 -0.042079053 -0.045154183 -312.33122 0 1447800 -312.33122 -312.33122 -0.0021795141 -0.0070011914 -0.0066230518 0.0070857008 -312.33122 0 1447900 -312.33122 -312.33122 -2.7544718e-05 -3.3403279e-05 -3.5301443e-05 -1.3929432e-05 -312.33122 0 1447902 -312.33122 -312.33122 2.755049e-06 -5.7624524e-07 1.756134e-06 7.0852583e-06 -312.33122 0 Loop time of 11.0248 on 1 procs for 585 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 = -312.327104551 -312.331217461 -312.331217461 Force two-norm initial, final = 1.02724 3.66728e-08 Force max component initial, final = 0.950594 1.05061e-08 Final line search alpha, max atom move = 1 1.05061e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6174 | 9.6174 | 9.6174 | 0.0 | 87.23 Neigh | 0.64201 | 0.64201 | 0.64201 | 0.0 | 5.82 Comm | 0.24069 | 0.24069 | 0.24069 | 0.0 | 2.18 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.01 Other | | 0.5231 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 121 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 : 1447902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447902 -312.23142 -312.23142 183.94718 -206.63367 -10.586636 769.06184 -312.23142 0 1448000 -312.23483 -312.23483 -0.11078255 -1.4594178 -4.2427052 5.3697753 -312.23483 0 1448100 -312.23484 -312.23484 -0.4561355 1.5110269 0.50621761 -3.385651 -312.23484 0 1448200 -312.23484 -312.23484 1.5678583 1.9174686 -0.72425721 3.5103634 -312.23484 0 1448300 -312.23485 -312.23485 0.60481634 1.2597806 0.38770062 0.16696778 -312.23485 0 1448400 -312.23485 -312.23485 0.039064304 -0.13141964 0.027844832 0.22076772 -312.23485 0 1448500 -312.23485 -312.23485 0.0038066736 -0.077139605 0.059876122 0.028683503 -312.23485 0 1448535 -312.23485 -312.23485 0.00032494163 0.00038177567 0.0079199104 -0.0073268611 -312.23485 0 Loop time of 11.5526 on 1 procs for 633 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 = -312.231420879 -312.234845183 -312.234845183 Force two-norm initial, final = 0.995842 1.34361e-05 Force max component initial, final = 0.934826 9.62931e-06 Final line search alpha, max atom move = 1 9.62931e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 88.82 Neigh | 0.45243 | 0.45243 | 0.45243 | 0.0 | 3.92 Comm | 0.23487 | 0.23487 | 0.23487 | 0.0 | 2.03 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.01 Other | | 0.6028 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 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 : 1448535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448535 -312.15149 -312.15149 149.76806 -205.8402 -35.86568 691.01006 -312.15149 0 1448600 -312.15397 -312.15397 7.1176847 11.342158 16.052383 -6.0414873 -312.15397 0 1448700 -312.15405 -312.15405 4.6875272 11.361848 1.6320291 1.0687044 -312.15405 0 1448800 -312.15405 -312.15405 -1.709561 -1.6998607 -1.2701994 -2.1586229 -312.15405 0 1448900 -312.15405 -312.15405 0.03556352 0.092238785 -0.18026782 0.19471959 -312.15405 0 1449000 -312.15405 -312.15405 -0.031282422 -0.038399838 -0.033207449 -0.022239979 -312.15405 0 1449008 -312.15405 -312.15405 -0.012020686 -0.011399573 -0.018179066 -0.0064834198 -312.15405 0 Loop time of 8.85514 on 1 procs for 473 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 = -312.151493076 -312.154050017 -312.154050017 Force two-norm initial, final = 0.899099 3.72012e-05 Force max component initial, final = 0.840199 2.21088e-05 Final line search alpha, max atom move = 1 2.21088e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.678 | 7.678 | 7.678 | 0.0 | 86.71 Neigh | 0.39216 | 0.39216 | 0.39216 | 0.0 | 4.43 Comm | 0.2759 | 0.2759 | 0.2759 | 0.0 | 3.12 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.01 Other | | 0.5077 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 1449008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449008 -312.08898 -312.08898 139.74 -95.760507 31.343621 483.6369 -312.08898 0 1449100 -312.09046 -312.09046 -5.5569481 -0.43373562 -18.356285 2.1191765 -312.09046 0 1449200 -312.09047 -312.09047 0.48790215 5.6645724 1.1875622 -5.3884281 -312.09047 0 1449300 -312.09047 -312.09047 0.12089714 0.11200003 0.07815355 0.17253783 -312.09047 0 1449400 -312.09047 -312.09047 -9.0241684e-05 -0.0023477095 0.0024204445 -0.00034346005 -312.09047 0 1449500 -312.09047 -312.09047 -5.3028215e-05 -5.18798e-05 -3.3599514e-05 -7.3605331e-05 -312.09047 0 1449513 -312.09047 -312.09047 9.8018771e-07 3.2461237e-06 -4.3444944e-06 4.0389338e-06 -312.09047 0 Loop time of 9.17073 on 1 procs for 505 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 = -312.088984516 -312.090466377 -312.090466377 Force two-norm initial, final = 0.62055 1.19647e-08 Force max component initial, final = 0.588199 5.28467e-09 Final line search alpha, max atom move = 1 5.28467e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2429 | 8.2429 | 8.2429 | 0.0 | 89.88 Neigh | 0.39697 | 0.39697 | 0.39697 | 0.0 | 4.33 Comm | 0.17026 | 0.17026 | 0.17026 | 0.0 | 1.86 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.01 Other | | 0.3592 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1449513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449513 -312.04436 -312.04436 48.205948 -141.10296 -0.71772147 286.43852 -312.04436 0 1449600 -312.04497 -312.04497 -0.6294081 -2.0479925 -1.9985779 2.1583461 -312.04497 0 1449700 -312.04497 -312.04497 -0.12750533 0.36967612 -0.078076974 -0.67411513 -312.04497 0 1449800 -312.04497 -312.04497 -0.1174895 -0.19031867 0.049132612 -0.21128243 -312.04497 0 1449900 -312.04497 -312.04497 0.0041721577 0.0048773318 0.0037241361 0.0039150053 -312.04497 0 1449968 -312.04497 -312.04497 0.00027425662 0.00024514656 0.00036642943 0.00021119388 -312.04497 0 Loop time of 8.31792 on 1 procs for 455 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 = -312.044355043 -312.044974237 -312.044974237 Force two-norm initial, final = 0.402218 8.99106e-07 Force max component initial, final = 0.348445 4.45775e-07 Final line search alpha, max atom move = 1 4.45775e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1639 | 7.1639 | 7.1639 | 0.0 | 86.13 Neigh | 0.40157 | 0.40157 | 0.40157 | 0.0 | 4.83 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 1.28 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.01 Other | | 0.6449 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449968 -312.01902 -312.01902 34.68621 -58.592857 -16.222611 178.8741 -312.01902 0 1450000 -312.01923 -312.01923 10.655953 5.5260666 10.018899 16.422895 -312.01923 0 1450100 -312.01925 -312.01925 0.4279182 1.5087099 0.93899669 -1.163952 -312.01925 0 1450200 -312.01925 -312.01925 0.073112393 -0.44947957 -0.12598708 0.79480383 -312.01925 0 1450300 -312.01925 -312.01925 -0.17844985 -0.39618557 -0.25060061 0.11143663 -312.01925 0 1450400 -312.01925 -312.01925 -0.0092410037 -0.0654283 0.0038297758 0.033875513 -312.01925 0 1450500 -312.01925 -312.01925 -0.00042027499 -0.0050807948 0.0049864794 -0.0011665095 -312.01925 0 1450585 -312.01925 -312.01925 6.0420952e-05 6.5438606e-05 0.00010940375 6.4204953e-06 -312.01925 0 Loop time of 10.9221 on 1 procs for 617 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 = -312.019023897 -312.019249048 -312.019249048 Force two-norm initial, final = 0.237878 2.29671e-07 Force max component initial, final = 0.217616 1.33107e-07 Final line search alpha, max atom move = 1 1.33107e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9891 | 9.9891 | 9.9891 | 0.0 | 91.46 Neigh | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.93 Comm | 0.27504 | 0.27504 | 0.27504 | 0.0 | 2.52 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.01 Other | | 0.5546 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 1450585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450585 -312.01351 -312.01351 -59.375052 -124.89361 -23.104905 -30.126637 -312.01351 0 1450600 -312.01352 -312.01352 3.369468 7.1986996 5.0082944 -2.0985902 -312.01352 0 1450700 -312.01352 -312.01352 1.2836658 2.2503816 0.99931364 0.60130198 -312.01352 0 1450800 -312.01352 -312.01352 -0.047731217 -0.019288662 0.15273747 -0.27664246 -312.01352 0 1450900 -312.01352 -312.01352 -0.025892793 -0.039111885 0.0047027102 -0.043269204 -312.01352 0 1451000 -312.01352 -312.01352 0.0031874679 0.0049541813 0.0014453748 0.0031628478 -312.01352 0 1451100 -312.01352 -312.01352 0.00014009804 6.1897737e-05 0.00012231888 0.00023607749 -312.01352 0 1451185 -312.01352 -312.01352 -3.5237625e-07 -7.3091963e-07 -2.1881768e-07 -1.0739143e-07 -312.01352 0 Loop time of 10.5169 on 1 procs for 600 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 = -312.013506347 -312.01352414 -312.01352414 Force two-norm initial, final = 0.15941 1.17106e-09 Force max component initial, final = 0.151953 8.89291e-10 Final line search alpha, max atom move = 1 8.89291e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6244 | 9.6244 | 9.6244 | 0.0 | 91.51 Neigh | 0.087313 | 0.087313 | 0.087313 | 0.0 | 0.83 Comm | 0.25422 | 0.25422 | 0.25422 | 0.0 | 2.42 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.01 Other | | 0.5494 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451185 -312.02759 -312.02759 -5.0823389 58.729053 20.899404 -94.875474 -312.02759 0 1451200 -312.02765 -312.02765 1.0458194 7.8100651 -8.4866303 3.8140235 -312.02765 0 1451300 -312.02766 -312.02766 -0.53977933 -0.27116024 -0.43697726 -0.91120048 -312.02766 0 1451400 -312.02766 -312.02766 1.3642554 1.2811885 0.68213593 2.1294419 -312.02766 0 1451500 -312.02766 -312.02766 0.082279962 0.31892604 0.055167245 -0.1272534 -312.02766 0 1451600 -312.02766 -312.02766 0.00070423347 0.00038498122 -2.5936117e-05 0.0017536553 -312.02766 0 1451700 -312.02766 -312.02766 1.593992e-06 2.0357677e-06 2.1321736e-06 6.1403483e-07 -312.02766 0 1451734 -312.02766 -312.02766 1.0794686e-06 4.5327754e-06 -2.6286412e-06 1.3342716e-06 -312.02766 0 Loop time of 9.73908 on 1 procs for 549 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 = -312.027594859 -312.027664118 -312.027664118 Force two-norm initial, final = 0.142142 7.07669e-09 Force max component initial, final = 0.115422 5.51413e-09 Final line search alpha, max atom move = 1 5.51413e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9345 | 8.9345 | 8.9345 | 0.0 | 91.74 Neigh | 0.11699 | 0.11699 | 0.11699 | 0.0 | 1.20 Comm | 0.25244 | 0.25244 | 0.25244 | 0.0 | 2.59 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.22 Other | | 0.4132 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 1451734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451734 -312.06191 -312.06191 -86.205983 -0.9749482 14.623475 -272.26648 -312.06191 0 1451800 -312.06234 -312.06234 -13.603878 -6.0524021 -26.155239 -8.6039932 -312.06234 0 1451900 -312.06236 -312.06236 -0.6629328 -0.19008748 0.46868791 -2.2673988 -312.06236 0 1452000 -312.06236 -312.06236 0.015397634 0.54653757 -0.68773819 0.18739352 -312.06236 0 1452100 -312.06236 -312.06236 0.12376078 0.3094683 0.13793879 -0.076124756 -312.06236 0 1452200 -312.06236 -312.06236 -0.014860704 -0.02164995 0.018811216 -0.041743379 -312.06236 0 1452300 -312.06236 -312.06236 0.00062052991 0.00047401935 0.0010417821 0.00034578825 -312.06236 0 1452324 -312.06236 -312.06236 7.3306269e-06 -3.9368565e-06 5.940252e-07 2.5334712e-05 -312.06236 0 Loop time of 10.7376 on 1 procs for 590 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 = -312.061908279 -312.062361029 -312.062361029 Force two-norm initial, final = 0.342003 6.99317e-08 Force max component initial, final = 0.331225 3.08206e-08 Final line search alpha, max atom move = 1 3.08206e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4809 | 9.4809 | 9.4809 | 0.0 | 88.30 Neigh | 0.36446 | 0.36446 | 0.36446 | 0.0 | 3.39 Comm | 0.16083 | 0.16083 | 0.16083 | 0.0 | 1.50 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.01 Other | | 0.7297 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 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 : 1452324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452324 -312.11478 -312.11478 -82.898586 114.234 2.5671892 -365.49695 -312.11478 0 1452400 -312.11568 -312.11568 -10.140606 -17.255073 13.438947 -26.605694 -312.11568 0 1452500 -312.11571 -312.11571 1.5334936 5.3119877 -2.1774233 1.4659163 -312.11571 0 1452600 -312.11571 -312.11571 -0.77373044 -1.2824668 0.22448338 -1.2632079 -312.11571 0 1452700 -312.11571 -312.11571 0.041051491 -0.10732761 0.038205383 0.19227669 -312.11571 0 1452800 -312.11571 -312.11571 0.01384602 0.015327162 0.015265059 0.010945839 -312.11571 0 1452842 -312.11571 -312.11571 0.0022374226 0.002461877 0.0026928036 0.0015575871 -312.11571 0 Loop time of 9.50272 on 1 procs for 518 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 = -312.114778389 -312.115707307 -312.115707307 Force two-norm initial, final = 0.481771 6.25162e-06 Force max component initial, final = 0.444581 3.27509e-06 Final line search alpha, max atom move = 1 3.27509e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1318 | 8.1318 | 8.1318 | 0.0 | 85.57 Neigh | 0.52099 | 0.52099 | 0.52099 | 0.0 | 5.48 Comm | 0.24066 | 0.24066 | 0.24066 | 0.0 | 2.53 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.01 Other | | 0.6079 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1452842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452842 -312.18548 -312.18548 -92.16831 190.60604 48.30775 -515.41872 -312.18548 0 1452900 -312.18718 -312.18718 -31.389846 -29.872146 -10.633073 -53.66432 -312.18718 0 1453000 -312.18733 -312.18733 -6.6349088 -10.235719 -4.3536623 -5.3153457 -312.18733 0 1453100 -312.18733 -312.18733 -2.9622819 -1.1001136 -5.5838243 -2.2029077 -312.18733 0 1453200 -312.18734 -312.18734 0.16806277 -0.14260627 0.28285428 0.3639403 -312.18734 0 1453300 -312.18734 -312.18734 -0.24839407 -0.20349914 -0.10360083 -0.43808225 -312.18734 0 1453400 -312.18734 -312.18734 0.26085441 0.60231353 0.43034127 -0.25009157 -312.18734 0 1453500 -312.18734 -312.18734 0.0019267163 -0.047538033 -0.022546209 0.075864392 -312.18734 0 1453600 -312.18734 -312.18734 -0.0048729991 -0.022596098 -0.039998745 0.047975845 -312.18734 0 1453700 -312.18734 -312.18734 8.082023e-07 2.2766947e-06 -5.1999587e-05 5.2147499e-05 -312.18734 0 1453778 -312.18734 -312.18734 2.3439422e-08 -1.2373351e-06 1.5417721e-07 1.1534761e-06 -312.18734 0 Loop time of 17.1728 on 1 procs for 936 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 = -312.185477772 -312.187335883 -312.187335883 Force two-norm initial, final = 0.690227 2.65486e-09 Force max component initial, final = 0.626851 1.5043e-09 Final line search alpha, max atom move = 1 1.5043e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.056 | 15.056 | 15.056 | 0.0 | 87.68 Neigh | 0.77973 | 0.77973 | 0.77973 | 0.0 | 4.54 Comm | 0.28822 | 0.28822 | 0.28822 | 0.0 | 1.68 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0023184 | 0.0023184 | 0.0023184 | 0.0 | 0.01 Other | | 1.046 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1453778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453778 -312.27354 -312.27354 -100.40276 263.83097 51.92888 -616.96814 -312.27354 0 1453800 -312.27586 -312.27586 -12.75303 80.565481 -99.987705 -18.836866 -312.27586 0 1453900 -312.27634 -312.27634 0.2502188 1.1250348 -2.0146682 1.6402898 -312.27634 0 1454000 -312.27634 -312.27634 0.50320245 1.3503718 -1.987793 2.1470286 -312.27634 0 1454100 -312.27634 -312.27634 0.97084835 1.2000462 0.41886802 1.2936308 -312.27634 0 1454200 -312.27634 -312.27634 -0.06247429 0.307833 -0.30358243 -0.19167344 -312.27634 0 1454300 -312.27634 -312.27634 -0.00085406342 -0.00060857313 -0.0038743625 0.0019207454 -312.27634 0 1454400 -312.27634 -312.27634 -0.00029007989 0.00034146343 -0.00034260021 -0.0008691029 -312.27634 0 1454436 -312.27634 -312.27634 -0.00028116507 -0.0004203571 -1.8777167e-05 -0.00040436094 -312.27634 0 Loop time of 11.8714 on 1 procs for 658 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 = -312.273539263 -312.276344626 -312.276344626 Force two-norm initial, final = 0.841582 7.33148e-07 Force max component initial, final = 0.750185 5.10882e-07 Final line search alpha, max atom move = 1 5.10882e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 89.90 Neigh | 0.37564 | 0.37564 | 0.37564 | 0.0 | 3.16 Comm | 0.16487 | 0.16487 | 0.16487 | 0.0 | 1.39 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 0.6569 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 1454436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454436 -312.37616 -312.37616 -104.09894 289.63377 35.566823 -637.49742 -312.37616 0 1454500 -312.37912 -312.37912 -14.253318 -20.771057 -5.8662821 -16.122616 -312.37912 0 1454600 -312.37927 -312.37927 -0.4390666 -6.2672425 0.91109461 4.0389481 -312.37927 0 1454700 -312.37927 -312.37927 -0.33057321 -0.4248781 1.0041319 -1.5709734 -312.37927 0 1454800 -312.37927 -312.37927 0.055962181 -0.29797822 0.31905071 0.14681405 -312.37927 0 1454900 -312.37927 -312.37927 0.0080057703 -0.27231317 0.28431564 0.012014844 -312.37927 0 1455000 -312.37927 -312.37927 -0.16586194 -0.37592676 -0.1790976 0.057438539 -312.37927 0 1455100 -312.37927 -312.37927 0.0033988153 -0.097105452 -0.015046187 0.12234809 -312.37927 0 1455200 -312.37927 -312.37927 0.0043769432 0.0041938259 0.0068071371 0.0021298665 -312.37927 0 1455249 -312.37927 -312.37927 -5.2977601e-06 -1.9712045e-05 3.9396597e-06 -1.208946e-07 -312.37927 0 Loop time of 14.78 on 1 procs for 813 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 = -312.376164901 -312.379273591 -312.379273591 Force two-norm initial, final = 0.88111 1.63771e-07 Force max component initial, final = 0.774928 4.3134e-08 Final line search alpha, max atom move = 1 4.3134e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 89.71 Neigh | 0.35402 | 0.35402 | 0.35402 | 0.0 | 2.40 Comm | 0.31305 | 0.31305 | 0.31305 | 0.0 | 2.12 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.022277 | 0.022277 | 0.022277 | 0.0 | 0.15 Other | | 0.8307 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455249 -312.48763 -312.48763 -140.22312 274.02058 27.928182 -722.61814 -312.48763 0 1455300 -312.49132 -312.49132 -31.646162 -12.38965 -38.925388 -43.623449 -312.49132 0 1455400 -312.49154 -312.49154 1.1144514 -1.0860223 -3.0717504 7.5011269 -312.49154 0 1455500 -312.49155 -312.49155 -0.19016964 0.44442392 -1.2246888 0.209756 -312.49155 0 1455600 -312.49155 -312.49155 0.29042188 -0.12124728 -0.052838649 1.0453516 -312.49155 0 1455700 -312.49155 -312.49155 -0.18569908 -0.67514695 0.39179471 -0.273745 -312.49155 0 1455800 -312.49155 -312.49155 -0.0071515757 0.026631874 -0.0053601645 -0.042726437 -312.49155 0 1455900 -312.49155 -312.49155 -0.00027693331 -0.00028136527 0.00014180211 -0.00069123676 -312.49155 0 1456000 -312.49155 -312.49155 -6.0956416e-05 0.00075013635 -0.00083082172 -0.00010218387 -312.49155 0 1456100 -312.49155 -312.49155 3.419696e-08 4.6899735e-08 2.6084347e-08 2.9606799e-08 -312.49155 0 1456200 -312.49155 -312.49155 -6.9266156e-09 -3.9229225e-09 -8.7858751e-09 -8.071049e-09 -312.49155 0 1456300 -312.49155 -312.49155 -2.5101586e-09 4.8685981e-10 -2.064314e-09 -5.9530216e-09 -312.49155 0 1456347 -312.49155 -312.49155 -3.3945429e-10 -8.963887e-10 -4.4853914e-10 3.2656497e-10 -312.49155 0 Loop time of 19.8066 on 1 procs for 1098 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 = -312.487628321 -312.49154705 -312.49154705 Force two-norm initial, final = 0.971719 2.03719e-12 Force max component initial, final = 0.878227 1.08889e-12 Final line search alpha, max atom move = 1 1.08889e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.956 | 17.956 | 17.956 | 0.0 | 90.65 Neigh | 0.43313 | 0.43313 | 0.43313 | 0.0 | 2.19 Comm | 0.40788 | 0.40788 | 0.40788 | 0.0 | 2.06 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.002933 | 0.002933 | 0.002933 | 0.0 | 0.01 Other | | 1.007 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 1456347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456347 -312.60421 -312.60421 -143.64876 270.09276 44.598158 -745.6372 -312.60421 0 1456400 -312.60828 -312.60828 52.924825 30.868718 95.236313 32.669443 -312.60828 0 1456500 -312.60855 -312.60855 -0.95567761 -0.016686807 -2.0934885 -0.75685754 -312.60855 0 1456600 -312.60855 -312.60855 -0.23769316 -0.70472982 1.0765706 -1.0849203 -312.60855 0 1456700 -312.60856 -312.60856 0.09048693 0.55124243 0.34327829 -0.62305993 -312.60856 0 1456798 -312.60856 -312.60856 0.0041797785 0.0064819012 0.0048011712 0.0012562631 -312.60856 0 Loop time of 7.92514 on 1 procs for 451 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 = -312.604211757 -312.608555409 -312.608555409 Force two-norm initial, final = 0.998905 1.21826e-05 Force max component initial, final = 0.905982 7.87173e-06 Final line search alpha, max atom move = 1 7.87173e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9567 | 6.9567 | 6.9567 | 0.0 | 87.78 Neigh | 0.33855 | 0.33855 | 0.33855 | 0.0 | 4.27 Comm | 0.18845 | 0.18845 | 0.18845 | 0.0 | 2.38 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.021415 | 0.021415 | 0.021415 | 0.0 | 0.27 Other | | 0.4198 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456798 -312.72086 -312.72086 -154.89372 235.10939 38.01563 -737.80619 -312.72086 0 1456800 -312.72121 -312.72121 -139.69051 -218.21795 -179.19459 -21.658995 -312.72121 0 1456900 -312.72512 -312.72512 -8.1366166 21.592615 -34.987158 -11.015307 -312.72512 0 1457000 -312.72521 -312.72521 3.6284415 3.1451323 6.2695249 1.4706674 -312.72521 0 1457100 -312.72521 -312.72521 0.49906011 -0.22404037 -1.2265673 2.947788 -312.72521 0 1457200 -312.72521 -312.72521 -0.10115779 -0.11548797 -0.071734322 -0.11625109 -312.72521 0 1457300 -312.72521 -312.72521 0.00034409838 -0.025116233 -0.022236979 0.048385508 -312.72521 0 1457364 -312.72521 -312.72521 -0.0012198228 -8.6308168e-05 0.0044200422 -0.0079932023 -312.72521 0 Loop time of 9.8357 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.720856218 -312.725207601 -312.725207601 Force two-norm initial, final = 0.976525 2.0611e-05 Force max component initial, final = 0.896231 9.71143e-06 Final line search alpha, max atom move = 1 9.71143e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7553 | 8.7553 | 8.7553 | 0.0 | 89.02 Neigh | 0.40258 | 0.40258 | 0.40258 | 0.0 | 4.09 Comm | 0.19556 | 0.19556 | 0.19556 | 0.0 | 1.99 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.01 Other | | 0.4806 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 84 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 : 1457364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457364 -312.83104 -312.83104 -158.46269 171.65148 66.69547 -713.73502 -312.83104 0 1457400 -312.83458 -312.83458 -21.81037 -103.15932 -5.4717692 43.199981 -312.83458 0 1457500 -312.83503 -312.83503 -1.4969703 -7.8533583 -1.9369956 5.299443 -312.83503 0 1457600 -312.83507 -312.83507 -0.60250781 -0.62011649 -0.97078326 -0.21662368 -312.83507 0 1457700 -312.83507 -312.83507 -0.81768729 -0.74969908 -0.10789003 -1.5954728 -312.83507 0 1457781 -312.83507 -312.83507 -0.0002007936 -0.0010640551 0.00098318612 -0.00052151176 -312.83507 0 Loop time of 7.61222 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.831035306 -312.835067288 -312.835067288 Force two-norm initial, final = 0.928069 5.63319e-06 Force max component initial, final = 0.866772 1.34858e-06 Final line search alpha, max atom move = 1 1.34858e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4623 | 6.4623 | 6.4623 | 0.0 | 84.89 Neigh | 0.59655 | 0.59655 | 0.59655 | 0.0 | 7.84 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 1.37 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.01 Other | | 0.4477 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457781 -312.92872 -312.92872 -196.17665 61.999133 81.935363 -732.46444 -312.92872 0 1457800 -312.93157 -312.93157 -14.235572 68.959308 24.369453 -136.03548 -312.93157 0 1457900 -312.93231 -312.93231 -3.7058505 -4.0923469 9.4542551 -16.47946 -312.93231 0 1458000 -312.93235 -312.93235 1.2162653 1.5666772 0.14137302 1.9407458 -312.93235 0 1458100 -312.93235 -312.93235 0.78070918 3.338942 -0.4294046 -0.56740991 -312.93235 0 1458200 -312.93235 -312.93235 -0.86642343 -0.46027892 -0.68467699 -1.4543144 -312.93235 0 1458300 -312.93235 -312.93235 -0.008089585 0.097851346 -0.024734115 -0.097385986 -312.93235 0 1458400 -312.93235 -312.93235 0.0028123432 0.0070997318 0.0064215231 -0.0050842253 -312.93235 0 1458500 -312.93235 -312.93235 -0.0031278699 -0.003856982 -0.0055268748 2.4705777e-07 -312.93235 0 1458567 -312.93235 -312.93235 -1.4163148e-08 -2.6620222e-07 -3.5591013e-09 2.2727187e-07 -312.93235 0 Loop time of 13.6785 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.92871899 -312.9323505 -312.9323505 Force two-norm initial, final = 0.925008 7.24504e-10 Force max component initial, final = 0.889298 3.23065e-10 Final line search alpha, max atom move = 1 3.23065e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 89.09 Neigh | 0.50602 | 0.50602 | 0.50602 | 0.0 | 3.70 Comm | 0.26532 | 0.26532 | 0.26532 | 0.0 | 1.94 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.16 Other | | 0.699 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1458567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458567 -313.00831 -313.00831 -133.76545 12.83432 132.14803 -546.27868 -313.00831 0 1458600 -313.01048 -313.01048 -2.1788096 -1.6135894 18.696167 -23.619006 -313.01048 0 1458700 -313.01065 -313.01065 -19.9894 -30.893528 -10.235404 -18.839266 -313.01065 0 1458800 -313.01066 -313.01066 -0.65305304 -0.48708835 -1.1905869 -0.28148383 -313.01066 0 1458900 -313.01067 -313.01067 0.11613998 -0.62038952 -0.17201409 1.1408235 -313.01067 0 1459000 -313.01067 -313.01067 0.32986705 0.36205156 0.29209578 0.3354538 -313.01067 0 1459100 -313.01067 -313.01067 0.049059694 0.0421254 0.071904001 0.03314968 -313.01067 0 1459200 -313.01067 -313.01067 0.048814134 0.04137364 0.091706941 0.013361822 -313.01067 0 1459300 -313.01067 -313.01067 0.00024905564 0.0004940598 0.0010825862 -0.00082947914 -313.01067 0 1459400 -313.01067 -313.01067 7.4088936e-06 9.7442991e-06 1.156835e-05 9.1403201e-07 -313.01067 0 1459500 -313.01067 -313.01067 -6.3223927e-11 -9.2855342e-10 3.8373887e-09 -3.098507e-09 -313.01067 0 1459512 -313.01067 -313.01067 -5.6831152e-09 -3.5874874e-09 6.4077672e-09 -1.9869625e-08 -313.01067 0 Loop time of 16.1072 on 1 procs for 945 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.00831436 -313.010665273 -313.010665273 Force two-norm initial, final = 0.705189 3.28171e-11 Force max component initial, final = 0.663056 2.4121e-11 Final line search alpha, max atom move = 1 2.4121e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.332 | 14.332 | 14.332 | 0.0 | 88.98 Neigh | 0.43838 | 0.43838 | 0.43838 | 0.0 | 2.72 Comm | 0.38218 | 0.38218 | 0.38218 | 0.0 | 2.37 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.022532 | 0.022532 | 0.022532 | 0.0 | 0.14 Other | | 0.9321 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1459512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459512 -313.0627 -313.0627 -63.364446 -42.010327 175.00125 -323.08426 -313.0627 0 1459600 -313.06362 -313.06362 5.4205195 -6.0734549 27.366736 -5.0317223 -313.06362 0 1459700 -313.06363 -313.06363 2.4383931 1.9088071 0.5265908 4.8797813 -313.06363 0 1459800 -313.06363 -313.06363 -0.11660369 -0.97546883 -0.85731563 1.4829734 -313.06363 0 1459900 -313.06363 -313.06363 0.19393153 0.16353855 0.40354069 0.014715354 -313.06363 0 1460000 -313.06363 -313.06363 0.17186922 0.19841351 0.20904064 0.10815351 -313.06363 0 1460100 -313.06363 -313.06363 0.027545878 0.073563729 -0.0086751656 0.017749071 -313.06363 0 1460200 -313.06363 -313.06363 0.062238062 0.099242797 0.0042299507 0.083241438 -313.06363 0 1460300 -313.06363 -313.06363 0.0011431772 0.0026787489 -2.8976384e-05 0.00077975901 -313.06363 0 1460400 -313.06363 -313.06363 3.8525903e-05 4.9753882e-06 3.1850622e-05 7.8751699e-05 -313.06363 0 1460500 -313.06363 -313.06363 1.7513327e-07 -5.4234175e-07 -6.9745344e-07 1.765195e-06 -313.06363 0 1460600 -313.06363 -313.06363 -9.2451789e-08 -3.0460825e-08 -1.4717817e-07 -9.9716368e-08 -313.06363 0 1460700 -313.06363 -313.06363 -3.4723341e-09 -1.1720123e-09 -1.7442448e-09 -7.5007453e-09 -313.06363 0 1460797 -313.06363 -313.06363 -1.8232807e-09 2.1909114e-09 -1.2285299e-09 -6.4322238e-09 -313.06363 0 Loop time of 21.7085 on 1 procs for 1285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.062702706 -313.063634753 -313.063634753 Force two-norm initial, final = 0.464246 9.19696e-12 Force max component initial, final = 0.392066 7.80653e-12 Final line search alpha, max atom move = 1 7.80653e-12 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.731 | 19.731 | 19.731 | 0.0 | 90.89 Neigh | 0.39985 | 0.39985 | 0.39985 | 0.0 | 1.84 Comm | 0.33459 | 0.33459 | 0.33459 | 0.0 | 1.54 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.023159 | 0.023159 | 0.023159 | 0.0 | 0.11 Other | | 1.22 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460797 -313.08807 -313.08807 -69.233522 -150.44445 196.15209 -253.4082 -313.08807 0 1460800 -313.08815 -313.08815 -1.0943605 74.605416 -11.999516 -65.888982 -313.08815 0 1460900 -313.08854 -313.08854 -1.7021723 -2.8973488 -2.3562832 0.14711494 -313.08854 0 1461000 -313.08855 -313.08855 0.88499352 2.3677688 1.8683844 -1.5811727 -313.08855 0 1461100 -313.08856 -313.08856 0.10257827 -1.0450732 1.4546974 -0.10188939 -313.08856 0 1461200 -313.08856 -313.08856 0.16214967 -0.095116595 0.066827645 0.51473797 -313.08856 0 1461300 -313.08856 -313.08856 0.017969235 -0.050515004 0.11704413 -0.012621424 -313.08856 0 1461400 -313.08856 -313.08856 -0.021771637 -0.037578089 0.075545109 -0.10328193 -313.08856 0 1461500 -313.08856 -313.08856 0.0012554434 0.0026045348 -1.0742965e-05 0.0011725383 -313.08856 0 1461600 -313.08856 -313.08856 -4.1500817e-05 -7.5504648e-05 -4.4999871e-05 -3.9979322e-06 -313.08856 0 1461620 -313.08856 -313.08856 6.836644e-07 8.2256716e-06 -6.4235947e-06 2.4891632e-07 -313.08856 0 Loop time of 14.11 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.088071738 -313.088557978 -313.088557978 Force two-norm initial, final = 0.434123 1.31232e-08 Force max component initial, final = 0.307486 9.98068e-09 Final line search alpha, max atom move = 1 9.98068e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.773 | 12.773 | 12.773 | 0.0 | 90.53 Neigh | 0.34681 | 0.34681 | 0.34681 | 0.0 | 2.46 Comm | 0.20493 | 0.20493 | 0.20493 | 0.0 | 1.45 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0019829 | 0.0019829 | 0.0019829 | 0.0 | 0.01 Other | | 0.7825 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 80 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 : 1461620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461620 -313.08557 -313.08557 -8.3763963 -223.9125 255.3465 -56.563194 -313.08557 0 1461700 -313.08577 -313.08577 -9.1089654 -16.065608 -3.0364443 -8.2248443 -313.08577 0 1461800 -313.0858 -313.0858 0.76104776 -8.7207856 5.062778 5.9411509 -313.0858 0 1461900 -313.08581 -313.08581 0.74028053 1.3464298 4.5547192 -3.6803074 -313.08581 0 1462000 -313.08582 -313.08582 1.0176877 1.6556121 0.39058069 1.0068703 -313.08582 0 1462100 -313.08582 -313.08582 -0.31108591 -0.58897974 0.7797373 -1.1240153 -313.08582 0 1462200 -313.08582 -313.08582 -0.5673788 -0.50639091 -0.25878947 -0.93695603 -313.08582 0 1462300 -313.08582 -313.08582 -0.072127646 -0.070819557 -0.078739415 -0.066823967 -313.08582 0 1462320 -313.08582 -313.08582 -0.042317787 -0.014860918 -0.028888935 -0.083203509 -313.08582 0 Loop time of 12.4563 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.085565946 -313.08581619 -313.08581619 Force two-norm initial, final = 0.41842 0.000116029 Force max component initial, final = 0.309791 0.000100948 Final line search alpha, max atom move = 1 0.000100948 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 88.26 Neigh | 0.63261 | 0.63261 | 0.63261 | 0.0 | 5.08 Comm | 0.32416 | 0.32416 | 0.32416 | 0.0 | 2.60 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 0.5031 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1462320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462320 -313.05865 -313.05865 61.635815 -277.95776 273.64205 189.22316 -313.05865 0 1462400 -313.05907 -313.05907 -9.1273755 -7.4419431 -6.8421174 -13.098066 -313.05907 0 1462500 -313.0591 -313.0591 -0.56820237 -0.48455912 -1.8935835 0.67353546 -313.0591 0 1462600 -313.0591 -313.0591 -0.40050962 -0.61160395 -0.61294468 0.02301978 -313.0591 0 1462700 -313.0591 -313.0591 -0.0018189174 -0.044918973 0.042393677 -0.0029314557 -313.0591 0 1462800 -313.0591 -313.0591 0.050511128 0.088054188 0.037096163 0.026383033 -313.0591 0 1462900 -313.0591 -313.0591 -0.065195227 -0.02635698 -0.055482035 -0.11374667 -313.0591 0 1463000 -313.0591 -313.0591 0.01597204 0.016698256 0.025676526 0.0055413386 -313.0591 0 1463010 -313.0591 -313.0591 -0.00085005734 -0.014416927 -0.0062550098 0.018121765 -313.0591 0 Loop time of 11.721 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.058652041 -313.059098434 -313.059098434 Force two-norm initial, final = 0.529421 3.59933e-05 Force max component initial, final = 0.337202 2.19832e-05 Final line search alpha, max atom move = 1 2.19832e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.601 | 10.601 | 10.601 | 0.0 | 90.44 Neigh | 0.28484 | 0.28484 | 0.28484 | 0.0 | 2.43 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 1.36 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.01 Other | | 0.6745 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1463010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463010 -313.01412 -313.01412 56.44187 -296.53312 192.83404 273.02469 -313.01412 0 1463100 -313.01492 -313.01492 -6.7945217 17.186621 -16.969129 -20.601057 -313.01492 0 1463200 -313.01495 -313.01495 0.73369171 0.71752602 2.60538 -1.1218309 -313.01495 0 1463300 -313.01495 -313.01495 -1.2844736 -3.3371748 3.1095187 -3.6257647 -313.01495 0 1463400 -313.01495 -313.01495 -0.0010573679 -0.095145409 -0.13704768 0.22902098 -313.01495 0 1463500 -313.01495 -313.01495 -0.034090177 -0.030768931 -0.018339722 -0.053161877 -313.01495 0 1463567 -313.01495 -313.01495 -0.00034222115 0.00016896181 0.00061011972 -0.001805745 -313.01495 0 Loop time of 9.96759 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.014117374 -313.01494882 -313.01494882 Force two-norm initial, final = 0.550868 2.66606e-06 Force max component initial, final = 0.359792 2.19076e-06 Final line search alpha, max atom move = 1 2.19076e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5118 | 8.5118 | 8.5118 | 0.0 | 85.39 Neigh | 0.71183 | 0.71183 | 0.71183 | 0.0 | 7.14 Comm | 0.23876 | 0.23876 | 0.23876 | 0.0 | 2.40 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.01 Other | | 0.5036 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1463567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463567 -313.06061 -313.06061 -176.73942 -26.583401 52.498424 -556.13329 -313.06061 0 1463600 -313.06182 -313.06182 -46.139564 -30.5612 -77.146049 -30.711443 -313.06182 0 1463700 -313.06212 -313.06212 -4.9194681 -8.8354641 -0.65220114 -5.2707389 -313.06212 0 1463800 -313.06213 -313.06213 0.0049050541 0.95810067 0.4402732 -1.3836587 -313.06213 0 1463900 -313.06213 -313.06213 -0.35641717 -1.5083108 -1.152118 1.5911773 -313.06213 0 1464000 -313.06213 -313.06213 -0.24796597 -0.3885892 -0.49045532 0.13514661 -313.06213 0 1464100 -313.06213 -313.06213 0.0076783534 -0.042683312 -0.0073026104 0.073020982 -313.06213 0 1464141 -313.06213 -313.06213 0.0027574318 7.9466812e-05 6.8803829e-05 0.0081240249 -313.06213 0 Loop time of 10.1133 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.060611427 -313.062130878 -313.062130878 Force two-norm initial, final = 0.688809 1.11442e-05 Force max component initial, final = 0.674898 9.8599e-06 Final line search alpha, max atom move = 1 9.8599e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8317 | 8.8317 | 8.8317 | 0.0 | 87.33 Neigh | 0.45572 | 0.45572 | 0.45572 | 0.0 | 4.51 Comm | 0.26596 | 0.26596 | 0.26596 | 0.0 | 2.63 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.01 Other | | 0.5585 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 106 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 : 1464141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464141 -313.0138 -313.0138 86.070559 -345.22693 229.78384 373.65477 -313.0138 0 1464200 -313.01477 -313.01477 2.9892563 2.8303792 1.325356 4.8120337 -313.01477 0 1464300 -313.01483 -313.01483 1.0667975 0.82972097 -0.74065119 3.1113226 -313.01483 0 1464400 -313.01483 -313.01483 1.0132227 -0.61925381 2.3634412 1.2954806 -313.01483 0 1464500 -313.01483 -313.01483 -0.12431323 -0.37718745 -0.055390889 0.059638639 -313.01483 0 1464600 -313.01483 -313.01483 -2.4027027e-05 -0.00023940509 6.5115697e-05 0.00010220832 -313.01483 0 1464700 -313.01483 -313.01483 5.9489754e-06 9.6562739e-06 1.2727397e-05 -4.5367443e-06 -313.01483 0 1464765 -313.01483 -313.01483 1.1314098e-08 9.9578941e-08 -2.3200495e-08 -4.243615e-08 -313.01483 0 Loop time of 10.6281 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.013797592 -313.014830783 -313.014830783 Force two-norm initial, final = 0.686277 1.61691e-10 Force max component initial, final = 0.453323 1.20869e-10 Final line search alpha, max atom move = 1 1.20869e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4543 | 9.4543 | 9.4543 | 0.0 | 88.96 Neigh | 0.29674 | 0.29674 | 0.29674 | 0.0 | 2.79 Comm | 0.24465 | 0.24465 | 0.24465 | 0.0 | 2.30 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.01 Other | | 0.6308 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1464765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464765 -312.96163 -312.96163 118.51332 -310.85054 237.63067 428.75984 -312.96163 0 1464800 -312.96274 -312.96274 -47.204053 -15.99692 -80.536721 -45.078517 -312.96274 0 1464900 -312.96289 -312.96289 7.7494411 7.1064909 5.0415447 11.100288 -312.96289 0 1465000 -312.9629 -312.9629 -0.011802182 0.23560408 0.10980371 -0.38081434 -312.9629 0 1465100 -312.9629 -312.9629 -0.41437058 -0.45731597 -0.53099878 -0.25479699 -312.9629 0 1465200 -312.9629 -312.9629 -0.23399895 -0.15805287 -0.27203928 -0.2719047 -312.9629 0 1465300 -312.9629 -312.9629 0.056585438 0.046640862 0.039761452 0.083354 -312.9629 0 1465400 -312.9629 -312.9629 -0.0096387541 -0.007182729 -7.5454768e-05 -0.021658079 -312.9629 0 1465463 -312.9629 -312.9629 0.031693858 0.063145428 0.031926286 9.8597137e-06 -312.9629 0 Loop time of 12.0952 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.961632611 -312.962902534 -312.962902534 Force two-norm initial, final = 0.715737 9.69155e-05 Force max component initial, final = 0.520267 7.66611e-05 Final line search alpha, max atom move = 1 7.66611e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 87.64 Neigh | 0.48106 | 0.48106 | 0.48106 | 0.0 | 3.98 Comm | 0.26345 | 0.26345 | 0.26345 | 0.0 | 2.18 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.01 Other | | 0.7488 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 1465463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465463 -312.91113 -312.91113 170.34241 -205.3676 219.19749 497.19733 -312.91113 0 1465500 -312.91241 -312.91241 5.9630424 -20.044831 10.201664 27.732294 -312.91241 0 1465600 -312.91256 -312.91256 1.3955826 -2.5103404 4.8758359 1.8212523 -312.91256 0 1465700 -312.91256 -312.91256 -0.26037073 -2.3574002 1.4568561 0.119432 -312.91256 0 1465800 -312.91256 -312.91256 0.004867467 -1.1526879 0.98067322 0.18661705 -312.91256 0 1465900 -312.91256 -312.91256 0.26485967 0.73810052 0.30940017 -0.25292169 -312.91256 0 1466000 -312.91256 -312.91256 0.0057777492 0.021249834 0.29199725 -0.29591384 -312.91256 0 1466100 -312.91256 -312.91256 -4.1701978e-05 0.025823447 0.001779197 -0.02772775 -312.91256 0 1466200 -312.91256 -312.91256 -3.7465879e-06 -7.359271e-05 -0.00011326047 0.00017561342 -312.91256 0 1466300 -312.91256 -312.91256 2.6411642e-07 2.9584145e-07 8.5767054e-08 4.1074076e-07 -312.91256 0 1466348 -312.91256 -312.91256 1.4399659e-09 -2.9537274e-09 3.6288077e-09 3.6448175e-09 -312.91256 0 Loop time of 14.9189 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.911127334 -312.912561803 -312.912561803 Force two-norm initial, final = 0.717463 9.84656e-12 Force max component initial, final = 0.603431 4.42331e-12 Final line search alpha, max atom move = 1 4.42331e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.52 | 13.52 | 13.52 | 0.0 | 90.62 Neigh | 0.315 | 0.315 | 0.315 | 0.0 | 2.11 Comm | 0.20167 | 0.20167 | 0.20167 | 0.0 | 1.35 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.01 Other | | 0.8801 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1466348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466348 -312.8681 -312.8681 52.743905 -319.56249 155.62876 322.16544 -312.8681 0 1466400 -312.86885 -312.86885 10.157628 1.4236461 12.047463 17.001775 -312.86885 0 1466500 -312.86887 -312.86887 0.11720504 -0.051402579 0.023865269 0.37915242 -312.86887 0 1466600 -312.86887 -312.86887 -0.066819534 -0.022186266 0.02417109 -0.20244342 -312.86887 0 1466700 -312.86887 -312.86887 0.01152543 0.010467887 0.0040834811 0.020024923 -312.86887 0 1466773 -312.86887 -312.86887 -0.00017929728 0.00036753378 -0.00075308449 -0.00015234113 -312.86887 0 Loop time of 7.22333 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.868096984 -312.868870842 -312.868870842 Force two-norm initial, final = 0.592005 1.03724e-06 Force max component initial, final = 0.3911 9.14158e-07 Final line search alpha, max atom move = 1 9.14158e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3552 | 6.3552 | 6.3552 | 0.0 | 87.98 Neigh | 0.23129 | 0.23129 | 0.23129 | 0.0 | 3.20 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 1.64 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.041577 | 0.041577 | 0.041577 | 0.0 | 0.58 Other | | 0.4767 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1466773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466773 -312.83389 -312.83389 54.722291 -249.55885 117.79014 295.93559 -312.83389 0 1466800 -312.83439 -312.83439 -5.8910346 -4.6036746 -3.063252 -10.006177 -312.83439 0 1466900 -312.83445 -312.83445 0.23591428 2.178921 -0.31053637 -1.1606418 -312.83445 0 1467000 -312.83445 -312.83445 -1.4205362 -0.99413443 -2.4501051 -0.81736905 -312.83445 0 1467100 -312.83445 -312.83445 0.52206785 0.39328027 0.041615117 1.1313082 -312.83445 0 1467200 -312.83445 -312.83445 -1.6515945 -0.84534382 -1.7393812 -2.3700585 -312.83445 0 1467300 -312.83445 -312.83445 0.017539832 0.017042259 0.015697357 0.019879879 -312.83445 0 1467374 -312.83445 -312.83445 -0.0021129442 -0.0043393265 -0.0018388647 -0.00016064131 -312.83445 0 Loop time of 10.1327 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.833888621 -312.83445327 -312.83445327 Force two-norm initial, final = 0.498619 7.12879e-06 Force max component initial, final = 0.359285 5.26977e-06 Final line search alpha, max atom move = 1 5.26977e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1004 | 9.1004 | 9.1004 | 0.0 | 89.81 Neigh | 0.088758 | 0.088758 | 0.088758 | 0.0 | 0.88 Comm | 0.16857 | 0.16857 | 0.16857 | 0.0 | 1.66 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.01 Other | | 0.7734 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 1467374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467374 -312.81143 -312.81143 26.890915 -140.6093 74.346533 146.93551 -312.81143 0 1467400 -312.81162 -312.81162 -12.465119 -10.121078 -10.4444 -16.829879 -312.81162 0 1467500 -312.81163 -312.81163 -0.88893593 -1.9330776 -1.5693256 0.83559541 -312.81163 0 1467600 -312.81163 -312.81163 0.51024927 -1.1132666 0.30556569 2.3384488 -312.81163 0 1467700 -312.81163 -312.81163 0.1597839 -0.46847009 0.54986137 0.39796042 -312.81163 0 1467800 -312.81163 -312.81163 0.036548533 0.0043686428 -0.043659968 0.14893692 -312.81163 0 1467900 -312.81163 -312.81163 0.00013385271 0.00020442417 0.0001097968 8.7337178e-05 -312.81163 0 1468000 -312.81163 -312.81163 2.8268386e-05 2.5970719e-05 3.8256113e-05 2.0578328e-05 -312.81163 0 1468067 -312.81163 -312.81163 -1.2481158e-07 -1.1643556e-06 1.7613776e-06 -9.7145672e-07 -312.81163 0 Loop time of 11.5384 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.811429144 -312.811629614 -312.811629614 Force two-norm initial, final = 0.268894 2.83241e-09 Force max component initial, final = 0.178404 2.13855e-09 Final line search alpha, max atom move = 1 2.13855e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.503 | 10.503 | 10.503 | 0.0 | 91.03 Neigh | 0.1173 | 0.1173 | 0.1173 | 0.0 | 1.02 Comm | 0.29877 | 0.29877 | 0.29877 | 0.0 | 2.59 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.01 Other | | 0.6175 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468067 -312.80166 -312.80166 24.877096 -23.689608 32.23563 66.085266 -312.80166 0 1468100 -312.8017 -312.8017 -1.8871691 -2.1676044 -2.1808618 -1.3130412 -312.8017 0 1468200 -312.8017 -312.8017 -0.17807835 -0.15615106 -0.14114012 -0.23694387 -312.8017 0 1468300 -312.8017 -312.8017 -0.048470718 0.25685219 -0.18774259 -0.21452176 -312.8017 0 1468400 -312.8017 -312.8017 0.037238868 0.044476736 0.027514771 0.039725096 -312.8017 0 1468500 -312.8017 -312.8017 0.0011708816 0.0011686454 0.0011038884 0.0012401111 -312.8017 0 1468537 -312.8017 -312.8017 -3.005664e-06 0.00010839288 -0.00013783498 2.042511e-05 -312.8017 0 Loop time of 7.81955 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.801660323 -312.801704146 -312.801704146 Force two-norm initial, final = 0.0976784 2.15343e-07 Force max component initial, final = 0.0802416 1.67364e-07 Final line search alpha, max atom move = 1 1.67364e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1732 | 7.1732 | 7.1732 | 0.0 | 91.73 Neigh | 0.029344 | 0.029344 | 0.029344 | 0.0 | 0.38 Comm | 0.086842 | 0.086842 | 0.086842 | 0.0 | 1.11 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.5289 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468537 -312.80637 -312.80637 -33.93659 17.033661 -60.197768 -58.645664 -312.80637 0 1468600 -312.8064 -312.8064 3.5143962 4.5036571 -1.125501 7.1650323 -312.8064 0 1468700 -312.80641 -312.80641 0.52668986 1.5078038 0.24038555 -0.16811979 -312.80641 0 1468800 -312.80641 -312.80641 -0.36033576 -1.0338431 -0.30809231 0.26092809 -312.80641 0 1468900 -312.80641 -312.80641 0.052016042 -0.081097711 -0.044704742 0.28185058 -312.80641 0 1469000 -312.80641 -312.80641 0.0061491724 -0.18061154 0.2167524 -0.017693343 -312.80641 0 1469056 -312.80641 -312.80641 -0.0098317603 0.0027240054 -0.025363838 -0.0068554488 -312.80641 0 Loop time of 8.7631 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.80637167 -312.806407875 -312.806407875 Force two-norm initial, final = 0.105735 3.45492e-05 Force max component initial, final = 0.0730956 3.07981e-05 Final line search alpha, max atom move = 1 3.07981e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0124 | 8.0124 | 8.0124 | 0.0 | 91.43 Neigh | 0.1208 | 0.1208 | 0.1208 | 0.0 | 1.38 Comm | 0.21703 | 0.21703 | 0.21703 | 0.0 | 2.48 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.01 Other | | 0.4114 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5013 ave 5013 max 5013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1469056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469056 -312.82559 -312.82559 -92.780916 15.91539 -111.69205 -182.56609 -312.82559 0 1469100 -312.82577 -312.82577 -4.5881164 -1.7639057 -9.9390878 -2.0613557 -312.82577 0 1469200 -312.82578 -312.82578 -0.39456294 -0.91961214 -0.40705439 0.14297771 -312.82578 0 1469300 -312.82578 -312.82578 -0.21636592 -0.55188219 -0.37337977 0.27616422 -312.82578 0 1469400 -312.82578 -312.82578 -0.010327594 -0.097087365 0.3924128 -0.32630821 -312.82578 0 1469500 -312.82578 -312.82578 -0.046389395 -0.039295734 -0.052511153 -0.047361296 -312.82578 0 1469600 -312.82578 -312.82578 -0.0020133173 -0.0014102845 -0.0025461095 -0.0020835579 -312.82578 0 1469681 -312.82578 -312.82578 9.7464638e-06 2.731773e-05 -4.4948811e-05 4.6870473e-05 -312.82578 0 Loop time of 10.5837 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.825590274 -312.82578294 -312.82578294 Force two-norm initial, final = 0.264904 9.04069e-08 Force max component initial, final = 0.221672 5.69083e-08 Final line search alpha, max atom move = 1 5.69083e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4243 | 9.4243 | 9.4243 | 0.0 | 89.05 Neigh | 0.23617 | 0.23617 | 0.23617 | 0.0 | 2.23 Comm | 0.25243 | 0.25243 | 0.25243 | 0.0 | 2.39 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.01 Other | | 0.6691 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 1469681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469681 -312.85776 -312.85776 -68.149516 129.41041 -104.03317 -229.82578 -312.85776 0 1469700 -312.85806 -312.85806 -23.000159 -28.280006 -18.192205 -22.528266 -312.85806 0 1469800 -312.85812 -312.85812 0.03840629 -1.5127451 3.1521363 -1.5241723 -312.85812 0 1469900 -312.85813 -312.85813 -0.40887369 -0.2221593 -0.64254813 -0.36191365 -312.85813 0 1470000 -312.85813 -312.85813 -0.57729941 -0.072310065 -1.1425344 -0.51705374 -312.85813 0 1470093 -312.85813 -312.85813 -0.00039501211 0.00435131 -0.0037121477 -0.0018241987 -312.85813 0 Loop time of 7.45407 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.857755342 -312.858130698 -312.858130698 Force two-norm initial, final = 0.35169 1.02433e-05 Force max component initial, final = 0.279019 5.28155e-06 Final line search alpha, max atom move = 1 5.28155e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5774 | 6.5774 | 6.5774 | 0.0 | 88.24 Neigh | 0.42286 | 0.42286 | 0.42286 | 0.0 | 5.67 Comm | 0.1725 | 0.1725 | 0.1725 | 0.0 | 2.31 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.01 Other | | 0.2802 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 110 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 : 1470093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470093 -312.90036 -312.90036 -53.4092 239.94767 -134.81034 -265.36493 -312.90036 0 1470100 -312.90076 -312.90076 13.049137 14.4053 23.548669 1.193443 -312.90076 0 1470200 -312.90095 -312.90095 2.5725297 1.8724307 4.575872 1.2692864 -312.90095 0 1470300 -312.90095 -312.90095 -0.93017242 -1.1997874 -0.54984279 -1.040887 -312.90095 0 1470400 -312.90095 -312.90095 0.098600669 0.022943705 1.1011319 -0.82827357 -312.90095 0 1470500 -312.90095 -312.90095 -0.0010650273 0.012802073 -0.00025122177 -0.015745933 -312.90095 0 1470600 -312.90095 -312.90095 -7.2144115e-05 0.00052151136 -0.00033068243 -0.00040726128 -312.90095 0 1470700 -312.90095 -312.90095 4.7757045e-06 -1.5175933e-05 7.4562002e-05 -4.5058955e-05 -312.90095 0 1470737 -312.90095 -312.90095 -1.0722502e-07 -7.7480509e-06 7.8510826e-07 6.6412676e-06 -312.90095 0 Loop time of 10.9055 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.900355665 -312.900951516 -312.900951516 Force two-norm initial, final = 0.47338 1.54728e-08 Force max component initial, final = 0.322133 9.40282e-09 Final line search alpha, max atom move = 1 9.40282e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8737 | 9.8737 | 9.8737 | 0.0 | 90.54 Neigh | 0.15746 | 0.15746 | 0.15746 | 0.0 | 1.44 Comm | 0.26971 | 0.26971 | 0.26971 | 0.0 | 2.47 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.042249 | 0.042249 | 0.042249 | 0.0 | 0.39 Other | | 0.5622 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 1470737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470737 -312.94968 -312.94968 -100.72694 228.22889 -188.28253 -342.12717 -312.94968 0 1470800 -312.95059 -312.95059 1.029148 2.22904 2.547308 -1.6889039 -312.95059 0 1470900 -312.9506 -312.9506 -1.6340877 -0.42985885 -2.2380968 -2.2343076 -312.9506 0 1471000 -312.9506 -312.9506 1.1686519 1.5057014 -0.57209856 2.5723528 -312.9506 0 1471100 -312.9506 -312.9506 0.027684104 0.87998331 -0.72225987 -0.074671126 -312.9506 0 1471200 -312.9506 -312.9506 -0.025761026 -0.030881468 0.037492477 -0.083894086 -312.9506 0 1471290 -312.9506 -312.9506 -0.00041307155 -0.00020040592 -0.00041729216 -0.00062151656 -312.9506 0 Loop time of 9.48132 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.94967525 -312.950604623 -312.950604623 Force two-norm initial, final = 0.560703 1.00595e-06 Force max component initial, final = 0.415283 7.5446e-07 Final line search alpha, max atom move = 1 7.5446e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6675 | 8.6675 | 8.6675 | 0.0 | 91.42 Neigh | 0.17833 | 0.17833 | 0.17833 | 0.0 | 1.88 Comm | 0.2128 | 0.2128 | 0.2128 | 0.0 | 2.24 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.01 Other | | 0.4211 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 54 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 : 1471290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471290 -313.00304 -313.00304 -78.620854 301.81141 -207.60931 -330.06466 -313.00304 0 1471300 -313.00379 -313.00379 67.906907 188.94742 -14.637014 29.41031 -313.00379 0 1471400 -313.00405 -313.00405 1.8810612 0.39370084 5.4106635 -0.16118069 -313.00405 0 1471500 -313.00405 -313.00405 -0.084613437 0.53174462 -0.98823396 0.20264904 -313.00405 0 1471600 -313.00405 -313.00405 0.13494731 -0.64521171 -0.017813462 1.0678671 -313.00405 0 1471700 -313.00405 -313.00405 0.018663932 0.018189162 0.0044429406 0.033359695 -313.00405 0 1471744 -313.00405 -313.00405 0.019369019 0.015637747 0.056087292 -0.013617982 -313.00405 0 Loop time of 7.7996 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.003036293 -313.004054968 -313.004054968 Force two-norm initial, final = 0.609941 7.34646e-05 Force max component initial, final = 0.400583 6.80734e-05 Final line search alpha, max atom move = 1 6.80734e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9165 | 6.9165 | 6.9165 | 0.0 | 88.68 Neigh | 0.29464 | 0.29464 | 0.29464 | 0.0 | 3.78 Comm | 0.1051 | 0.1051 | 0.1051 | 0.0 | 1.35 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.01 Other | | 0.4821 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 48 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 : 1471744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471744 -313.05414 -313.05414 -61.789055 354.52929 -229.93882 -309.95764 -313.05414 0 1471800 -313.05501 -313.05501 1.2680228 10.128404 -10.777259 4.452923 -313.05501 0 1471900 -313.05505 -313.05505 -0.17103557 -0.13565832 -0.20447497 -0.17297341 -313.05505 0 1472000 -313.05505 -313.05505 -0.062627566 -0.044972793 0.045631066 -0.18854097 -313.05505 0 1472100 -313.05505 -313.05505 -0.0020416288 -0.012266576 -0.0081578949 0.014299585 -313.05505 0 1472200 -313.05505 -313.05505 0.001728606 0.0036675772 -4.1558644e-07 0.0015186565 -313.05505 0 1472264 -313.05505 -313.05505 6.9484669e-05 6.5700651e-05 7.2368546e-05 7.0384808e-05 -313.05505 0 Loop time of 8.96521 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.054139556 -313.055052615 -313.055052615 Force two-norm initial, final = 0.645616 1.62856e-07 Force max component initial, final = 0.43021 8.78296e-08 Final line search alpha, max atom move = 1 8.78296e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8497 | 7.8497 | 7.8497 | 0.0 | 87.56 Neigh | 0.34437 | 0.34437 | 0.34437 | 0.0 | 3.84 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 1.50 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.01 Other | | 0.6356 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 62 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 : 1472264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472264 -313.09564 -313.09564 -62.440833 322.73563 -254.30753 -255.75059 -313.09564 0 1472300 -313.09625 -313.09625 -8.3847026 1.4063807 -16.361146 -10.199343 -313.09625 0 1472400 -313.09631 -313.09631 4.3810938 6.5956966 1.5382322 5.0093526 -313.09631 0 1472500 -313.09631 -313.09631 0.73177768 1.4228678 1.3965304 -0.6240652 -313.09631 0 1472600 -313.09631 -313.09631 -0.47882375 -0.68623621 0.18240602 -0.93264106 -313.09631 0 1472700 -313.09631 -313.09631 0.053488825 0.084965709 0.022893717 0.052607048 -313.09631 0 1472800 -313.09631 -313.09631 0.00024249176 0.00010978181 0.00017089862 0.00044679484 -313.09631 0 1472900 -313.09631 -313.09631 7.9289897e-06 -1.3828466e-06 1.5375595e-05 9.7942204e-06 -313.09631 0 1473000 -313.09631 -313.09631 8.6723142e-09 2.3459623e-08 5.7402757e-08 -5.4845437e-08 -313.09631 0 1473007 -313.09631 -313.09631 -2.9080103e-08 -4.6147027e-08 -1.5393855e-08 -2.5699426e-08 -313.09631 0 Loop time of 12.6359 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.095636253 -313.096306978 -313.096306978 Force two-norm initial, final = 0.594622 1.00901e-10 Force max component initial, final = 0.391594 5.59693e-11 Final line search alpha, max atom move = 1 5.59693e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.431 | 11.431 | 11.431 | 0.0 | 90.46 Neigh | 0.28362 | 0.28362 | 0.28362 | 0.0 | 2.24 Comm | 0.21916 | 0.21916 | 0.21916 | 0.0 | 1.73 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.01 Other | | 0.7004 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 1473007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473007 -313.12256 -313.12256 -59.146954 314.16428 -236.51702 -255.08812 -313.12256 0 1473100 -313.123 -313.123 -3.424182 -6.325077 2.3625043 -6.3099734 -313.123 0 1473200 -313.12301 -313.12301 -3.2082339 -3.5367897 -5.802951 -0.28496098 -313.12301 0 1473300 -313.12301 -313.12301 0.78262085 0.19859079 1.313619 0.83565277 -313.12301 0 1473400 -313.12301 -313.12301 -0.29365156 -0.27009059 -0.77892664 0.16806256 -313.12301 0 1473500 -313.12301 -313.12301 0.033091452 -0.0038239594 0.028694496 0.074403819 -313.12301 0 1473600 -313.12301 -313.12301 0.015865436 0.038625101 0.017777069 -0.0088058631 -313.12301 0 1473660 -313.12301 -313.12301 0.0081886198 0.019381887 0.0098542906 -0.0046703187 -313.12301 0 Loop time of 11.2182 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 = -313.122562387 -313.123007495 -313.123007495 Force two-norm initial, final = 0.572039 2.82148e-05 Force max component initial, final = 0.381161 2.35055e-05 Final line search alpha, max atom move = 1 2.35055e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8312 | 9.8312 | 9.8312 | 0.0 | 87.64 Neigh | 0.3873 | 0.3873 | 0.3873 | 0.0 | 3.45 Comm | 0.30013 | 0.30013 | 0.30013 | 0.0 | 2.68 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.6979 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473660 -313.12717 -313.12717 -45.106261 246.73623 -257.04497 -125.01005 -313.12717 0 1473700 -313.12733 -313.12733 2.5241083 -1.0439509 18.949626 -10.33335 -313.12733 0 1473800 -313.12735 -313.12735 -1.495359 -1.0731138 -1.7370372 -1.6759261 -313.12735 0 1473900 -313.12736 -313.12736 -1.2271746 -4.7154704 -0.21613737 1.2500841 -313.12736 0 1474000 -313.12736 -313.12736 0.29508222 0.90951357 -0.71343066 0.68916375 -313.12736 0 1474100 -313.12736 -313.12736 -0.68412311 -0.54068244 -0.7442218 -0.76746508 -313.12736 0 1474200 -313.12736 -313.12736 0.18474021 0.029839544 0.44405819 0.080322897 -313.12736 0 1474300 -313.12736 -313.12736 -0.011294858 -0.033769492 -0.016187127 0.016072045 -313.12736 0 1474400 -313.12736 -313.12736 -0.15009023 -0.11241279 -0.16804255 -0.16981537 -313.12736 0 1474500 -313.12736 -313.12736 -2.9416036e-05 -0.00028308073 -6.596401e-05 0.00026079663 -313.12736 0 1474586 -313.12736 -313.12736 -1.6644987e-06 -4.557843e-06 8.6652872e-06 -9.1009403e-06 -313.12736 0 Loop time of 15.6688 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.127172007 -313.127363055 -313.127363055 Force two-norm initial, final = 0.458757 4.46465e-08 Force max component initial, final = 0.311835 1.10411e-08 Final line search alpha, max atom move = 1 1.10411e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.179 | 14.179 | 14.179 | 0.0 | 90.49 Neigh | 0.31965 | 0.31965 | 0.31965 | 0.0 | 2.04 Comm | 0.26973 | 0.26973 | 0.26973 | 0.0 | 1.72 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0022337 | 0.0022337 | 0.0022337 | 0.0 | 0.01 Other | | 0.8974 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 58 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 : 1474586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474586 -313.10458 -313.10458 28.492287 193.33873 -243.91158 136.04971 -313.10458 0 1474600 -313.10477 -313.10477 3.9180777 5.6077772 3.7003735 2.4460823 -313.10477 0 1474700 -313.10481 -313.10481 0.76610136 1.8866057 0.63332377 -0.2216254 -313.10481 0 1474800 -313.10481 -313.10481 -0.65119567 -1.6805958 0.040476387 -0.31346758 -313.10481 0 1474900 -313.10481 -313.10481 -0.019841319 -0.011238993 0.33529049 -0.38357546 -313.10481 0 1475000 -313.10481 -313.10481 -1.2263557e-05 -9.3415401e-05 7.7113014e-05 -2.0488283e-05 -313.10481 0 1475100 -313.10481 -313.10481 -4.9716205e-07 -7.5368434e-07 -1.0057061e-06 2.6790433e-07 -313.10481 0 1475200 -313.10481 -313.10481 1.4201501e-08 8.4056458e-09 2.7212082e-08 6.9867757e-09 -313.10481 0 1475300 -313.10481 -313.10481 -6.1176372e-09 -4.6497186e-08 4.8179671e-08 -2.0035397e-08 -313.10481 0 1475400 -313.10481 -313.10481 3.4735872e-09 -1.6415924e-09 7.011716e-09 5.050638e-09 -313.10481 0 1475412 -313.10481 -313.10481 -4.6797721e-09 -8.7125498e-09 1.1973698e-09 -6.5241363e-09 -313.10481 0 Loop time of 13.8054 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.104578459 -313.104808233 -313.104808233 Force two-norm initial, final = 0.415358 1.33334e-11 Force max component initial, final = 0.295885 1.05675e-11 Final line search alpha, max atom move = 1 1.05675e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.451 | 12.451 | 12.451 | 0.0 | 90.19 Neigh | 0.17406 | 0.17406 | 0.17406 | 0.0 | 1.26 Comm | 0.31829 | 0.31829 | 0.31829 | 0.0 | 2.31 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0019586 | 0.0019586 | 0.0019586 | 0.0 | 0.01 Other | | 0.8601 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475412 -313.05311 -313.05311 131.19382 145.85576 -195.3571 443.08279 -313.05311 0 1475500 -313.05435 -313.05435 -0.71779266 15.334529 -6.6939398 -10.793967 -313.05435 0 1475600 -313.05437 -313.05437 -0.81499243 4.1003298 -3.2035809 -3.3417262 -313.05437 0 1475700 -313.05437 -313.05437 -1.8789658 -1.156255 1.4182807 -5.8989232 -313.05437 0 1475800 -313.05437 -313.05437 -1.2834832 -0.35583072 -2.4873664 -1.0072525 -313.05437 0 1475900 -313.05437 -313.05437 0.025071855 0.20547617 0.16946603 -0.29972664 -313.05437 0 1476000 -313.05437 -313.05437 0.0012667548 -0.00064370805 0.0055486683 -0.0011046958 -313.05437 0 1476100 -313.05437 -313.05437 -9.3641843e-05 0.00030112794 -0.00050697551 -7.5077962e-05 -313.05437 0 1476115 -313.05437 -313.05437 -0.00013019693 6.9201989e-05 -0.00011503675 -0.00034475603 -313.05437 0 Loop time of 12.0891 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.053112588 -313.054370956 -313.054370956 Force two-norm initial, final = 0.625708 7.48335e-07 Force max component initial, final = 0.537516 4.18192e-07 Final line search alpha, max atom move = 1 4.18192e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 89.59 Neigh | 0.36561 | 0.36561 | 0.36561 | 0.0 | 3.02 Comm | 0.13692 | 0.13692 | 0.13692 | 0.0 | 1.13 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.042269 | 0.042269 | 0.042269 | 0.0 | 0.35 Other | | 0.7129 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 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 : 1476115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476115 -312.97593 -312.97593 136.78228 63.248185 -168.31888 515.41753 -312.97593 0 1476200 -312.97805 -312.97805 -16.644023 13.90616 -47.342527 -16.495703 -312.97805 0 1476300 -312.97809 -312.97809 7.3486645 -1.4166048 19.289104 4.1734947 -312.97809 0 1476400 -312.9781 -312.9781 -0.91873876 -0.76230337 -0.52248013 -1.4714328 -312.9781 0 1476500 -312.9781 -312.9781 -0.022819281 -0.061623365 0.098954488 -0.10578896 -312.9781 0 1476600 -312.9781 -312.9781 0.00023000867 0.0010680264 -0.0035996608 0.0032216604 -312.9781 0 1476700 -312.9781 -312.9781 3.7648321e-05 0.00012030121 -0.0002709436 0.00026358735 -312.9781 0 1476748 -312.9781 -312.9781 3.2701828e-05 -0.00029715844 0.00011929539 0.00027596853 -312.9781 0 Loop time of 10.9832 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.975925745 -312.978097466 -312.978097466 Force two-norm initial, final = 0.686023 5.14474e-07 Force max component initial, final = 0.625378 3.60643e-07 Final line search alpha, max atom move = 1 3.60643e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6595 | 9.6595 | 9.6595 | 0.0 | 87.95 Neigh | 0.46929 | 0.46929 | 0.46929 | 0.0 | 4.27 Comm | 0.2762 | 0.2762 | 0.2762 | 0.0 | 2.51 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.01 Other | | 0.5765 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 90 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 : 1476748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476748 -312.87734 -312.87734 137.42003 -70.001402 -149.98996 632.25143 -312.87734 0 1476800 -312.88038 -312.88038 -6.5823102 -15.790295 1.9940817 -5.9507171 -312.88038 0 1476900 -312.88049 -312.88049 -3.7419371 2.9137215 -5.4868225 -8.6527103 -312.88049 0 1477000 -312.88049 -312.88049 -0.17462659 3.0956595 -3.8046977 0.18515846 -312.88049 0 1477100 -312.8805 -312.8805 0.082063999 -0.082846645 0.24652045 0.082518193 -312.8805 0 1477200 -312.8805 -312.8805 -0.0077731239 -0.015770337 -0.011076375 0.00352734 -312.8805 0 1477279 -312.8805 -312.8805 0.00066784971 0.00023780209 0.001742167 2.3580004e-05 -312.8805 0 Loop time of 9.22033 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.877341825 -312.880495361 -312.880495361 Force two-norm initial, final = 0.825077 2.97143e-06 Force max component initial, final = 0.767324 2.11494e-06 Final line search alpha, max atom move = 1 2.11494e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1297 | 8.1297 | 8.1297 | 0.0 | 88.17 Neigh | 0.47942 | 0.47942 | 0.47942 | 0.0 | 5.20 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 1.21 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.01 Other | | 0.4986 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 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 : 1477279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477279 -312.76296 -312.76296 172.52386 -136.46031 -119.61945 773.65134 -312.76296 0 1477300 -312.76689 -312.76689 51.689124 -60.46019 106.76629 108.76127 -312.76689 0 1477400 -312.76736 -312.76736 2.576334 0.14148963 4.7533564 2.834156 -312.76736 0 1477500 -312.76736 -312.76736 0.881548 2.8982347 -1.7556082 1.5020176 -312.76736 0 1477600 -312.76736 -312.76736 -1.3812583 -1.4474238 -0.23893272 -2.4574183 -312.76736 0 1477700 -312.76736 -312.76736 -0.48842137 -0.29650909 -0.61682897 -0.55192606 -312.76736 0 1477800 -312.76736 -312.76736 -0.20298889 -0.017305665 -0.33935589 -0.25230512 -312.76736 0 1477900 -312.76736 -312.76736 -0.001104546 -0.054502901 0.071910191 -0.020720927 -312.76736 0 1478000 -312.76736 -312.76736 -8.4487408e-05 -7.347037e-05 0.00030804896 -0.00048804081 -312.76736 0 1478100 -312.76736 -312.76736 -7.5682541e-06 -7.0583218e-06 -6.8492164e-06 -8.7972241e-06 -312.76736 0 1478139 -312.76736 -312.76736 1.6967381e-07 -7.7746073e-08 -4.0912909e-08 6.2768042e-07 -312.76736 0 Loop time of 14.6249 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.7629642 -312.7673636 -312.7673636 Force two-norm initial, final = 1.00091 1.11929e-09 Force max component initial, final = 0.939116 7.6177e-10 Final line search alpha, max atom move = 1 7.6177e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.099 | 13.099 | 13.099 | 0.0 | 89.57 Neigh | 0.44968 | 0.44968 | 0.44968 | 0.0 | 3.07 Comm | 0.22172 | 0.22172 | 0.22172 | 0.0 | 1.52 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.15 Other | | 0.8317 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 1478139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478139 -312.64058 -312.64058 212.27455 -197.22551 -40.439428 874.48859 -312.64058 0 1478200 -312.64572 -312.64572 -0.4933656 2.7806722 2.3131034 -6.5738724 -312.64572 0 1478300 -312.64585 -312.64585 2.6280738 4.8576315 0.42235637 2.6042336 -312.64585 0 1478400 -312.64586 -312.64586 -4.8128832 -6.6935969 -1.8636501 -5.8814027 -312.64586 0 1478500 -312.64586 -312.64586 -0.074455205 -0.030705089 -0.09418831 -0.098472216 -312.64586 0 1478600 -312.64586 -312.64586 -0.066008394 -0.051724773 -0.11713325 -0.029167162 -312.64586 0 1478700 -312.64586 -312.64586 -0.078788107 -0.064821846 -0.10293382 -0.068608651 -312.64586 0 1478768 -312.64586 -312.64586 -0.016169391 -0.012103355 -0.036369867 -3.4950509e-05 -312.64586 0 Loop time of 10.7799 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.640582232 -312.645862373 -312.645862373 Force two-norm initial, final = 1.12792 5.85484e-05 Force max component initial, final = 1.06179 4.41714e-05 Final line search alpha, max atom move = 1 4.41714e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6503 | 9.6503 | 9.6503 | 0.0 | 89.52 Neigh | 0.34365 | 0.34365 | 0.34365 | 0.0 | 3.19 Comm | 0.21795 | 0.21795 | 0.21795 | 0.0 | 2.02 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.01 Other | | 0.5664 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1478768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478768 -312.51686 -312.51686 203.6414 -263.39323 1.1758671 873.14158 -312.51686 0 1478800 -312.52184 -312.52184 -27.834398 -40.432507 -9.2835027 -33.787185 -312.52184 0 1478900 -312.52214 -312.52214 -0.25002643 -6.1026205 7.5683865 -2.2158453 -312.52214 0 1479000 -312.52214 -312.52214 0.07259551 0.080082476 1.3298339 -1.1921298 -312.52214 0 1479100 -312.52214 -312.52214 0.15971578 -0.53591826 0.82526235 0.18980325 -312.52214 0 1479200 -312.52214 -312.52214 0.025038955 0.23931111 0.06277209 -0.22696634 -312.52214 0 1479300 -312.52214 -312.52214 0.0011324906 0.0084285985 0.00056486173 -0.0055959885 -312.52214 0 1479303 -312.52214 -312.52214 -0.0028780389 -0.0095927746 0.016288852 -0.015330195 -312.52214 0 Loop time of 9.32028 on 1 procs for 535 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.516861308 -312.522140197 -312.522140197 Force two-norm initial, final = 1.14644 2.99264e-05 Force max component initial, final = 1.06048 1.97881e-05 Final line search alpha, max atom move = 1 1.97881e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0768 | 8.0768 | 8.0768 | 0.0 | 86.66 Neigh | 0.55907 | 0.55907 | 0.55907 | 0.0 | 6.00 Comm | 0.14398 | 0.14398 | 0.14398 | 0.0 | 1.54 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.5389 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 86 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 : 1479303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479303 -312.39732 -312.39732 173.43707 -277.76251 -28.430054 826.50379 -312.39732 0 1479400 -312.40203 -312.40203 5.971922 6.2991867 6.1745855 5.4419937 -312.40203 0 1479500 -312.40205 -312.40205 -0.90031884 0.80644627 -2.844127 -0.66327576 -312.40205 0 1479600 -312.40205 -312.40205 -0.86119294 0.68391295 -0.89335172 -2.37414 -312.40205 0 1479700 -312.40205 -312.40205 -0.026994163 -0.024133558 -0.034664332 -0.022184598 -312.40205 0 1479800 -312.40205 -312.40205 0.03752384 0.0450052 0.039000047 0.028566274 -312.40205 0 1479900 -312.40205 -312.40205 -0.00054500014 0.0025966445 -0.002027041 -0.0022046039 -312.40205 0 1479913 -312.40205 -312.40205 5.6633571e-05 7.6830913e-05 0.00012506317 -3.199337e-05 -312.40205 0 Loop time of 10.7586 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.397317509 -312.4020522 -312.4020522 Force two-norm initial, final = 1.09723 1.96631e-07 Force max component initial, final = 1.00415 1.51975e-07 Final line search alpha, max atom move = 1 1.51975e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2494 | 9.2494 | 9.2494 | 0.0 | 85.97 Neigh | 0.59685 | 0.59685 | 0.59685 | 0.0 | 5.55 Comm | 0.19571 | 0.19571 | 0.19571 | 0.0 | 1.82 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.01 Other | | 0.7151 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 122 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 : 1479913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479913 -312.28636 -312.28636 177.08275 -235.25855 -35.811092 802.31788 -312.28636 0 1480000 -312.29073 -312.29073 4.4403371 7.3860891 1.3383289 4.5965933 -312.29073 0 1480100 -312.29077 -312.29077 -4.253865 -5.4114366 -7.7782746 0.42811634 -312.29077 0 1480200 -312.29077 -312.29077 0.089442673 0.44341171 0.32938824 -0.50447193 -312.29077 0 1480300 -312.29077 -312.29077 -1.9207839 -1.1620222 -2.0019078 -2.5984217 -312.29077 0 1480400 -312.29077 -312.29077 0.10206021 0.17788333 0.12379255 0.0045047556 -312.29077 0 1480500 -312.29077 -312.29077 0.085595973 0.54245494 -0.26287669 -0.022790335 -312.29077 0 1480600 -312.29077 -312.29077 0.017656481 0.018279196 0.034897279 -0.00020703353 -312.29077 0 1480700 -312.29077 -312.29077 -0.00047170523 -0.0001932737 -0.0045312402 0.0033093982 -312.29077 0 1480712 -312.29077 -312.29077 -4.6738498e-05 -0.00048302477 -0.00034435645 0.00068716572 -312.29077 0 Loop time of 13.6433 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.286363745 -312.29077471 -312.29077471 Force two-norm initial, final = 1.05082 3.06629e-06 Force max component initial, final = 0.975041 8.34982e-07 Final line search alpha, max atom move = 1 8.34982e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.3 | 12.3 | 12.3 | 0.0 | 90.16 Neigh | 0.53101 | 0.53101 | 0.53101 | 0.0 | 3.89 Comm | 0.1994 | 0.1994 | 0.1994 | 0.0 | 1.46 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.01 Other | | 0.6106 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 1480712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480712 -312.18971 -312.18971 159.02019 -212.72778 -22.024079 711.81241 -312.18971 0 1480800 -312.193 -312.193 4.7709574 -2.9033043 7.6656909 9.5504856 -312.193 0 1480900 -312.19302 -312.19302 -1.4856702 3.5075727 -5.6838751 -2.2807081 -312.19302 0 1481000 -312.19302 -312.19302 0.15361257 -0.0081800734 0.10254895 0.36646884 -312.19302 0 1481100 -312.19302 -312.19302 0.2084014 -0.12586386 0.2888315 0.46223656 -312.19302 0 1481200 -312.19302 -312.19302 0.00051588139 0.0006414791 -0.00027536749 0.0011815326 -312.19302 0 1481286 -312.19302 -312.19302 -0.00016135732 -0.00013107561 -7.7887031e-05 -0.00027510933 -312.19302 0 Loop time of 9.9689 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.189709338 -312.193024818 -312.193024818 Force two-norm initial, final = 0.933163 1.17259e-06 Force max component initial, final = 0.865349 3.34414e-07 Final line search alpha, max atom move = 1 3.34414e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6582 | 8.6582 | 8.6582 | 0.0 | 86.85 Neigh | 0.48511 | 0.48511 | 0.48511 | 0.0 | 4.87 Comm | 0.16747 | 0.16747 | 0.16747 | 0.0 | 1.68 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.01 Other | | 0.6564 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 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 : 1481286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481286 -312.10853 -312.10853 138.43643 -214.32353 -11.607258 641.24008 -312.10853 0 1481300 -312.11048 -312.11048 5.9373303 12.267759 5.3184644 0.22576769 -312.11048 0 1481400 -312.11093 -312.11093 2.4394009 5.3491799 -2.1553972 4.12442 -312.11093 0 1481500 -312.11093 -312.11093 -1.5094477 -2.2292481 -1.998874 -0.30022109 -312.11093 0 1481600 -312.11094 -312.11094 -0.5639289 -0.14861001 -0.51580856 -1.0273681 -312.11094 0 1481700 -312.11094 -312.11094 0.0039760993 0.028429614 -0.17041081 0.15390949 -312.11094 0 1481749 -312.11094 -312.11094 0.036350345 0.01980064 0.012613839 0.076636556 -312.11094 0 Loop time of 8.04483 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.108526334 -312.110935673 -312.110935673 Force two-norm initial, final = 0.845626 9.7889e-05 Force max component initial, final = 0.779774 9.31838e-05 Final line search alpha, max atom move = 1 9.31838e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0972 | 7.0972 | 7.0972 | 0.0 | 88.22 Neigh | 0.35083 | 0.35083 | 0.35083 | 0.0 | 4.36 Comm | 0.18091 | 0.18091 | 0.18091 | 0.0 | 2.25 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.4145 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481749 -312.04469 -312.04469 128.74397 -96.149935 -4.0548434 486.43669 -312.04469 0 1481800 -312.04611 -312.04611 3.7367815 19.67458 -8.9285607 0.46432537 -312.04611 0 1481900 -312.04615 -312.04615 -0.8145661 -1.6126804 -0.94082656 0.10980866 -312.04615 0 1482000 -312.04616 -312.04616 -0.87954337 -2.4767395 -3.2475291 3.0856385 -312.04616 0 1482100 -312.04616 -312.04616 0.2065919 0.30269253 0.11883342 0.19824974 -312.04616 0 1482200 -312.04616 -312.04616 0.047521443 0.10433355 -0.11406733 0.15229811 -312.04616 0 1482300 -312.04616 -312.04616 -0.0024026512 0.0045157248 -0.0027334865 -0.0089901919 -312.04616 0 1482400 -312.04616 -312.04616 -0.00025057607 -0.00067649913 2.4657636e-05 -9.9886707e-05 -312.04616 0 1482500 -312.04616 -312.04616 0.00055114289 -0.00015952582 0.00068261372 0.0011303408 -312.04616 0 1482600 -312.04616 -312.04616 9.1252904e-08 3.2614353e-07 -8.4815956e-08 3.2431139e-08 -312.04616 0 1482630 -312.04616 -312.04616 4.8389765e-09 2.4989597e-09 6.7256222e-09 5.2923477e-09 -312.04616 0 Loop time of 14.8268 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.044689289 -312.046156269 -312.046156269 Force two-norm initial, final = 0.622759 1.7891e-11 Force max component initial, final = 0.591664 8.18201e-12 Final line search alpha, max atom move = 1 8.18201e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.497 | 13.497 | 13.497 | 0.0 | 91.03 Neigh | 0.29273 | 0.29273 | 0.29273 | 0.0 | 1.97 Comm | 0.33604 | 0.33604 | 0.33604 | 0.0 | 2.27 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.038638 | 0.038638 | 0.038638 | 0.0 | 0.26 Other | | 0.6621 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 1482630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482630 -311.99985 -311.99985 88.929229 -77.922685 -5.4858203 350.19619 -311.99985 0 1482700 -312.00059 -312.00059 -0.68796316 1.0826737 8.1071861 -11.253749 -312.00059 0 1482800 -312.0006 -312.0006 0.34907939 0.096416522 0.051110899 0.89971076 -312.0006 0 1482900 -312.0006 -312.0006 0.8748869 0.48851362 0.12557525 2.0105718 -312.0006 0 1483000 -312.0006 -312.0006 0.70148887 0.77390399 1.8346783 -0.5041157 -312.0006 0 1483100 -312.0006 -312.0006 0.018666177 -0.068775737 -0.021724361 0.14649863 -312.0006 0 1483200 -312.0006 -312.0006 0.0034630137 0.0028758043 0.0023216052 0.0051916317 -312.0006 0 1483300 -312.0006 -312.0006 3.5689671e-05 3.76677e-05 2.3279097e-05 4.6122218e-05 -312.0006 0 1483400 -312.0006 -312.0006 -8.6315239e-07 -1.0132104e-06 -8.3712987e-07 -7.391169e-07 -312.0006 0 1483500 -312.0006 -312.0006 -7.6253594e-09 2.5900946e-09 -1.0117575e-08 -1.5348597e-08 -312.0006 0 1483600 -312.0006 -312.0006 5.2951536e-09 6.1421902e-09 4.0998527e-09 5.6434178e-09 -312.0006 0 1483661 -312.0006 -312.0006 -2.5046684e-09 -6.961882e-10 -2.737852e-09 -4.0799651e-09 -312.0006 0 Loop time of 17.1964 on 1 procs for 1031 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.999848694 -312.00060042 -312.00060042 Force two-norm initial, final = 0.449928 6.35276e-12 Force max component initial, final = 0.426042 4.96349e-12 Final line search alpha, max atom move = 1 4.96349e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.592 | 15.592 | 15.592 | 0.0 | 90.67 Neigh | 0.25177 | 0.25177 | 0.25177 | 0.0 | 1.46 Comm | 0.40741 | 0.40741 | 0.40741 | 0.0 | 2.37 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 0.01 Other | | 0.9423 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1483661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483661 -311.97465 -311.97465 21.546298 -84.996319 -0.89093306 150.52615 -311.97465 0 1483700 -311.97485 -311.97485 4.8027913 2.755629 14.80578 -3.153035 -311.97485 0 1483800 -311.97486 -311.97486 0.90880694 2.009943 0.75912132 -0.042643535 -311.97486 0 1483900 -311.97486 -311.97486 -0.38767275 -0.9773171 -0.64823618 0.46253503 -311.97486 0 1484000 -311.97486 -311.97486 0.064791908 0.098313229 0.14374286 -0.04768036 -311.97486 0 1484100 -311.97486 -311.97486 0.00010957249 0.00084029662 0.00066177449 -0.0011733536 -311.97486 0 1484200 -311.97486 -311.97486 1.5196862e-07 -6.2247611e-06 -6.930738e-07 7.3737407e-06 -311.97486 0 1484258 -311.97486 -311.97486 -6.8497445e-08 -1.1382654e-07 -2.1487557e-07 1.2320978e-07 -311.97486 0 Loop time of 10.0017 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.974651924 -311.974858025 -311.974858025 Force two-norm initial, final = 0.21881 3.44233e-10 Force max component initial, final = 0.183155 2.61458e-10 Final line search alpha, max atom move = 1 2.61458e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0384 | 9.0384 | 9.0384 | 0.0 | 90.37 Neigh | 0.14123 | 0.14123 | 0.14123 | 0.0 | 1.41 Comm | 0.28642 | 0.28642 | 0.28642 | 0.0 | 2.86 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.01 Other | | 0.534 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 1484258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484258 -311.96925 -311.96925 -59.30382 -122.09079 -23.188408 -32.632262 -311.96925 0 1484300 -311.96926 -311.96926 0.26989333 0.85854464 -0.1256887 0.076824033 -311.96926 0 1484400 -311.96926 -311.96926 0.86975764 0.43630193 0.6412294 1.5317416 -311.96926 0 1484500 -311.96926 -311.96926 0.06957039 0.0065207522 0.19978898 0.0024014373 -311.96926 0 1484600 -311.96926 -311.96926 0.08520737 -0.076694548 0.15848884 0.17382782 -311.96926 0 1484700 -311.96926 -311.96926 0.037119887 0.024677299 0.013095266 0.073587095 -311.96926 0 1484710 -311.96926 -311.96926 0.0016105405 0.0071562164 0.0097131362 -0.012037731 -311.96926 0 Loop time of 7.51375 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.969246367 -311.969264537 -311.969264537 Force two-norm initial, final = 0.156941 2.08049e-05 Force max component initial, final = 0.148562 1.46467e-05 Final line search alpha, max atom move = 1 1.46467e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.915 | 6.915 | 6.915 | 0.0 | 92.03 Neigh | 0.025605 | 0.025605 | 0.025605 | 0.0 | 0.34 Comm | 0.1349 | 0.1349 | 0.1349 | 0.0 | 1.80 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.02 Other | | 0.4369 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484710 -311.98441 -311.98441 -33.858353 14.667814 16.666094 -132.90897 -311.98441 0 1484800 -311.98451 -311.98451 -3.8477322 -4.6929742 -4.9754235 -1.8747989 -311.98451 0 1484900 -311.98451 -311.98451 -1.3619978 -1.5518574 -1.7644281 -0.76970797 -311.98451 0 1485000 -311.98451 -311.98451 0.7749978 1.6788932 0.82835803 -0.18225782 -311.98451 0 1485100 -311.98451 -311.98451 -0.28055718 -0.45841376 -0.16111653 -0.22214124 -311.98451 0 1485200 -311.98451 -311.98451 -0.01983767 0.021885347 -0.0064120061 -0.074986349 -311.98451 0 1485300 -311.98451 -311.98451 -0.0068326653 -0.011359583 -0.0045820318 -0.0045563812 -311.98451 0 1485400 -311.98451 -311.98451 -0.00057253201 -0.0010087366 -0.00075800641 4.9146955e-05 -311.98451 0 1485486 -311.98451 -311.98451 -6.7424827e-06 1.1215859e-06 5.4812192e-07 -2.1897156e-05 -311.98451 0 Loop time of 12.9728 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.984411313 -311.984510527 -311.984510527 Force two-norm initial, final = 0.168304 2.75846e-08 Force max component initial, final = 0.161713 2.6643e-08 Final line search alpha, max atom move = 1 2.6643e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.917 | 11.917 | 11.917 | 0.0 | 91.86 Neigh | 0.14064 | 0.14064 | 0.14064 | 0.0 | 1.08 Comm | 0.25165 | 0.25165 | 0.25165 | 0.0 | 1.94 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 0.01 Other | | 0.661 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 1485486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485486 -312.01957 -312.01957 -73.984292 25.865079 3.4994751 -251.31743 -312.01957 0 1485500 -312.0199 -312.0199 18.180168 38.128441 -33.776554 50.188617 -312.0199 0 1485600 -312.01999 -312.01999 -2.9392121 -1.7582384 -2.3105515 -4.7488463 -312.01999 0 1485700 -312.02 -312.02 0.62141409 -0.72167073 1.3748713 1.2110417 -312.02 0 1485800 -312.02 -312.02 0.15733606 -0.86576617 0.4034767 0.93429764 -312.02 0 1485900 -312.02 -312.02 0.39045283 0.79019415 0.92055426 -0.53938992 -312.02 0 1486000 -312.02 -312.02 0.013456887 0.023042869 0.031588808 -0.014261018 -312.02 0 1486100 -312.02 -312.02 0.0012351322 0.0043890605 0.0034307045 -0.0041143684 -312.02 0 1486200 -312.02 -312.02 -1.8170606e-06 0.0004671671 0.00075848152 -0.0012310998 -312.02 0 1486285 -312.02 -312.02 -2.1543048e-07 -3.0947828e-07 -7.9563813e-08 -2.5724934e-07 -312.02 0 Loop time of 13.3998 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.019568389 -312.019997696 -312.019997696 Force two-norm initial, final = 0.318696 7.37353e-10 Force max component initial, final = 0.305766 3.76477e-10 Final line search alpha, max atom move = 1 3.76477e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.162 | 12.162 | 12.162 | 0.0 | 90.76 Neigh | 0.17186 | 0.17186 | 0.17186 | 0.0 | 1.28 Comm | 0.26142 | 0.26142 | 0.26142 | 0.0 | 1.95 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0019424 | 0.0019424 | 0.0019424 | 0.0 | 0.01 Other | | 0.8026 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486285 -312.07383 -312.07383 -58.468124 122.85849 67.836894 -366.09976 -312.07383 0 1486300 -312.07457 -312.07457 61.812948 14.617552 137.25881 33.56248 -312.07457 0 1486400 -312.07475 -312.07475 -20.878412 -28.346346 -27.173825 -7.1150648 -312.07475 0 1486500 -312.07475 -312.07475 0.45081457 0.66948901 -0.36631256 1.0492673 -312.07475 0 1486600 -312.07475 -312.07475 0.37481762 0.31060315 0.57606435 0.23778535 -312.07475 0 1486700 -312.07475 -312.07475 -0.010141984 -0.0098447139 -0.039612095 0.019030857 -312.07475 0 1486784 -312.07475 -312.07475 -0.00013872032 -0.0010392481 -0.00081053534 0.0014336225 -312.07475 0 Loop time of 8.43999 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.073829673 -312.074754723 -312.074754723 Force two-norm initial, final = 0.492514 4.02935e-06 Force max component initial, final = 0.445361 1.74414e-06 Final line search alpha, max atom move = 1 1.74414e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5612 | 7.5612 | 7.5612 | 0.0 | 89.59 Neigh | 0.24893 | 0.24893 | 0.24893 | 0.0 | 2.95 Comm | 0.18857 | 0.18857 | 0.18857 | 0.0 | 2.23 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.01 Other | | 0.4399 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486784 -312.14658 -312.14658 -82.415157 183.12697 31.005869 -461.37831 -312.14658 0 1486800 -312.14784 -312.14784 -103.02546 -150.45461 -56.0013 -102.62046 -312.14784 0 1486900 -312.14814 -312.14814 -21.385601 8.2086632 -45.149238 -27.216228 -312.14814 0 1487000 -312.14816 -312.14816 0.68700168 -1.5958609 0.68327726 2.9735887 -312.14816 0 1487100 -312.14816 -312.14816 0.30120541 0.55987341 0.66771358 -0.32397075 -312.14816 0 1487200 -312.14816 -312.14816 0.14770002 0.25396349 0.23443587 -0.045299301 -312.14816 0 1487300 -312.14816 -312.14816 0.03894489 0.010686675 0.050995822 0.055152172 -312.14816 0 1487327 -312.14816 -312.14816 -0.010016268 0.00058634033 -0.0063398095 -0.024295335 -312.14816 0 Loop time of 9.53643 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.146577623 -312.14815632 -312.14815632 Force two-norm initial, final = 0.626445 4.30744e-05 Force max component initial, final = 0.561203 2.95545e-05 Final line search alpha, max atom move = 1 2.95545e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2465 | 8.2465 | 8.2465 | 0.0 | 86.47 Neigh | 0.5234 | 0.5234 | 0.5234 | 0.0 | 5.49 Comm | 0.2809 | 0.2809 | 0.2809 | 0.0 | 2.95 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.01 Other | | 0.484 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 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 : 1487327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487327 -312.23537 -312.23537 -115.43232 252.88852 32.021864 -631.20736 -312.23537 0 1487400 -312.23812 -312.23812 -86.375682 -54.452055 -111.22552 -93.449474 -312.23812 0 1487500 -312.23829 -312.23829 1.2266138 0.43422934 3.1604549 0.085157258 -312.23829 0 1487600 -312.23829 -312.23829 -3.6329782 -3.6835582 -2.1110471 -5.1043294 -312.23829 0 1487700 -312.23829 -312.23829 -0.21605599 -0.081086675 -0.034577389 -0.5325039 -312.23829 0 1487800 -312.2383 -312.2383 0.1004691 0.064778865 0.058359794 0.17826863 -312.2383 0 1487900 -312.2383 -312.2383 -0.0074386843 0.0062623071 0.010814684 -0.039393044 -312.2383 0 1488000 -312.2383 -312.2383 -9.0493669e-05 -0.00025690373 -0.00028777111 0.00027319383 -312.2383 0 1488100 -312.2383 -312.2383 3.316255e-09 -1.7033622e-08 -2.0819455e-08 4.7801842e-08 -312.2383 0 1488200 -312.2383 -312.2383 -6.4836576e-09 4.8676733e-08 -4.0258358e-08 -2.7869348e-08 -312.2383 0 1488278 -312.2383 -312.2383 -1.5841117e-09 -1.4465273e-09 -3.4427329e-09 1.3692511e-10 -312.2383 0 Loop time of 16.2708 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.235373293 -312.238295022 -312.238295022 Force two-norm initial, final = 0.852012 7.12143e-12 Force max component initial, final = 0.767656 4.18617e-12 Final line search alpha, max atom move = 1 4.18617e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.42 | 14.42 | 14.42 | 0.0 | 88.62 Neigh | 0.66254 | 0.66254 | 0.66254 | 0.0 | 4.07 Comm | 0.27513 | 0.27513 | 0.27513 | 0.0 | 1.69 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 0.01 Other | | 0.9105 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1488278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488278 -312.33913 -312.33913 -159.15491 253.84385 20.383746 -751.69232 -312.33913 0 1488300 -312.34238 -312.34238 31.893542 163.38335 -51.267745 -16.434976 -312.34238 0 1488400 -312.34309 -312.34309 2.9950618 4.478286 2.3741058 2.1327936 -312.34309 0 1488500 -312.34311 -312.34311 -0.58800139 -1.9091993 -7.5826526 7.7278477 -312.34311 0 1488600 -312.34311 -312.34311 -0.81055273 -0.81024619 -0.93990076 -0.68151123 -312.34311 0 1488700 -312.34311 -312.34311 -0.224565 -0.3152564 -0.45387543 0.095436837 -312.34311 0 1488800 -312.34311 -312.34311 0.01525008 0.0308626 0.065686412 -0.050798772 -312.34311 0 1488900 -312.34311 -312.34311 0.0066149342 0.00088262542 -0.0042369748 0.023199152 -312.34311 0 1489000 -312.34311 -312.34311 -0.00019014375 -0.0024848931 0.0037148982 -0.0018004364 -312.34311 0 1489003 -312.34311 -312.34311 -0.0012098704 -0.0013183292 -0.0011035797 -0.0012077022 -312.34311 0 Loop time of 12.3948 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.339127075 -312.343107055 -312.343107055 Force two-norm initial, final = 0.992998 6.18203e-06 Force max component initial, final = 0.913941 1.602e-06 Final line search alpha, max atom move = 1 1.602e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 89.50 Neigh | 0.4306 | 0.4306 | 0.4306 | 0.0 | 3.47 Comm | 0.21987 | 0.21987 | 0.21987 | 0.0 | 1.77 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.01 Other | | 0.6484 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1489003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489003 -312.45429 -312.45429 -144.18638 270.59967 41.821796 -744.9806 -312.45429 0 1489100 -312.45838 -312.45838 6.3557987 6.6470882 1.6368011 10.783507 -312.45838 0 1489200 -312.45842 -312.45842 0.086812445 1.0027398 -0.31621346 -0.42608899 -312.45842 0 1489300 -312.45842 -312.45842 -0.99131186 -0.12802106 -2.8488943 0.0029798145 -312.45842 0 1489400 -312.45842 -312.45842 -0.015836839 0.045696464 -0.03281768 -0.0603893 -312.45842 0 1489500 -312.45842 -312.45842 -0.0023950934 -0.0086303343 -0.0057877332 0.0072327874 -312.45842 0 1489600 -312.45842 -312.45842 5.6636674e-05 -4.142317e-05 0.00011513086 9.620233e-05 -312.45842 0 1489700 -312.45842 -312.45842 8.0804547e-08 7.1862987e-07 7.7765933e-07 -1.2538756e-06 -312.45842 0 1489800 -312.45842 -312.45842 -6.6861154e-08 -1.5111578e-07 -1.0158677e-08 -3.9309008e-08 -312.45842 0 1489900 -312.45842 -312.45842 3.2682106e-09 6.6069685e-09 4.5282655e-09 -1.3306022e-09 -312.45842 0 1489931 -312.45842 -312.45842 -3.7494621e-09 -4.562781e-09 -3.2102022e-09 -3.4754032e-09 -312.45842 0 Loop time of 15.6469 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.454286102 -312.458421855 -312.458421855 Force two-norm initial, final = 0.997516 8.22534e-12 Force max component initial, final = 0.905479 5.54307e-12 Final line search alpha, max atom move = 1 5.54307e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.237 | 14.237 | 14.237 | 0.0 | 90.99 Neigh | 0.28818 | 0.28818 | 0.28818 | 0.0 | 1.84 Comm | 0.27056 | 0.27056 | 0.27056 | 0.0 | 1.73 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0022891 | 0.0022891 | 0.0022891 | 0.0 | 0.01 Other | | 0.8481 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 69 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 : 1489931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489931 -312.57512 -312.57512 -176.32558 243.19405 9.7192459 -781.89004 -312.57512 0 1490000 -312.57961 -312.57961 20.624978 28.019458 13.233445 20.622031 -312.57961 0 1490100 -312.57982 -312.57982 0.018015411 -1.0378993 0.27289261 0.81905297 -312.57982 0 1490200 -312.57982 -312.57982 0.013859177 -0.018835396 0.051974481 0.0084384453 -312.57982 0 1490300 -312.57982 -312.57982 0.00075778139 -0.0037919606 0.0063646987 -0.00029939389 -312.57982 0 1490400 -312.57982 -312.57982 5.046299e-06 1.838831e-05 5.1452236e-05 -5.4701649e-05 -312.57982 0 1490500 -312.57982 -312.57982 9.6706282e-07 4.6715819e-06 -3.3380334e-06 1.56764e-06 -312.57982 0 1490508 -312.57982 -312.57982 5.1655845e-08 -5.0912129e-08 -2.8593342e-08 2.3447301e-07 -312.57982 0 Loop time of 9.94622 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.575119677 -312.57981813 -312.57981813 Force two-norm initial, final = 1.0309 6.3131e-10 Force max component initial, final = 0.950099 2.84961e-10 Final line search alpha, max atom move = 1 2.84961e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7401 | 8.7401 | 8.7401 | 0.0 | 87.87 Neigh | 0.35959 | 0.35959 | 0.35959 | 0.0 | 3.62 Comm | 0.19576 | 0.19576 | 0.19576 | 0.0 | 1.97 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 0.01 Other | | 0.6491 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 76 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 : 1490508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490508 -312.69711 -312.69711 -148.26534 243.09563 79.941838 -767.8335 -312.69711 0 1490600 -312.70171 -312.70171 -18.535531 6.2119948 -20.089637 -41.728951 -312.70171 0 1490700 -312.70179 -312.70179 -1.1470364 -4.9917655 1.2681473 0.28250918 -312.70179 0 1490800 -312.7018 -312.7018 0.26016058 0.55647522 0.29075833 -0.066751804 -312.7018 0 1490900 -312.7018 -312.7018 -0.31039565 -0.34726518 0.034586236 -0.61850802 -312.7018 0 1491000 -312.7018 -312.7018 -0.00018767393 -0.0017432614 -0.00044458679 0.0016248264 -312.7018 0 1491029 -312.7018 -312.7018 0.00062203659 0.00049179412 -0.0020893496 0.0034636653 -312.7018 0 Loop time of 9.04939 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.697109871 -312.701795775 -312.701795775 Force two-norm initial, final = 1.01907 5.00906e-06 Force max component initial, final = 0.932745 4.2085e-06 Final line search alpha, max atom move = 1 4.2085e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8585 | 7.8585 | 7.8585 | 0.0 | 86.84 Neigh | 0.2712 | 0.2712 | 0.2712 | 0.0 | 3.00 Comm | 0.20911 | 0.20911 | 0.20911 | 0.0 | 2.31 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.7091 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 1491029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491029 -312.8133 -312.8133 -138.7052 199.19922 107.14146 -722.45628 -312.8133 0 1491100 -312.81759 -312.81759 4.6756367 -2.8136011 10.911598 5.9289135 -312.81759 0 1491200 -312.81768 -312.81768 -0.29742832 1.0503953 -0.54807416 -1.3946061 -312.81768 0 1491300 -312.81768 -312.81768 -0.20771998 -0.17271399 -0.23470565 -0.21574032 -312.81768 0 1491400 -312.81768 -312.81768 0.0041493647 0.16947336 -0.10170566 -0.055319606 -312.81768 0 1491500 -312.81768 -312.81768 0.00015764947 0.00030144278 -4.8163616e-05 0.00021966924 -312.81768 0 1491514 -312.81768 -312.81768 3.691225e-05 0.00029201456 0.00019348542 -0.00037476322 -312.81768 0 Loop time of 8.50178 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.813300574 -312.817679145 -312.817679145 Force two-norm initial, final = 0.954327 6.8082e-07 Force max component initial, final = 0.877405 4.55234e-07 Final line search alpha, max atom move = 1 4.55234e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4877 | 7.4877 | 7.4877 | 0.0 | 88.07 Neigh | 0.40801 | 0.40801 | 0.40801 | 0.0 | 4.80 Comm | 0.21139 | 0.21139 | 0.21139 | 0.0 | 2.49 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.01 Other | | 0.3933 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491514 -312.91798 -312.91798 -163.77355 117.13556 134.28429 -742.7405 -312.91798 0 1491600 -312.9219 -312.9219 7.3801978 8.4764919 10.944516 2.7195851 -312.9219 0 1491700 -312.92198 -312.92198 3.5427233 3.9573264 -0.78791448 7.4587578 -312.92198 0 1491800 -312.92198 -312.92198 1.3840523 1.7024573 1.4363951 1.0133045 -312.92198 0 1491900 -312.92198 -312.92198 0.11791382 -0.11108298 0.08331783 0.3815066 -312.92198 0 1492000 -312.92198 -312.92198 0.010369275 -0.025846455 0.076039881 -0.019085601 -312.92198 0 1492100 -312.92198 -312.92198 0.0030712718 0.011896545 -0.0076137566 0.0049310274 -312.92198 0 1492147 -312.92198 -312.92198 -0.00010721508 -0.00080970581 0.0012878924 -0.00079983186 -312.92198 0 Loop time of 11.1089 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.917981606 -312.921984298 -312.921984298 Force two-norm initial, final = 0.956419 2.19115e-06 Force max component initial, final = 0.901805 1.56318e-06 Final line search alpha, max atom move = 1 1.56318e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7718 | 9.7718 | 9.7718 | 0.0 | 87.96 Neigh | 0.53251 | 0.53251 | 0.53251 | 0.0 | 4.79 Comm | 0.23359 | 0.23359 | 0.23359 | 0.0 | 2.10 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 0.01 Other | | 0.5691 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1492147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492147 -313.00592 -313.00592 -129.87722 -1.6995841 147.01028 -534.94235 -313.00592 0 1492200 -313.0086 -313.0086 -26.403344 -15.336486 -22.327386 -41.546162 -313.0086 0 1492300 -313.0088 -313.0088 4.3459515 0.32888254 10.194292 2.5146801 -313.0088 0 1492400 -313.0088 -313.0088 -0.38127164 -1.6700088 1.0887775 -0.56258356 -313.0088 0 1492500 -313.0088 -313.0088 -0.54149903 -2.5290741 1.9913771 -1.0868001 -313.0088 0 1492600 -313.0088 -313.0088 -0.29733575 0.12557085 -0.26558711 -0.75199099 -313.0088 0 1492700 -313.0088 -313.0088 0.00014263633 6.1652848e-05 -0.0014498853 0.0018161415 -313.0088 0 1492773 -313.0088 -313.0088 -4.4309396e-05 -0.00024286753 -0.00090149605 0.0010114354 -313.0088 0 Loop time of 11.0006 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.00591697 -313.008802552 -313.008802552 Force two-norm initial, final = 0.700601 1.92077e-06 Force max component initial, final = 0.649321 1.2279e-06 Final line search alpha, max atom move = 1 1.2279e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6405 | 9.6405 | 9.6405 | 0.0 | 87.64 Neigh | 0.37027 | 0.37027 | 0.37027 | 0.0 | 3.37 Comm | 0.1968 | 0.1968 | 0.1968 | 0.0 | 1.79 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.20 Other | | 0.7709 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1492773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492773 -313.07043 -313.07043 -75.160783 -41.176839 235.25389 -419.5594 -313.07043 0 1492800 -313.07183 -313.07183 -10.338279 -4.7656915 -1.2741873 -24.974958 -313.07183 0 1492900 -313.07215 -313.07215 16.601428 30.136848 8.117147 11.550288 -313.07215 0 1493000 -313.07216 -313.07216 0.62789203 1.1963044 1.647894 -0.96052226 -313.07216 0 1493100 -313.07216 -313.07216 0.16973054 0.14949489 0.21062898 0.14906774 -313.07216 0 1493200 -313.07216 -313.07216 -0.00063675316 0.0036940956 -0.029599405 0.02399505 -313.07216 0 1493256 -313.07216 -313.07216 -0.00061004114 -0.010113751 0.0018883739 0.0063952541 -313.07216 0 Loop time of 8.60603 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.070426692 -313.072162392 -313.072162392 Force two-norm initial, final = 0.602593 1.48984e-05 Force max component initial, final = 0.509115 1.22699e-05 Final line search alpha, max atom move = 1 1.22699e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7895 | 7.7895 | 7.7895 | 0.0 | 90.51 Neigh | 0.30211 | 0.30211 | 0.30211 | 0.0 | 3.51 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 1.29 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.4019 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1493256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493256 -313.10734 -313.10734 -15.543882 -126.76321 269.0004 -188.86884 -313.10734 0 1493300 -313.10775 -313.10775 -3.2140554 -4.2655442 -0.57938125 -4.7972409 -313.10775 0 1493400 -313.10777 -313.10777 0.8267747 1.770861 -0.30515644 1.0146195 -313.10777 0 1493500 -313.10777 -313.10777 -2.5031608 -4.4555779 -0.7784628 -2.2754417 -313.10777 0 1493600 -313.10777 -313.10777 0.052063269 0.074276264 0.23637998 -0.15446643 -313.10777 0 1493698 -313.10777 -313.10777 0.01335343 0.012462463 0.011763898 0.015833928 -313.10777 0 Loop time of 7.68911 on 1 procs for 442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.107335181 -313.107770167 -313.107770167 Force two-norm initial, final = 0.434702 3.96851e-05 Force max component initial, final = 0.326348 1.92116e-05 Final line search alpha, max atom move = 1 1.92116e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7467 | 6.7467 | 6.7467 | 0.0 | 87.74 Neigh | 0.31311 | 0.31311 | 0.31311 | 0.0 | 4.07 Comm | 0.16429 | 0.16429 | 0.16429 | 0.0 | 2.14 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.017366 | 0.017366 | 0.017366 | 0.0 | 0.23 Other | | 0.4475 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1493698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493698 -313.11539 -313.11539 -22.078731 -228.49164 283.06472 -120.80927 -313.11539 0 1493700 -313.11548 -313.11548 -10.038374 -4.4640385 -28.019984 2.3689 -313.11548 0 1493800 -313.11556 -313.11556 -0.31590082 -2.4269635 3.3309395 -1.8516785 -313.11556 0 1493900 -313.11557 -313.11557 0.014450161 0.98595465 -1.1343869 0.1917827 -313.11557 0 1494000 -313.11557 -313.11557 0.99638463 0.19281012 0.88897093 1.9073729 -313.11557 0 1494100 -313.11557 -313.11557 -0.11990632 -0.1898408 0.41436857 -0.58424672 -313.11557 0 1494200 -313.11557 -313.11557 -0.0014114388 0.00020908553 -0.004072568 -0.00037083401 -313.11557 0 1494300 -313.11557 -313.11557 -0.0036952192 -0.0068763693 -0.0035316886 -0.00067759975 -313.11557 0 1494400 -313.11557 -313.11557 -0.00012537393 -0.00011402379 -0.00012802539 -0.0001340726 -313.11557 0 1494500 -313.11557 -313.11557 1.8359265e-08 -3.922917e-08 -3.3596616e-08 1.2790358e-07 -313.11557 0 1494600 -313.11557 -313.11557 4.2615372e-09 1.1914717e-08 1.2904129e-09 -4.2051836e-10 -313.11557 0 1494683 -313.11557 -313.11557 5.4311543e-10 -1.3176687e-09 1.1589975e-09 1.7880175e-09 -313.11557 0 Loop time of 16.4565 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 = -313.115391269 -313.115567816 -313.115567816 Force two-norm initial, final = 0.465826 3.33594e-12 Force max component initial, final = 0.343402 2.16926e-12 Final line search alpha, max atom move = 1 2.16926e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.902 | 14.902 | 14.902 | 0.0 | 90.56 Neigh | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.84 Comm | 0.36066 | 0.36066 | 0.36066 | 0.0 | 2.19 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.01 Other | | 1.052 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494683 -313.09764 -313.09764 -17.001417 -340.37719 219.93977 69.433168 -313.09764 0 1494700 -313.0978 -313.0978 1.2808657 0.25767064 1.4904268 2.0944998 -313.0978 0 1494800 -313.0978 -313.0978 -0.10393185 -0.83093724 -0.093753789 0.61289547 -313.0978 0 1494900 -313.0978 -313.0978 -0.11299042 -0.17771584 -0.063021469 -0.098233961 -313.0978 0 1495000 -313.0978 -313.0978 -0.099392241 -0.069959521 -0.23298075 0.0047635426 -313.0978 0 1495100 -313.0978 -313.0978 -0.008426723 -0.0086782003 -0.0078609462 -0.0087410224 -313.0978 0 1495200 -313.0978 -313.0978 -6.6772273e-05 -2.6028578e-05 -8.9987846e-05 -8.4300394e-05 -313.0978 0 1495300 -313.0978 -313.0978 -6.9721352e-08 2.5922897e-07 -2.6244809e-07 -2.0594494e-07 -313.0978 0 1495400 -313.0978 -313.0978 2.6468562e-08 3.0339533e-08 3.4321483e-08 1.4744669e-08 -313.0978 0 1495422 -313.0978 -313.0978 7.8851066e-09 8.6762403e-09 4.3013083e-09 1.0677771e-08 -313.0978 0 Loop time of 12.3903 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.097640694 -313.09780265 -313.09780265 Force two-norm initial, final = 0.499954 5.36749e-11 Force max component initial, final = 0.412919 1.29524e-11 Final line search alpha, max atom move = 1 1.29524e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 91.39 Neigh | 0.09871 | 0.09871 | 0.09871 | 0.0 | 0.80 Comm | 0.19637 | 0.19637 | 0.19637 | 0.0 | 1.58 Output | 0.020621 | 0.020621 | 0.020621 | 0.0 | 0.17 Modify | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 0.01 Other | | 0.7488 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495422 -313.06067 -313.06067 46.548747 -312.5269 228.20829 223.96485 -313.06067 0 1495500 -313.06123 -313.06123 -18.262146 -1.0641907 -21.981662 -31.740586 -313.06123 0 1495600 -313.06124 -313.06124 0.69864143 0.4933974 -1.2442069 2.8467338 -313.06124 0 1495700 -313.06124 -313.06124 -0.073189737 -0.10872807 0.15407084 -0.26491198 -313.06124 0 1495800 -313.06124 -313.06124 0.32874488 -0.35872352 0.56386366 0.7810945 -313.06124 0 1495900 -313.06124 -313.06124 -0.08665774 -0.16055945 -0.13828943 0.038875655 -313.06124 0 1496000 -313.06124 -313.06124 -0.07232026 -0.11385993 -0.1036596 0.00055874702 -313.06124 0 1496100 -313.06124 -313.06124 -0.0051073246 -0.052215375 -0.060430457 0.097323858 -313.06124 0 1496200 -313.06124 -313.06124 0.013759878 0.033524325 0.012721491 -0.0049661814 -313.06124 0 1496213 -313.06124 -313.06124 -0.013596009 -0.0099909499 -0.0062086967 -0.024588381 -313.06124 0 Loop time of 13.4158 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 = -313.060667713 -313.061237502 -313.061237502 Force two-norm initial, final = 0.548569 3.84076e-05 Force max component initial, final = 0.379125 2.98262e-05 Final line search alpha, max atom move = 1 2.98262e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.096 | 12.096 | 12.096 | 0.0 | 90.16 Neigh | 0.16511 | 0.16511 | 0.16511 | 0.0 | 1.23 Comm | 0.27026 | 0.27026 | 0.27026 | 0.0 | 2.01 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 0.01 Other | | 0.8827 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 49 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 : 1496213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496213 -313.10369 -313.10369 -106.16266 -62.394267 65.89821 -321.99191 -313.10369 0 1496300 -313.10442 -313.10442 4.6901663 10.701999 -5.005673 8.3741729 -313.10442 0 1496400 -313.10444 -313.10444 0.34301361 -0.72681123 1.9252408 -0.16938869 -313.10444 0 1496500 -313.10444 -313.10444 0.025634372 0.0028261884 0.0030644665 0.071012461 -313.10444 0 1496600 -313.10444 -313.10444 -0.11027167 -0.064429083 -0.14280401 -0.12358193 -313.10444 0 1496700 -313.10444 -313.10444 -4.1219978e-06 -5.3451863e-05 1.3777725e-05 2.7308145e-05 -313.10444 0 1496800 -313.10444 -313.10444 -4.3091605e-07 -3.0253617e-06 1.0629462e-07 1.6263189e-06 -313.10444 0 1496846 -313.10444 -313.10444 -3.7281294e-08 2.0993421e-07 -5.6547977e-07 2.4370168e-07 -313.10444 0 Loop time of 10.9184 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.103692254 -313.104438923 -313.104438923 Force two-norm initial, final = 0.417907 7.92256e-10 Force max component initial, final = 0.390646 6.8588e-10 Final line search alpha, max atom move = 1 6.8588e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5889 | 9.5889 | 9.5889 | 0.0 | 87.82 Neigh | 0.35828 | 0.35828 | 0.35828 | 0.0 | 3.28 Comm | 0.34436 | 0.34436 | 0.34436 | 0.0 | 3.15 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.01 Other | | 0.6252 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1496846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496846 -313.06182 -313.06182 65.853127 -299.81196 231.80157 265.56977 -313.06182 0 1496900 -313.06245 -313.06245 -2.0642757 12.24621 -21.608228 3.1691908 -313.06245 0 1497000 -313.06248 -313.06248 1.760797 1.5544046 2.5122441 1.2157424 -313.06248 0 1497100 -313.06248 -313.06248 -0.35655258 -0.30009898 0.04970814 -0.8192669 -313.06248 0 1497200 -313.06248 -313.06248 -0.038614693 -0.036085268 -0.037418994 -0.042339818 -313.06248 0 1497300 -313.06248 -313.06248 0.0011066989 0.00010536229 0.0011547595 0.0020599749 -313.06248 0 1497396 -313.06248 -313.06248 3.3489567e-05 -0.00038901282 -0.0001344634 0.00062394492 -313.06248 0 Loop time of 9.46225 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.061816569 -313.06247664 -313.06247664 Force two-norm initial, final = 0.569385 1.06336e-06 Force max component initial, final = 0.363684 7.56809e-07 Final line search alpha, max atom move = 1 7.56809e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3994 | 8.3994 | 8.3994 | 0.0 | 88.77 Neigh | 0.30541 | 0.30541 | 0.30541 | 0.0 | 3.23 Comm | 0.24585 | 0.24585 | 0.24585 | 0.0 | 2.60 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.01 Other | | 0.51 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1497396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497396 -313.01359 -313.01359 126.74336 -259.71148 207.8691 432.07248 -313.01359 0 1497400 -313.01394 -313.01394 -350.03643 -499.48213 -398.8306 -151.79656 -313.01394 0 1497500 -313.01477 -313.01477 2.9449393 9.9054801 -0.96116664 -0.10949557 -313.01477 0 1497600 -313.01478 -313.01478 -1.49511 -1.8456732 -2.3927234 -0.24693335 -313.01478 0 1497700 -313.01478 -313.01478 0.17702087 0.25930961 0.181718 0.090034995 -313.01478 0 1497800 -313.01478 -313.01478 0.47057951 0.22286467 0.46255321 0.72632065 -313.01478 0 1497900 -313.01478 -313.01478 -0.00034705237 0.00049030311 0.00087205558 -0.0024035158 -313.01478 0 1497976 -313.01478 -313.01478 0.00010904948 -1.7324998e-05 5.5504682e-05 0.00028896875 -313.01478 0 Loop time of 10.0569 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.013592526 -313.014780159 -313.014780159 Force two-norm initial, final = 0.671824 4.50497e-07 Force max component initial, final = 0.524168 3.50536e-07 Final line search alpha, max atom move = 1 3.50536e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9538 | 8.9538 | 8.9538 | 0.0 | 89.03 Neigh | 0.36712 | 0.36712 | 0.36712 | 0.0 | 3.65 Comm | 0.19946 | 0.19946 | 0.19946 | 0.0 | 1.98 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.22 Other | | 0.5146 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 1497976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497976 -312.96647 -312.96647 98.552794 -263.59807 177.48293 381.77353 -312.96647 0 1498000 -312.96734 -312.96734 -0.64416997 4.3265343 -7.1394232 0.88037905 -312.96734 0 1498100 -312.96748 -312.96748 -0.41637839 -1.5988083 -1.5247723 1.8744454 -312.96748 0 1498200 -312.96748 -312.96748 0.93050714 0.98664807 0.83860928 0.96626406 -312.96748 0 1498300 -312.96748 -312.96748 -0.057750463 -0.046159101 0.017577867 -0.14467015 -312.96748 0 1498400 -312.96748 -312.96748 0.0023004647 -0.0046583272 -0.0016428893 0.01320261 -312.96748 0 1498459 -312.96748 -312.96748 -0.00011625612 -0.00045708588 -0.00064692096 0.00075523847 -312.96748 0 Loop time of 8.3245 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.966473541 -312.967484072 -312.967484072 Force two-norm initial, final = 0.613607 2.82626e-06 Force max component initial, final = 0.463244 9.16313e-07 Final line search alpha, max atom move = 1 9.16313e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1685 | 7.1685 | 7.1685 | 0.0 | 86.11 Neigh | 0.30385 | 0.30385 | 0.30385 | 0.0 | 3.65 Comm | 0.27814 | 0.27814 | 0.27814 | 0.0 | 3.34 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 0.5727 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1498459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498459 -312.92536 -312.92536 103.35622 -271.88101 178.80249 403.14717 -312.92536 0 1498500 -312.9264 -312.9264 -8.194754 -3.5984008 -15.23599 -5.7498707 -312.9264 0 1498600 -312.92648 -312.92648 -1.065284 -4.9214784 -3.045932 4.7715583 -312.92648 0 1498700 -312.92648 -312.92648 -0.9396362 -1.920541 0.55380505 -1.4521726 -312.92648 0 1498800 -312.92648 -312.92648 -0.49463823 -0.017612005 -0.82596845 -0.64033422 -312.92648 0 1498900 -312.92649 -312.92649 0.65978736 0.49756415 0.94976733 0.53203059 -312.92649 0 1499000 -312.92649 -312.92649 0.062172731 0.11945393 0.13294634 -0.065882067 -312.92649 0 1499100 -312.92649 -312.92649 -0.0022304862 0.0058007561 -0.0058120681 -0.0066801467 -312.92649 0 1499200 -312.92649 -312.92649 -0.0013051864 -0.00051795006 -0.00092846405 -0.002469145 -312.92649 0 1499289 -312.92649 -312.92649 7.006699e-07 -2.7285723e-06 4.4917435e-06 3.3883848e-07 -312.92649 0 Loop time of 14.1598 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.925364598 -312.926485098 -312.926485098 Force two-norm initial, final = 0.637285 1.81515e-08 Force max component initial, final = 0.489246 5.45124e-09 Final line search alpha, max atom move = 1 5.45124e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.727 | 12.727 | 12.727 | 0.0 | 89.88 Neigh | 0.38411 | 0.38411 | 0.38411 | 0.0 | 2.71 Comm | 0.38795 | 0.38795 | 0.38795 | 0.0 | 2.74 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.02229 | 0.02229 | 0.02229 | 0.0 | 0.16 Other | | 0.6384 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1499289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499289 -312.89356 -312.89356 65.241268 -254.73399 134.7656 315.6922 -312.89356 0 1499300 -312.89403 -312.89403 2.0693467 43.969465 -1.8652057 -35.896219 -312.89403 0 1499400 -312.89429 -312.89429 0.30115519 -6.0144239 10.728834 -3.8109447 -312.89429 0 1499500 -312.89431 -312.89431 -0.69871496 2.1541825 -2.9798433 -1.2704841 -312.89431 0 1499600 -312.89431 -312.89431 1.5606813 1.2730757 1.116169 2.2927993 -312.89431 0 1499700 -312.89432 -312.89432 -0.043024819 -0.047849731 -0.0094466067 -0.071778119 -312.89432 0 1499800 -312.89432 -312.89432 -0.015429942 -0.0086450411 -0.020601491 -0.017043294 -312.89432 0 1499900 -312.89432 -312.89432 -0.0026713866 -0.013238625 0.0029011064 0.0023233588 -312.89432 0 1500000 -312.89432 -312.89432 -3.4755886e-06 -3.9161961e-06 -4.305419e-06 -2.2051508e-06 -312.89432 0 1500004 -312.89432 -312.89432 -1.9828962e-06 -0.0007489573 0.00095171357 -0.00020870496 -312.89432 0 Loop time of 12.3357 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.893557442 -312.894315295 -312.894315295 Force two-norm initial, final = 0.525159 1.49743e-06 Force max component initial, final = 0.383182 1.15519e-06 Final line search alpha, max atom move = 1 1.15519e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 88.42 Neigh | 0.59697 | 0.59697 | 0.59697 | 0.0 | 4.84 Comm | 0.25256 | 0.25256 | 0.25256 | 0.0 | 2.05 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.18 Other | | 0.557 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 1500004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500004 -312.87289 -312.87289 24.542489 -142.19434 79.549427 136.27238 -312.87289 0 1500100 -312.87307 -312.87307 2.0127256 5.2213044 4.901216 -4.0843436 -312.87307 0 1500200 -312.87307 -312.87307 0.1555482 0.10050088 0.2771402 0.089003511 -312.87307 0 1500300 -312.87307 -312.87307 -0.0077785117 -0.013009012 -0.0055291794 -0.0047973432 -312.87307 0 1500400 -312.87307 -312.87307 -0.00074688871 0.0051445813 0.0013509153 -0.0087361627 -312.87307 0 1500500 -312.87307 -312.87307 4.4518562e-07 4.3590775e-07 4.1680757e-07 4.8284154e-07 -312.87307 0 1500600 -312.87307 -312.87307 -1.4682182e-08 -2.3065071e-08 -1.1536435e-08 -9.4450396e-09 -312.87307 0 1500610 -312.87307 -312.87307 -7.5216114e-09 7.125682e-09 -2.9343041e-09 -2.6756212e-08 -312.87307 0 Loop time of 10.1602 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.872885783 -312.87306564 -312.87306564 Force two-norm initial, final = 0.263282 3.46929e-11 Force max component initial, final = 0.172615 3.24789e-11 Final line search alpha, max atom move = 1 3.24789e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2683 | 9.2683 | 9.2683 | 0.0 | 91.22 Neigh | 0.089382 | 0.089382 | 0.089382 | 0.0 | 0.88 Comm | 0.1362 | 0.1362 | 0.1362 | 0.0 | 1.34 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.21 Other | | 0.6445 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 1500610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500610 -312.86406 -312.86406 23.412046 -22.864123 33.170437 59.929823 -312.86406 0 1500700 -312.8641 -312.8641 0.036893644 0.22960673 -1.0714897 0.95256388 -312.8641 0 1500800 -312.8641 -312.8641 0.12317777 -0.40521988 0.23987494 0.53487825 -312.8641 0 1500900 -312.8641 -312.8641 0.046576208 0.014670327 0.21189872 -0.086840424 -312.8641 0 1501000 -312.8641 -312.8641 -0.015049643 0.021205636 0.012844532 -0.079199097 -312.8641 0 1501100 -312.8641 -312.8641 -0.0085619746 -0.017730148 0.006792673 -0.014748449 -312.8641 0 1501200 -312.8641 -312.8641 -0.00041069276 -5.269051e-05 -0.0009073343 -0.00027205346 -312.8641 0 1501300 -312.8641 -312.8641 -6.7355108e-06 -1.1647963e-05 -1.6753481e-06 -6.8832218e-06 -312.8641 0 1501400 -312.8641 -312.8641 1.399027e-08 4.1992624e-09 2.7093179e-08 1.0678367e-08 -312.8641 0 1501500 -312.8641 -312.8641 3.1132571e-09 1.1087849e-10 3.0999351e-09 6.1289577e-09 -312.8641 0 1501531 -312.8641 -312.8641 -8.4594839e-10 1.4295586e-09 -8.8767989e-09 4.9093951e-09 -312.8641 0 Loop time of 15.2489 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.864062638 -312.86410062 -312.86410062 Force two-norm initial, final = 0.0912855 1.2568e-11 Force max component initial, final = 0.0727539 1.07764e-11 Final line search alpha, max atom move = 1 1.07764e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.172 | 14.172 | 14.172 | 0.0 | 92.94 Neigh | 0.010459 | 0.010459 | 0.010459 | 0.0 | 0.07 Comm | 0.34285 | 0.34285 | 0.34285 | 0.0 | 2.25 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.01 Other | | 0.7208 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501531 -312.86917 -312.86917 -21.174202 -16.389312 -13.716867 -33.416426 -312.86917 0 1501600 -312.86918 -312.86918 1.9494135 4.1643469 0.90303682 0.78085682 -312.86918 0 1501700 -312.86918 -312.86918 1.0640886 0.54479393 1.125557 1.5219149 -312.86918 0 1501800 -312.86918 -312.86918 0.36634531 0.86035238 -0.0021886134 0.24087216 -312.86918 0 1501900 -312.86918 -312.86918 0.033092977 0.041373547 0.019369894 0.038535491 -312.86918 0 1502000 -312.86918 -312.86918 0.0006600168 -0.0049011343 -0.0024819173 0.009363102 -312.86918 0 1502100 -312.86918 -312.86918 0.00023411691 4.2472418e-05 0.00042695958 0.00023291872 -312.86918 0 1502135 -312.86918 -312.86918 -6.2792495e-06 8.2047666e-05 7.6968223e-05 -0.00017785364 -312.86918 0 Loop time of 9.97795 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.869167694 -312.869180568 -312.869180568 Force two-norm initial, final = 0.0501167 2.5688e-07 Force max component initial, final = 0.0405684 2.15916e-07 Final line search alpha, max atom move = 1 2.15916e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1883 | 9.1883 | 9.1883 | 0.0 | 92.09 Neigh | 0.0052783 | 0.0052783 | 0.0052783 | 0.0 | 0.05 Comm | 0.22805 | 0.22805 | 0.22805 | 0.0 | 2.29 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.017631 | 0.017631 | 0.017631 | 0.0 | 0.18 Other | | 0.5385 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5013 ave 5013 max 5013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502135 -312.88786 -312.88786 -51.656858 57.833641 -68.990746 -143.81347 -312.88786 0 1502200 -312.888 -312.888 -1.2149356 -0.94069382 3.8629292 -6.567042 -312.888 0 1502300 -312.88801 -312.88801 -0.20994948 -2.0689756 -0.23120996 1.6703371 -312.88801 0 1502400 -312.88801 -312.88801 -1.7353289 -1.7791296 -2.7697423 -0.65711466 -312.88801 0 1502500 -312.88801 -312.88801 0.19247021 0.44011609 -0.14902349 0.28631804 -312.88801 0 1502600 -312.88801 -312.88801 0.18581702 0.16211089 0.13929016 0.25605002 -312.88801 0 1502700 -312.88801 -312.88801 0.030499419 0.0049065747 0.053480358 0.033111324 -312.88801 0 1502736 -312.88801 -312.88801 -0.02916707 -0.062468171 0.013151938 -0.038184978 -312.88801 0 Loop time of 10.085 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.887864206 -312.888010541 -312.888010541 Force two-norm initial, final = 0.210421 9.60221e-05 Force max component initial, final = 0.174588 7.58262e-05 Final line search alpha, max atom move = 1 7.58262e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0609 | 9.0609 | 9.0609 | 0.0 | 89.85 Neigh | 0.20992 | 0.20992 | 0.20992 | 0.0 | 2.08 Comm | 0.22597 | 0.22597 | 0.22597 | 0.0 | 2.24 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.22 Other | | 0.5663 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502736 -312.91871 -312.91871 -66.365621 135.77084 -114.65054 -220.21716 -312.91871 0 1502800 -312.91906 -312.91906 -0.55638926 -0.39434273 -1.5760363 0.30121129 -312.91906 0 1502900 -312.91906 -312.91906 0.98574902 1.2612252 -0.65261108 2.348633 -312.91906 0 1503000 -312.91907 -312.91907 0.20354638 -0.1352188 0.021821284 0.72403665 -312.91907 0 1503100 -312.91907 -312.91907 0.48393975 0.49415624 0.46828832 0.4893747 -312.91907 0 1503200 -312.91907 -312.91907 0.014788066 -0.023287205 0.18348826 -0.11583685 -312.91907 0 1503300 -312.91907 -312.91907 4.0174866e-05 0.00028167319 -3.0506787e-05 -0.00013064181 -312.91907 0 1503400 -312.91907 -312.91907 4.7155307e-05 0.00057666285 -0.00039344047 -4.1756461e-05 -312.91907 0 1503500 -312.91907 -312.91907 -9.6604947e-08 5.9320432e-07 1.8467346e-07 -1.0676926e-06 -312.91907 0 1503547 -312.91907 -312.91907 1.5599369e-08 -1.4078641e-08 2.9641374e-08 3.1235376e-08 -312.91907 0 Loop time of 13.4863 on 1 procs for 811 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.918714213 -312.919065492 -312.919065492 Force two-norm initial, final = 0.350397 5.62036e-11 Force max component initial, final = 0.267322 3.79181e-11 Final line search alpha, max atom move = 1 3.79181e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.316 | 12.316 | 12.316 | 0.0 | 91.32 Neigh | 0.12424 | 0.12424 | 0.12424 | 0.0 | 0.92 Comm | 0.31362 | 0.31362 | 0.31362 | 0.0 | 2.33 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.01 Other | | 0.7303 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503547 -312.95931 -312.95931 -50.781076 247.24214 -149.05765 -250.52772 -312.95931 0 1503600 -312.95983 -312.95983 -1.4053757 -10.03093 7.5564673 -1.741664 -312.95983 0 1503700 -312.95986 -312.95986 -0.11558255 -1.0231854 -0.96858358 1.6450213 -312.95986 0 1503800 -312.95986 -312.95986 0.36260813 0.17549436 1.0517039 -0.13937389 -312.95986 0 1503900 -312.95986 -312.95986 -0.0022945457 0.021717007 -0.01014808 -0.018452565 -312.95986 0 1504000 -312.95986 -312.95986 2.7545421e-05 2.8501476e-05 2.4159652e-05 2.9975136e-05 -312.95986 0 1504043 -312.95986 -312.95986 -2.280906e-06 -9.6879108e-06 5.7512969e-06 -2.906104e-06 -312.95986 0 Loop time of 8.45662 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.959309828 -312.959856433 -312.959856433 Force two-norm initial, final = 0.472319 1.42617e-08 Force max component initial, final = 0.304087 1.17556e-08 Final line search alpha, max atom move = 1 1.17556e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4659 | 7.4659 | 7.4659 | 0.0 | 88.28 Neigh | 0.36223 | 0.36223 | 0.36223 | 0.0 | 4.28 Comm | 0.20099 | 0.20099 | 0.20099 | 0.0 | 2.38 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.01 Other | | 0.4263 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 1504043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504043 -313.00596 -313.00596 -97.618749 235.42245 -206.30219 -321.97651 -313.00596 0 1504100 -313.00676 -313.00676 -6.4497506 -5.0371599 5.7240465 -20.036138 -313.00676 0 1504200 -313.0068 -313.0068 -0.19334179 0.74562591 -1.6706737 0.34502248 -313.0068 0 1504300 -313.0068 -313.0068 0.58510252 1.5232096 0.64707579 -0.41497789 -313.0068 0 1504400 -313.0068 -313.0068 -0.0012689904 0.00077601868 0.0044837699 -0.0090667596 -313.0068 0 1504500 -313.0068 -313.0068 -0.00071755266 0.0077958702 -0.011268121 0.0013195929 -313.0068 0 1504544 -313.0068 -313.0068 -1.9364676e-05 0.00032440498 -0.00032467515 -5.782386e-05 -313.0068 0 Loop time of 8.69271 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.00595745 -313.006796724 -313.006796724 Force two-norm initial, final = 0.555401 7.01913e-07 Force max component initial, final = 0.390782 3.9407e-07 Final line search alpha, max atom move = 1 3.9407e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7417 | 7.7417 | 7.7417 | 0.0 | 89.06 Neigh | 0.4043 | 0.4043 | 0.4043 | 0.0 | 4.65 Comm | 0.1869 | 0.1869 | 0.1869 | 0.0 | 2.15 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.01 Other | | 0.3585 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 80 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 : 1504544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504544 -313.0554 -313.0554 -100.91434 272.62963 -242.49978 -332.87285 -313.0554 0 1504600 -313.05628 -313.05628 -0.67853626 -0.15682123 -18.193354 16.314566 -313.05628 0 1504700 -313.05633 -313.05633 5.3313829 9.2603096 -0.085509583 6.8193485 -313.05633 0 1504800 -313.05633 -313.05633 -0.35896209 -0.38488044 -0.4011437 -0.29086213 -313.05633 0 1504900 -313.05633 -313.05633 0.17308444 1.3187615 1.0242091 -1.8237174 -313.05633 0 1505000 -313.05633 -313.05633 0.13566756 -0.12845688 0.33666127 0.19879828 -313.05633 0 1505100 -313.05633 -313.05633 0.00093497722 -0.0033337022 0.0037772968 0.0023613371 -313.05633 0 1505200 -313.05633 -313.05633 0.0014115497 -0.007787488 0.016915174 -0.004893037 -313.05633 0 1505300 -313.05633 -313.05633 9.4463265e-06 0.00029073112 -0.00026132517 -1.0669701e-06 -313.05633 0 1505320 -313.05633 -313.05633 -2.2729477e-06 -0.0025640657 0.0011699553 0.0013872916 -313.05633 0 Loop time of 13.117 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.05540449 -313.05633419 -313.05633419 Force two-norm initial, final = 0.609606 3.81358e-06 Force max component initial, final = 0.403951 3.11027e-06 Final line search alpha, max atom move = 1 3.11027e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.805 | 11.805 | 11.805 | 0.0 | 90.00 Neigh | 0.41909 | 0.41909 | 0.41909 | 0.0 | 3.20 Comm | 0.20005 | 0.20005 | 0.20005 | 0.0 | 1.53 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.01 Other | | 0.6908 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 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 : 1505320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505320 -313.10098 -313.10098 -54.984693 362.50086 -253.49838 -273.95656 -313.10098 0 1505400 -313.10173 -313.10173 1.7144845 0.45928278 0.68236193 4.0018087 -313.10173 0 1505500 -313.10174 -313.10174 -0.28441542 -0.49096898 -0.30235277 -0.05992452 -313.10174 0 1505600 -313.10174 -313.10174 -0.00690616 -0.17211443 0.28810589 -0.13670994 -313.10174 0 1505700 -313.10174 -313.10174 -0.00046520385 0.004856574 -0.0090304398 0.0027782542 -313.10174 0 1505800 -313.10174 -313.10174 -8.4217031e-07 -3.9881565e-06 -2.0352143e-05 2.1813789e-05 -313.10174 0 1505874 -313.10174 -313.10174 -1.0693633e-08 -1.0919285e-08 -2.941279e-08 8.2511762e-09 -313.10174 0 Loop time of 9.32008 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.100983429 -313.101739169 -313.101739169 Force two-norm initial, final = 0.639036 7.27715e-11 Force max component initial, final = 0.439843 3.56945e-11 Final line search alpha, max atom move = 1 3.56945e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2404 | 8.2404 | 8.2404 | 0.0 | 88.42 Neigh | 0.32143 | 0.32143 | 0.32143 | 0.0 | 3.45 Comm | 0.26841 | 0.26841 | 0.26841 | 0.0 | 2.88 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.01 Other | | 0.4885 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4999 ave 4999 max 4999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 51 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 : 1505874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505874 -313.13576 -313.13576 -68.065143 297.80777 -286.3197 -215.6835 -313.13576 0 1505900 -313.13626 -313.13626 -51.631272 -59.19762 -79.188645 -16.507551 -313.13626 0 1506000 -313.13639 -313.13639 -0.14784293 14.121869 -18.288175 3.7227771 -313.13639 0 1506100 -313.1364 -313.1364 -0.38322438 -0.6371791 0.45030403 -0.96279806 -313.1364 0 1506200 -313.1364 -313.1364 0.41322119 0.23352577 0.30581695 0.70032084 -313.1364 0 1506300 -313.1364 -313.1364 0.027034911 0.12957531 0.092559737 -0.14103031 -313.1364 0 1506400 -313.1364 -313.1364 0.015384313 0.029907847 0.1252459 -0.10900081 -313.1364 0 1506500 -313.1364 -313.1364 0.028992698 0.29804694 0.010099145 -0.22116799 -313.1364 0 1506600 -313.1364 -313.1364 0.00015624781 0.10411025 -0.0047326148 -0.098908888 -313.1364 0 1506695 -313.1364 -313.1364 -0.0024639623 -0.0024369956 -0.0025465813 -0.0024083101 -313.1364 0 Loop time of 14.145 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.135755061 -313.136398814 -313.136398814 Force two-norm initial, final = 0.570986 7.35618e-06 Force max component initial, final = 0.361319 3.09002e-06 Final line search alpha, max atom move = 1 3.09002e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.479 | 12.479 | 12.479 | 0.0 | 88.22 Neigh | 0.51797 | 0.51797 | 0.51797 | 0.0 | 3.66 Comm | 0.24264 | 0.24264 | 0.24264 | 0.0 | 1.72 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.02213 | 0.02213 | 0.02213 | 0.0 | 0.16 Other | | 0.8831 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506695 -313.15419 -313.15419 -8.17522 350.17077 -270.15639 -104.54004 -313.15419 0 1506700 -313.15438 -313.15438 23.046905 10.387648 21.51081 37.242258 -313.15438 0 1506800 -313.15442 -313.15442 0.4235824 1.7771379 -0.6601831 0.15379243 -313.15442 0 1506900 -313.15442 -313.15442 1.142975 2.0509595 1.5560627 -0.17809721 -313.15442 0 1507000 -313.15442 -313.15442 -0.22763569 0.24099746 -0.49345577 -0.43044874 -313.15442 0 1507100 -313.15442 -313.15442 -0.011761315 0.0060834308 -0.033634459 -0.0077329167 -313.15442 0 1507115 -313.15442 -313.15442 0.0018506208 -0.0019022559 0.0056579328 0.0017961855 -313.15442 0 Loop time of 7.07037 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.154194064 -313.154423033 -313.154423033 Force two-norm initial, final = 0.552778 2.37571e-05 Force max component initial, final = 0.424787 6.86544e-06 Final line search alpha, max atom move = 1 6.86544e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3788 | 6.3788 | 6.3788 | 0.0 | 90.22 Neigh | 0.15209 | 0.15209 | 0.15209 | 0.0 | 2.15 Comm | 0.17874 | 0.17874 | 0.17874 | 0.0 | 2.53 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.01 Other | | 0.3595 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507115 -313.14932 -313.14932 -20.614019 271.57072 -269.10587 -64.306914 -313.14932 0 1507200 -313.14947 -313.14947 -1.411953 3.883246 -3.8968014 -4.2223036 -313.14947 0 1507300 -313.14948 -313.14948 1.8590098 0.5876928 1.1996336 3.789703 -313.14948 0 1507400 -313.14948 -313.14948 1.7034841 2.338035 -0.73411258 3.5065299 -313.14948 0 1507500 -313.14948 -313.14948 1.4530284 0.4206602 1.9489987 1.9894264 -313.14948 0 1507600 -313.14948 -313.14948 -0.17703834 -0.025454104 0.023354657 -0.52901558 -313.14948 0 1507700 -313.14948 -313.14948 -0.17660461 -0.66648175 -0.41131039 0.54797832 -313.14948 0 1507800 -313.14948 -313.14948 0.66531377 0.71652861 0.95497422 0.32443847 -313.14948 0 1507900 -313.14948 -313.14948 0.56495341 0.16623534 0.49470452 1.0339204 -313.14948 0 1508000 -313.14948 -313.14948 -0.0056094905 -0.003144815 -0.0057657708 -0.0079178856 -313.14948 0 1508031 -313.14948 -313.14948 0.010805944 0.014506571 0.0074679263 0.010443334 -313.14948 0 Loop time of 15.3563 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.149319523 -313.149483795 -313.149483795 Force two-norm initial, final = 0.470803 2.72855e-05 Force max component initial, final = 0.329434 1.7592e-05 Final line search alpha, max atom move = 1 1.7592e-05 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.867 | 13.867 | 13.867 | 0.0 | 90.30 Neigh | 0.22926 | 0.22926 | 0.22926 | 0.0 | 1.49 Comm | 0.22357 | 0.22357 | 0.22357 | 0.0 | 1.46 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.15 Other | | 1.013 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508031 -313.11649 -313.11649 40.821768 193.50032 -269.25752 198.2225 -313.11649 0 1508100 -313.11689 -313.11689 -4.8404126 -6.522111 -8.7779465 0.7788197 -313.11689 0 1508200 -313.1169 -313.1169 1.4752083 0.71613395 3.9508258 -0.24133475 -313.1169 0 1508300 -313.1169 -313.1169 1.2733496 -0.067179855 2.7039985 1.18323 -313.1169 0 1508400 -313.1169 -313.1169 -0.32206916 -0.070266889 -0.85358839 -0.042352196 -313.1169 0 1508500 -313.1169 -313.1169 -0.027300615 -0.041258129 -0.099000244 0.058356529 -313.1169 0 1508600 -313.1169 -313.1169 -0.017530289 0.016992414 -0.071964557 0.0023812757 -313.1169 0 1508700 -313.1169 -313.1169 -0.042025792 0.00032651572 -0.058303252 -0.068100639 -313.1169 0 1508800 -313.1169 -313.1169 0.00049068815 0.00027552547 0.00089610184 0.00030043715 -313.1169 0 1508807 -313.1169 -313.1169 0.00078231355 0.0064142941 -0.012588823 0.0085214696 -313.1169 0 Loop time of 13.0715 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.116490564 -313.116901259 -313.116901259 Force two-norm initial, final = 0.474421 2.01977e-05 Force max component initial, final = 0.326619 1.52755e-05 Final line search alpha, max atom move = 1 1.52755e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.739 | 11.739 | 11.739 | 0.0 | 89.81 Neigh | 0.1891 | 0.1891 | 0.1891 | 0.0 | 1.45 Comm | 0.30049 | 0.30049 | 0.30049 | 0.0 | 2.30 Output | 0.016619 | 0.016619 | 0.016619 | 0.0 | 0.13 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.01 Other | | 0.8243 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 Neighbor list builds = 39 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 : 1508807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508807 -313.05496 -313.05496 143.53998 145.30028 -219.0986 504.41826 -313.05496 0 1508900 -313.05662 -313.05662 -0.71320732 0.91910046 -4.7743366 1.7156142 -313.05662 0 1509000 -313.05663 -313.05663 -5.5435613 -6.823533 -4.9183704 -4.8887804 -313.05663 0 1509100 -313.05663 -313.05663 0.10729635 0.16112764 -0.033731434 0.19449285 -313.05663 0 1509200 -313.05663 -313.05663 -0.41670515 -0.15277441 -0.84329013 -0.25405091 -313.05663 0 1509300 -313.05663 -313.05663 -0.057550894 -0.18629291 -0.017326777 0.030967001 -313.05663 0 1509400 -313.05663 -313.05663 -0.01434381 0.028248791 -0.027372073 -0.043908147 -313.05663 0 1509500 -313.05663 -313.05663 -0.0018645891 -0.0088415904 0.00016773719 0.0030800858 -313.05663 0 1509600 -313.05663 -313.05663 1.3029043e-07 1.0361039e-07 8.8207975e-08 1.9905292e-07 -313.05663 0 1509700 -313.05663 -313.05663 1.1499442e-09 -1.555243e-08 2.31717e-08 -4.1694367e-09 -313.05663 0 1509717 -313.05663 -313.05663 -1.7103917e-09 -2.6361549e-09 7.8071434e-09 -1.0302164e-08 -313.05663 0 Loop time of 15.2983 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.054961242 -313.05662781 -313.05662781 Force two-norm initial, final = 0.705165 2.03513e-11 Force max component initial, final = 0.611911 1.24961e-11 Final line search alpha, max atom move = 1 1.24961e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.844 | 13.844 | 13.844 | 0.0 | 90.50 Neigh | 0.38938 | 0.38938 | 0.38938 | 0.0 | 2.55 Comm | 0.22651 | 0.22651 | 0.22651 | 0.0 | 1.48 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 0.01 Other | | 0.8358 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 1509717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509717 -312.96857 -312.96857 188.83869 69.227724 -177.53514 674.82348 -312.96857 0 1509800 -312.97147 -312.97147 4.8725459 51.680254 -22.843256 -14.219361 -312.97147 0 1509900 -312.97151 -312.97151 1.0999905 0.59948537 1.9214133 0.779073 -312.97151 0 1510000 -312.97151 -312.97151 0.4983849 0.64329484 1.6073904 -0.75553052 -312.97151 0 1510100 -312.97151 -312.97151 -0.1384787 0.91439487 -0.60451826 -0.7253127 -312.97151 0 1510200 -312.97151 -312.97151 -0.0012060613 0.0002058884 -0.0022292609 -0.0015948113 -312.97151 0 1510300 -312.97151 -312.97151 5.3311482e-05 3.5490931e-05 2.2142967e-05 0.00010230055 -312.97151 0 1510391 -312.97151 -312.97151 -4.4967632e-07 1.506243e-07 -1.7349721e-06 2.3531881e-07 -312.97151 0 Loop time of 11.6251 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.968570477 -312.971514862 -312.971514862 Force two-norm initial, final = 0.87497 2.3468e-09 Force max component initial, final = 0.818789 2.10599e-09 Final line search alpha, max atom move = 1 2.10599e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.298 | 10.298 | 10.298 | 0.0 | 88.59 Neigh | 0.46875 | 0.46875 | 0.46875 | 0.0 | 4.03 Comm | 0.176 | 0.176 | 0.176 | 0.0 | 1.51 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.15 Other | | 0.6639 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25253 Ave neighs/atom = 217.698 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 : 1510391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510391 -312.86247 -312.86247 134.05173 -98.956796 -180.88026 681.99225 -312.86247 0 1510400 -312.86528 -312.86528 -30.203624 -62.751547 39.418445 -67.277771 -312.86528 0 1510500 -312.86623 -312.86623 -1.3281066 -0.67492821 -1.3443843 -1.9650072 -312.86623 0 1510600 -312.86624 -312.86624 -0.42572027 -0.29547305 -0.096675661 -0.8850121 -312.86624 0 1510700 -312.86624 -312.86624 0.40878134 0.60658079 0.25978123 0.359982 -312.86624 0 1510800 -312.86624 -312.86624 -0.25435916 -0.28269738 -0.003558734 -0.47682136 -312.86624 0 1510900 -312.86624 -312.86624 0.032914892 0.046661727 0.023939637 0.028143313 -312.86624 0 1511000 -312.86624 -312.86624 -0.0015183203 -0.0014212484 -0.0011728083 -0.0019609042 -312.86624 0 1511097 -312.86624 -312.86624 1.1093627e-06 1.3726582e-06 1.4357724e-06 5.1965745e-07 -312.86624 0 Loop time of 12.1338 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.862474944 -312.866239154 -312.866239154 Force two-norm initial, final = 0.898707 8.33504e-08 Force max component initial, final = 0.827715 1.872e-08 Final line search alpha, max atom move = 1 1.872e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 88.42 Neigh | 0.4503 | 0.4503 | 0.4503 | 0.0 | 3.71 Comm | 0.31604 | 0.31604 | 0.31604 | 0.0 | 2.60 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.021961 | 0.021961 | 0.021961 | 0.0 | 0.18 Other | | 0.6166 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 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 : 1511097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511097 -312.74198 -312.74198 154.01044 -179.66758 -146.33816 788.03707 -312.74198 0 1511100 -312.74407 -312.74407 -178.96754 -332.15311 -875.28355 670.53404 -312.74407 0 1511200 -312.74673 -312.74673 24.645436 52.0133 21.502449 0.42056027 -312.74673 0 1511300 -312.74677 -312.74677 0.10136936 -0.51038862 -2.6404569 3.4549536 -312.74677 0 1511400 -312.74677 -312.74677 -1.0398274 0.83476219 -1.2998372 -2.6544071 -312.74677 0 1511500 -312.74677 -312.74677 1.0386444 0.98611441 1.6753363 0.45448259 -312.74677 0 1511600 -312.74677 -312.74677 0.074176783 0.1484511 0.15302419 -0.078944938 -312.74677 0 1511700 -312.74677 -312.74677 0.067715317 0.025774865 0.037236659 0.14013443 -312.74677 0 1511800 -312.74677 -312.74677 0.0061835618 0.0014041373 0.0064438428 0.010702705 -312.74677 0 1511900 -312.74677 -312.74677 1.6250667e-05 1.3735566e-05 2.2616454e-05 1.2399982e-05 -312.74677 0 1512000 -312.74677 -312.74677 -7.6547114e-08 -1.4307278e-07 9.4942172e-10 -8.7517983e-08 -312.74677 0 1512022 -312.74677 -312.74677 1.1867217e-08 1.1218635e-09 1.0860591e-08 2.3619197e-08 -312.74677 0 Loop time of 15.7142 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.741980099 -312.74677421 -312.74677421 Force two-norm initial, final = 1.03567 3.69765e-11 Force max component initial, final = 0.956637 2.86664e-11 Final line search alpha, max atom move = 1 2.86664e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.07 | 14.07 | 14.07 | 0.0 | 89.53 Neigh | 0.52356 | 0.52356 | 0.52356 | 0.0 | 3.33 Comm | 0.26739 | 0.26739 | 0.26739 | 0.0 | 1.70 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0021253 | 0.0021253 | 0.0021253 | 0.0 | 0.01 Other | | 0.8512 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25235 ave 25235 max 25235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25235 Ave neighs/atom = 217.543 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 : 1512022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512022 -312.61476 -312.61476 165.17122 -239.89615 -114.35601 849.76581 -312.61476 0 1512100 -312.62001 -312.62001 2.4228975 22.990785 -22.223015 6.500923 -312.62001 0 1512200 -312.62004 -312.62004 -0.50326127 0.089237761 -0.29587175 -1.3031498 -312.62004 0 1512300 -312.62004 -312.62004 1.057608 0.45470695 0.93513057 1.7829864 -312.62004 0 1512400 -312.62004 -312.62004 0.19756814 0.88568527 0.48930206 -0.7822829 -312.62004 0 1512500 -312.62004 -312.62004 0.070370397 -0.076352612 -0.014741323 0.30220513 -312.62004 0 1512600 -312.62004 -312.62004 -0.00053600703 -0.000462181 -0.00054401831 -0.00060182177 -312.62004 0 1512620 -312.62004 -312.62004 0.00069950089 0.00037958615 0.0040266855 -0.002307769 -312.62004 0 Loop time of 10.1761 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.614759393 -312.620039993 -312.620039993 Force two-norm initial, final = 1.12159 5.68607e-06 Force max component initial, final = 1.03185 4.8907e-06 Final line search alpha, max atom move = 1 4.8907e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0262 | 9.0262 | 9.0262 | 0.0 | 88.70 Neigh | 0.33168 | 0.33168 | 0.33168 | 0.0 | 3.26 Comm | 0.1661 | 0.1661 | 0.1661 | 0.0 | 1.63 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.01 Other | | 0.6505 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 1512620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512620 -312.48634 -312.48634 169.80986 -275.16937 -85.808568 870.40753 -312.48634 0 1512700 -312.49163 -312.49163 9.2072761 -10.867868 2.4766715 36.013025 -312.49163 0 1512800 -312.49175 -312.49175 0.50328547 5.1389487 0.14430099 -3.7733933 -312.49175 0 1512900 -312.49175 -312.49175 -0.8018291 -1.4527932 0.12830529 -1.0809994 -312.49175 0 1513000 -312.49176 -312.49176 0.3612656 0.41355634 0.10974324 0.56049722 -312.49176 0 1513100 -312.49176 -312.49176 0.22700937 0.23925807 -0.17927711 0.62104714 -312.49176 0 1513200 -312.49176 -312.49176 0.28917544 0.15158005 0.22684813 0.48909816 -312.49176 0 1513300 -312.49176 -312.49176 0.046086158 0.021697311 0.11357921 0.0029819519 -312.49176 0 1513400 -312.49176 -312.49176 -0.003121574 -0.057149013 0.08849779 -0.040713498 -312.49176 0 1513408 -312.49176 -312.49176 -0.0008720138 0.0044981066 0.0021176089 -0.0092317569 -312.49176 0 Loop time of 13.725 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 = -312.486338171 -312.491755446 -312.491755446 Force two-norm initial, final = 1.15381 2.19295e-05 Force max component initial, final = 1.05718 1.12106e-05 Final line search alpha, max atom move = 1 1.12106e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.242 | 12.242 | 12.242 | 0.0 | 89.19 Neigh | 0.70977 | 0.70977 | 0.70977 | 0.0 | 5.17 Comm | 0.1983 | 0.1983 | 0.1983 | 0.0 | 1.44 Output | 0.020643 | 0.020643 | 0.020643 | 0.0 | 0.15 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.01 Other | | 0.5529 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 1513408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513408 -312.36317 -312.36317 179.01653 -275.32309 -39.301395 851.67407 -312.36317 0 1513500 -312.36825 -312.36825 10.845141 42.693428 -8.1193792 -2.0386264 -312.36825 0 1513600 -312.36829 -312.36829 -0.086975477 -2.6143186 1.4498871 0.90350504 -312.36829 0 1513700 -312.36829 -312.36829 -0.086017973 0.63805259 -1.3123757 0.41626916 -312.36829 0 1513800 -312.36829 -312.36829 -0.17548603 0.14213315 -0.072637404 -0.59595384 -312.36829 0 1513900 -312.36829 -312.36829 -0.0065760954 0.10649131 0.022873877 -0.14909347 -312.36829 0 1514000 -312.36829 -312.36829 -0.0047921866 -0.0098027216 0.0039502288 -0.008524067 -312.36829 0 1514100 -312.36829 -312.36829 0.0015081495 6.7452585e-05 0.002698692 0.001758304 -312.36829 0 1514200 -312.36829 -312.36829 -8.5470933e-06 -1.7662676e-05 -1.6555668e-05 8.5770642e-06 -312.36829 0 1514300 -312.36829 -312.36829 -2.7771632e-08 -5.6876444e-08 -3.6045196e-08 9.6067439e-09 -312.36829 0 1514350 -312.36829 -312.36829 2.3125539e-08 2.507552e-08 2.6402509e-08 1.7898587e-08 -312.36829 0 Loop time of 16.0551 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.363172615 -312.368293072 -312.368293072 Force two-norm initial, final = 1.12691 4.94016e-11 Force max component initial, final = 1.03474 3.20848e-11 Final line search alpha, max atom move = 1 3.20848e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 89.29 Neigh | 0.44281 | 0.44281 | 0.44281 | 0.0 | 2.76 Comm | 0.29287 | 0.29287 | 0.29287 | 0.0 | 1.82 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.13 Modify | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.14 Other | | 0.9405 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 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 : 1514350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514350 -312.25064 -312.25064 206.73327 -215.08621 -22.913014 858.19903 -312.25064 0 1514400 -312.2551 -312.2551 12.814959 12.834892 20.744039 4.8659451 -312.2551 0 1514500 -312.25533 -312.25533 1.1125513 1.2328906 -9.7135194 11.818283 -312.25533 0 1514600 -312.25534 -312.25534 -0.31553446 -3.1551799 -0.78490156 2.9934781 -312.25534 0 1514700 -312.25534 -312.25534 0.22663693 0.063355616 -0.36826233 0.98481751 -312.25534 0 1514800 -312.25534 -312.25534 0.067582898 0.12656283 0.0063490562 0.06983681 -312.25534 0 1514900 -312.25534 -312.25534 0.00093722632 0.00066981195 0.001248436 0.00089343099 -312.25534 0 1515000 -312.25534 -312.25534 4.1308768e-06 4.0231327e-06 4.4265496e-06 3.9429481e-06 -312.25534 0 1515100 -312.25534 -312.25534 -5.1540679e-09 1.4174461e-08 2.7175348e-08 -5.6812012e-08 -312.25534 0 1515172 -312.25534 -312.25534 6.8412055e-10 1.2784212e-09 3.9318761e-10 3.8075286e-10 -312.25534 0 Loop time of 14.1626 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.250644385 -312.255338596 -312.255338596 Force two-norm initial, final = 1.10926 7.13896e-12 Force max component initial, final = 1.04301 1.70473e-12 Final line search alpha, max atom move = 1 1.70473e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.571 | 12.571 | 12.571 | 0.0 | 88.76 Neigh | 0.61019 | 0.61019 | 0.61019 | 0.0 | 4.31 Comm | 0.20973 | 0.20973 | 0.20973 | 0.0 | 1.48 Output | 0.020653 | 0.020653 | 0.020653 | 0.0 | 0.15 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.01 Other | | 0.7497 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 1515172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515172 -312.15311 -312.15311 160.76273 -209.43922 -31.426757 723.15418 -312.15311 0 1515200 -312.15609 -312.15609 23.235518 14.769866 26.712474 28.224215 -312.15609 0 1515300 -312.1565 -312.1565 -7.1749405 6.0418782 -16.85456 -10.71214 -312.1565 0 1515400 -312.15654 -312.15654 3.4364656 5.0680192 5.7763911 -0.53501361 -312.15654 0 1515500 -312.15654 -312.15654 -0.0028084486 -0.011068247 -0.039282564 0.041925465 -312.15654 0 1515600 -312.15654 -312.15654 -0.01553882 -0.023510008 -0.02725726 0.0041508074 -312.15654 0 1515700 -312.15654 -312.15654 -0.00019088652 -0.00016816891 -0.00029350495 -0.00011098571 -312.15654 0 1515800 -312.15654 -312.15654 -8.6882573e-06 -9.6386184e-06 -1.2317183e-05 -4.1089707e-06 -312.15654 0 1515900 -312.15654 -312.15654 -7.2737747e-07 -7.4958439e-07 -8.4801009e-07 -5.8453792e-07 -312.15654 0 1515922 -312.15654 -312.15654 -4.1939663e-08 -2.629681e-08 -4.507286e-08 -5.444932e-08 -312.15654 0 Loop time of 13.1649 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.153108444 -312.156541866 -312.156541866 Force two-norm initial, final = 0.946154 2.41488e-10 Force max component initial, final = 0.879208 6.61924e-11 Final line search alpha, max atom move = 1 6.61924e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 86.91 Neigh | 0.6611 | 0.6611 | 0.6611 | 0.0 | 5.02 Comm | 0.30988 | 0.30988 | 0.30988 | 0.0 | 2.35 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.03426 | 0.03426 | 0.03426 | 0.0 | 0.26 Other | | 0.7176 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 1515922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515922 -312.07146 -312.07146 139.36936 -210.8817 -19.213013 648.20278 -312.07146 0 1516000 -312.07385 -312.07385 -15.64833 -24.200447 -9.8042623 -12.94028 -312.07385 0 1516100 -312.0739 -312.0739 -3.0790013 0.8212093 -1.1265114 -8.9317019 -312.0739 0 1516200 -312.0739 -312.0739 -1.7435534 -2.507778 0.86933696 -3.5922192 -312.0739 0 1516300 -312.0739 -312.0739 -2.4082994 -1.7663642 -3.333579 -2.1249551 -312.0739 0 1516400 -312.0739 -312.0739 -0.021263492 0.020654346 0.058760453 -0.14320527 -312.0739 0 1516500 -312.0739 -312.0739 -0.0022529093 -0.002032964 0.01020656 -0.014932323 -312.0739 0 1516501 -312.0739 -312.0739 0.061907774 0.036926835 0.067142388 0.081654099 -312.0739 0 Loop time of 9.94079 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.071455623 -312.073903601 -312.073903601 Force two-norm initial, final = 0.852893 0.000139407 Force max component initial, final = 0.788309 9.92934e-05 Final line search alpha, max atom move = 1 9.92934e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7321 | 8.7321 | 8.7321 | 0.0 | 87.84 Neigh | 0.44593 | 0.44593 | 0.44593 | 0.0 | 4.49 Comm | 0.23135 | 0.23135 | 0.23135 | 0.0 | 2.33 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.01 Other | | 0.53 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 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 : 1516501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516501 -312.00694 -312.00694 130.29978 -120.4437 19.447626 491.8954 -312.00694 0 1516600 -312.00842 -312.00842 -3.3662991 -21.668441 -2.2250081 13.794552 -312.00842 0 1516700 -312.00843 -312.00843 -0.47006358 0.54917387 -2.3564595 0.39709486 -312.00843 0 1516800 -312.00843 -312.00843 0.07838042 0.58940027 -0.72796338 0.37370438 -312.00843 0 1516900 -312.00843 -312.00843 -0.013166093 -0.037764647 -0.027644257 0.025910624 -312.00843 0 1516966 -312.00843 -312.00843 -0.019222025 -0.0097386804 -0.0058751283 -0.042052266 -312.00843 0 Loop time of 7.9679 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.006940367 -312.008429066 -312.008429066 Force two-norm initial, final = 0.635932 6.37504e-05 Force max component initial, final = 0.598357 5.11524e-05 Final line search alpha, max atom move = 1 5.11524e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9664 | 6.9664 | 6.9664 | 0.0 | 87.43 Neigh | 0.35118 | 0.35118 | 0.35118 | 0.0 | 4.41 Comm | 0.16653 | 0.16653 | 0.16653 | 0.0 | 2.09 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.01 Other | | 0.4827 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 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 : 1516966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516966 -311.96158 -311.96158 117.10944 -36.437921 25.890629 361.8756 -311.96158 0 1517000 -311.96232 -311.96232 13.277768 10.307043 4.8065674 24.719695 -311.96232 0 1517100 -311.96238 -311.96238 3.3442149 3.6801963 2.0831322 4.269316 -311.96238 0 1517200 -311.96238 -311.96238 -0.030775099 -0.57054923 0.1782439 0.29998003 -311.96238 0 1517300 -311.96238 -311.96238 -0.0020369105 -0.013092943 0.024305586 -0.017323374 -311.96238 0 1517400 -311.96238 -311.96238 -0.0034881723 -0.0033270342 -0.0036242944 -0.0035131882 -311.96238 0 1517500 -311.96238 -311.96238 -0.00019891347 -0.00080649661 -0.00063891312 0.00084866932 -311.96238 0 1517596 -311.96238 -311.96238 -1.0426812e-06 -4.2995396e-07 -1.3931269e-06 -1.3049628e-06 -311.96238 0 Loop time of 10.5815 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.961576988 -311.962380014 -311.962380014 Force two-norm initial, final = 0.457749 6.52299e-09 Force max component initial, final = 0.440292 1.69526e-09 Final line search alpha, max atom move = 1 1.69526e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5125 | 9.5125 | 9.5125 | 0.0 | 89.90 Neigh | 0.24144 | 0.24144 | 0.24144 | 0.0 | 2.28 Comm | 0.29254 | 0.29254 | 0.29254 | 0.0 | 2.76 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.01 Other | | 0.5336 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 48 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 : 1517596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517596 -311.93637 -311.93637 8.5809332 -87.248481 -32.563059 145.55434 -311.93637 0 1517600 -311.9365 -311.9365 -2.2770883 21.822683 -43.28183 14.627883 -311.9365 0 1517700 -311.93656 -311.93656 -1.3628807 -1.1633012 -0.040113402 -2.8852275 -311.93656 0 1517800 -311.93657 -311.93657 0.17762246 0.13848667 -1.3029443 1.697325 -311.93657 0 1517900 -311.93657 -311.93657 0.17048313 0.49942236 0.3571428 -0.34511577 -311.93657 0 1518000 -311.93657 -311.93657 -0.4424647 -0.13198128 -0.52075565 -0.67465716 -311.93657 0 1518100 -311.93657 -311.93657 -0.094064152 -0.14181971 -0.22372406 0.083351307 -311.93657 0 1518200 -311.93657 -311.93657 -0.15773876 -0.10110021 -0.13257536 -0.23954073 -311.93657 0 1518300 -311.93657 -311.93657 0.0024414829 -0.57905154 -0.16593747 0.75231346 -311.93657 0 1518400 -311.93657 -311.93657 -0.011537065 -0.010741277 -0.025822914 0.0019529968 -311.93657 0 1518500 -311.93657 -311.93657 0.014659654 0.0068613784 0.0095893957 0.027528187 -311.93657 0 1518600 -311.93657 -311.93657 -0.0054551742 0.00023721061 -0.0029013857 -0.013701348 -311.93657 0 1518700 -311.93657 -311.93657 1.6024568e-05 0.00043325764 -0.00045110794 6.5924005e-05 -311.93657 0 1518800 -311.93657 -311.93657 -6.7689274e-06 -4.8042277e-06 -7.2322546e-06 -8.2703e-06 -311.93657 0 1518900 -311.93657 -311.93657 7.0177411e-09 1.9815225e-08 4.1190772e-09 -2.8810789e-09 -311.93657 0 1519000 -311.93657 -311.93657 1.9508336e-09 1.4148975e-09 2.1859968e-09 2.2516065e-09 -311.93657 0 1519002 -311.93657 -311.93657 -9.8298808e-10 -1.1515157e-09 5.8923521e-10 -2.3866838e-09 -311.93657 0 Loop time of 23.2226 on 1 procs for 1406 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.936367809 -311.936565768 -311.936565768 Force two-norm initial, final = 0.218407 3.66213e-12 Force max component initial, final = 0.177129 2.90427e-12 Final line search alpha, max atom move = 1 2.90427e-12 Iterations, force evaluations = 1406 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.105 | 21.105 | 21.105 | 0.0 | 90.88 Neigh | 0.09456 | 0.09456 | 0.09456 | 0.0 | 0.41 Comm | 0.39344 | 0.39344 | 0.39344 | 0.0 | 1.69 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0029099 | 0.0029099 | 0.0029099 | 0.0 | 0.01 Other | | 1.626 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 1519002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519002 -311.9314 -311.9314 -46.488874 -92.148229 -16.242351 -31.076042 -311.9314 0 1519100 -311.93142 -311.93142 0.46215135 0.73907758 0.50958968 0.13778679 -311.93142 0 1519200 -311.93142 -311.93142 -0.041984173 -0.10918115 -0.042472288 0.025700917 -311.93142 0 1519300 -311.93142 -311.93142 -0.00088493699 -0.0009400409 -0.00086712019 -0.00084764987 -311.93142 0 1519400 -311.93142 -311.93142 -7.6316885e-05 -0.00032460098 -0.00031804387 0.0004136942 -311.93142 0 1519433 -311.93142 -311.93142 -4.5213714e-08 -3.252094e-09 -1.7077054e-07 3.8381496e-08 -311.93142 0 Loop time of 7.08544 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.931399121 -311.931417155 -311.931417155 Force two-norm initial, final = 0.120958 4.11192e-10 Force max component initial, final = 0.11214 2.07805e-10 Final line search alpha, max atom move = 1 2.07805e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5098 | 6.5098 | 6.5098 | 0.0 | 91.88 Neigh | 0.029314 | 0.029314 | 0.029314 | 0.0 | 0.41 Comm | 0.084457 | 0.084457 | 0.084457 | 0.0 | 1.19 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.021295 | 0.021295 | 0.021295 | 0.0 | 0.30 Other | | 0.4405 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519433 -311.94736 -311.94736 -35.192992 -8.7401429 41.11924 -137.95807 -311.94736 0 1519500 -311.94746 -311.94746 -2.2469094 -0.028841746 -3.324818 -3.3870685 -311.94746 0 1519600 -311.94746 -311.94746 0.20468915 -0.086273038 1.437966 -0.7376255 -311.94746 0 1519700 -311.94746 -311.94746 -0.85635054 0.10192531 -1.8534647 -0.8175122 -311.94746 0 1519800 -311.94746 -311.94746 -0.080718569 0.014207839 -0.12115044 -0.13521311 -311.94746 0 1519900 -311.94746 -311.94746 0.26872217 0.072451769 0.084511117 0.64920362 -311.94746 0 1520000 -311.94746 -311.94746 0.18379429 0.30400874 0.33986635 -0.092492219 -311.94746 0 1520100 -311.94746 -311.94746 -0.018230218 -0.043915385 -0.039392608 0.028617338 -311.94746 0 1520182 -311.94746 -311.94746 3.8475213e-05 -3.3945221e-05 7.9180011e-05 7.0190849e-05 -311.94746 0 Loop time of 12.4628 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.947360048 -311.947464678 -311.947464678 Force two-norm initial, final = 0.179695 1.36043e-06 Force max component initial, final = 0.167879 3.10387e-07 Final line search alpha, max atom move = 1 3.10387e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.267 | 11.267 | 11.267 | 0.0 | 90.41 Neigh | 0.19541 | 0.19541 | 0.19541 | 0.0 | 1.57 Comm | 0.26536 | 0.26536 | 0.26536 | 0.0 | 2.13 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.01 Other | | 0.7327 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1520182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520182 -311.98354 -311.98354 -75.736341 26.969744 3.5967024 -257.77547 -311.98354 0 1520200 -311.9839 -311.9839 34.454587 34.358915 24.907177 44.097671 -311.9839 0 1520300 -311.98398 -311.98398 -2.9310955 -1.6108522 3.7960166 -10.978451 -311.98398 0 1520400 -311.98399 -311.98399 0.75361357 0.38337478 2.1797574 -0.30229143 -311.98399 0 1520500 -311.98399 -311.98399 0.24292111 0.44930441 0.17594126 0.10351767 -311.98399 0 1520600 -311.98399 -311.98399 0.0013210113 -0.030595217 0.007048493 0.027509758 -311.98399 0 1520700 -311.98399 -311.98399 0.00035456234 -0.00068697456 0.0016447257 0.00010593585 -311.98399 0 1520800 -311.98399 -311.98399 -9.8014841e-05 -0.00012820912 0.0002420645 -0.00040789991 -311.98399 0 1520900 -311.98399 -311.98399 9.9730936e-08 -4.6172237e-06 -5.0150463e-06 9.9314628e-06 -311.98399 0 1521000 -311.98399 -311.98399 -1.8778371e-09 -6.373828e-09 -8.1531628e-09 8.8934795e-09 -311.98399 0 1521100 -311.98399 -311.98399 1.6431351e-08 -1.1382237e-08 1.4728284e-08 4.5948006e-08 -311.98399 0 1521165 -311.98399 -311.98399 -1.1919242e-08 -2.3221386e-08 -2.0647935e-08 8.1115956e-09 -311.98399 0 Loop time of 16.5784 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.983536887 -311.983985345 -311.983985345 Force two-norm initial, final = 0.32689 4.5074e-11 Force max component initial, final = 0.313663 2.82521e-11 Final line search alpha, max atom move = 1 2.82521e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.271 | 15.271 | 15.271 | 0.0 | 92.12 Neigh | 0.28963 | 0.28963 | 0.28963 | 0.0 | 1.75 Comm | 0.26005 | 0.26005 | 0.26005 | 0.0 | 1.57 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.01 Other | | 0.7551 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1521165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521165 -312.03934 -312.03934 -61.247073 137.57864 30.482156 -351.80202 -312.03934 0 1521200 -312.04016 -312.04016 8.6144285 5.046728 -38.093414 58.889971 -312.04016 0 1521300 -312.04024 -312.04024 -1.9053656 2.773869 -3.3546529 -5.1353129 -312.04024 0 1521400 -312.04025 -312.04025 -0.66095871 -0.29270761 -0.88958403 -0.80058447 -312.04025 0 1521500 -312.04025 -312.04025 -0.053687991 0.26424208 -0.51422891 0.088922864 -312.04025 0 1521600 -312.04025 -312.04025 -0.0082902605 -0.077727975 0.062030528 -0.0091733338 -312.04025 0 1521700 -312.04025 -312.04025 0.050017168 0.018373495 -0.087493554 0.21917156 -312.04025 0 1521800 -312.04025 -312.04025 0.010737511 0.013593951 0.0056966395 0.012921942 -312.04025 0 1521811 -312.04025 -312.04025 0.0019709496 0.0098647598 0.0010500787 -0.0050019895 -312.04025 0 Loop time of 11.0547 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.03933935 -312.040252209 -312.040252209 Force two-norm initial, final = 0.477755 1.88994e-05 Force max component initial, final = 0.428021 1.19995e-05 Final line search alpha, max atom move = 1 1.19995e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7746 | 9.7746 | 9.7746 | 0.0 | 88.42 Neigh | 0.48663 | 0.48663 | 0.48663 | 0.0 | 4.40 Comm | 0.19896 | 0.19896 | 0.19896 | 0.0 | 1.80 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.01 Other | | 0.593 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 1521811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521811 -312.11361 -312.11361 -85.13045 179.5714 37.252922 -472.21567 -312.11361 0 1521900 -312.11524 -312.11524 -0.65907756 7.3737816 -21.618437 12.267423 -312.11524 0 1522000 -312.11526 -312.11526 -1.1253881 -1.9662532 1.0737436 -2.4836546 -312.11526 0 1522100 -312.11526 -312.11526 -0.17505636 -0.43884249 -0.28190272 0.19557614 -312.11526 0 1522200 -312.11526 -312.11526 0.0044109415 -0.0027593004 -0.002695338 0.018687463 -312.11526 0 1522300 -312.11526 -312.11526 0.00013633858 0.00016825226 8.3170912e-05 0.00015759258 -312.11526 0 1522339 -312.11526 -312.11526 -3.3230519e-06 1.0044107e-06 -4.8344676e-06 -6.1390989e-06 -312.11526 0 Loop time of 9.03911 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.113608642 -312.115260152 -312.115260152 Force two-norm initial, final = 0.638149 3.15531e-08 Force max component initial, final = 0.574454 7.46892e-09 Final line search alpha, max atom move = 1 7.46892e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1582 | 8.1582 | 8.1582 | 0.0 | 90.25 Neigh | 0.22388 | 0.22388 | 0.22388 | 0.0 | 2.48 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 1.40 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.01 Other | | 0.5296 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 1522339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522339 -312.20389 -312.20389 -117.62865 224.31568 27.505109 -604.70674 -312.20389 0 1522400 -312.20648 -312.20648 -10.536928 6.6684603 -14.189608 -24.089636 -312.20648 0 1522500 -312.20659 -312.20659 1.0771193 2.4969493 0.49360909 0.24079951 -312.20659 0 1522600 -312.20659 -312.20659 0.97510645 0.66422339 0.31210793 1.948988 -312.20659 0 1522700 -312.20659 -312.20659 0.45235255 -1.9423685 1.3603413 1.9390849 -312.20659 0 1522800 -312.20659 -312.20659 0.073120085 0.62919123 0.21769046 -0.62752144 -312.20659 0 1522900 -312.20659 -312.20659 0.027028041 0.10262682 0.23270472 -0.25424741 -312.20659 0 1523000 -312.20659 -312.20659 0.03410318 0.041925469 0.25471063 -0.19432656 -312.20659 0 1523100 -312.20659 -312.20659 0.019707627 0.044218903 0.0096390935 0.0052648857 -312.20659 0 1523200 -312.20659 -312.20659 -6.9055166e-05 -0.0056392193 0.0044244958 0.001007558 -312.20659 0 1523300 -312.20659 -312.20659 -4.726565e-06 9.0389063e-05 9.8923939e-05 -0.0002034927 -312.20659 0 1523330 -312.20659 -312.20659 2.3469071e-05 1.9432171e-05 2.4191598e-05 2.6783443e-05 -312.20659 0 Loop time of 16.6782 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.203890731 -312.20658872 -312.20658872 Force two-norm initial, final = 0.810977 6.80897e-08 Force max component initial, final = 0.735512 3.25807e-08 Final line search alpha, max atom move = 1 3.25807e-08 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.816 | 14.816 | 14.816 | 0.0 | 88.84 Neigh | 0.48365 | 0.48365 | 0.48365 | 0.0 | 2.90 Comm | 0.36729 | 0.36729 | 0.36729 | 0.0 | 2.20 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.022411 | 0.022411 | 0.022411 | 0.0 | 0.13 Other | | 0.9883 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 87 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 : 1523330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523330 -312.30838 -312.30838 -173.60956 242.14296 -3.2052538 -759.76638 -312.30838 0 1523400 -312.31211 -312.31211 -12.659373 -3.7557492 -57.561702 23.339331 -312.31211 0 1523500 -312.31233 -312.31233 9.6763124 4.907944 21.330053 2.7909406 -312.31233 0 1523600 -312.31233 -312.31233 0.27943437 0.52760729 1.0254073 -0.71471145 -312.31233 0 1523700 -312.31233 -312.31233 0.10021174 0.047725113 0.14414802 0.10876207 -312.31233 0 1523800 -312.31233 -312.31233 0.0035142743 -0.048937154 0.033312776 0.026167201 -312.31233 0 1523900 -312.31233 -312.31233 0.019638692 -0.010611335 0.041022843 0.028504567 -312.31233 0 1524000 -312.31233 -312.31233 0.017598475 0.0094226072 0.009400613 0.033972206 -312.31233 0 1524020 -312.31233 -312.31233 0.0048552855 -0.0011042871 0.013377665 0.0022924786 -312.31233 0 Loop time of 11.8863 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.308375572 -312.312331822 -312.312331822 Force two-norm initial, final = 0.998237 1.74547e-05 Force max component initial, final = 0.923878 1.62633e-05 Final line search alpha, max atom move = 1 1.62633e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 88.07 Neigh | 0.49545 | 0.49545 | 0.49545 | 0.0 | 4.17 Comm | 0.25878 | 0.25878 | 0.25878 | 0.0 | 2.18 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.6626 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1524020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524020 -312.42535 -312.42535 -200.40322 244.52088 -13.509928 -832.2206 -312.42535 0 1524100 -312.42997 -312.42997 -28.424836 -45.729436 -26.719613 -12.825459 -312.42997 0 1524200 -312.43007 -312.43007 1.5097243 1.3532289 3.1221516 0.053792391 -312.43007 0 1524300 -312.43008 -312.43008 -0.96997845 1.6962481 -1.5670849 -3.0390986 -312.43008 0 1524400 -312.43008 -312.43008 -0.046136448 -0.27117386 -0.088513306 0.22127782 -312.43008 0 1524500 -312.43008 -312.43008 0.004173751 0.0049073841 0.014280441 -0.0066665726 -312.43008 0 1524600 -312.43008 -312.43008 0.0089976155 0.012038767 0.0070953105 0.0078587691 -312.43008 0 1524700 -312.43008 -312.43008 0.0060399733 -0.012211628 0.014790326 0.015541222 -312.43008 0 1524757 -312.43008 -312.43008 0.0038665198 0.0035707267 0.0037297773 0.0042990554 -312.43008 0 Loop time of 12.5397 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.425345557 -312.430076894 -312.430076894 Force two-norm initial, final = 1.08691 8.78842e-06 Force max component initial, final = 1.01164 5.22649e-06 Final line search alpha, max atom move = 1 5.22649e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.142 | 11.142 | 11.142 | 0.0 | 88.85 Neigh | 0.48278 | 0.48278 | 0.48278 | 0.0 | 3.85 Comm | 0.24016 | 0.24016 | 0.24016 | 0.0 | 1.92 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.01 Other | | 0.6733 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 87 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 : 1524757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524757 -312.55036 -312.55036 -154.64446 263.40172 70.623316 -797.95841 -312.55036 0 1524800 -312.55485 -312.55485 11.415231 25.480562 -5.5587812 14.323913 -312.55485 0 1524900 -312.55521 -312.55521 2.3920248 0.53816444 -0.88911398 7.527024 -312.55521 0 1525000 -312.55523 -312.55523 0.92586642 1.4134117 1.1159717 0.24821575 -312.55523 0 1525100 -312.55523 -312.55523 0.45397167 0.67721572 0.87066753 -0.18596823 -312.55523 0 1525200 -312.55523 -312.55523 0.14790285 0.49839877 -0.1204128 0.065722556 -312.55523 0 1525300 -312.55523 -312.55523 -0.0011276881 0.038814653 -0.0220743 -0.020123417 -312.55523 0 1525400 -312.55523 -312.55523 0.00071051406 0.00089988487 0.00060841535 0.00062324196 -312.55523 0 1525500 -312.55523 -312.55523 -6.4588768e-05 -0.00062888478 -9.0622123e-06 0.00044418069 -312.55523 0 1525517 -312.55523 -312.55523 1.7173011e-05 6.0815066e-05 7.6823772e-05 -8.6119805e-05 -312.55523 0 Loop time of 13.0106 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.550360396 -312.555230234 -312.555230234 Force two-norm initial, final = 1.06083 1.63142e-07 Force max component initial, final = 0.96965 1.04671e-07 Final line search alpha, max atom move = 1 1.04671e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.585 | 11.585 | 11.585 | 0.0 | 89.05 Neigh | 0.49579 | 0.49579 | 0.49579 | 0.0 | 3.81 Comm | 0.23765 | 0.23765 | 0.23765 | 0.0 | 1.83 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.01 Other | | 0.6899 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 1525517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525517 -312.67657 -312.67657 -153.6905 240.29451 95.201407 -796.56741 -312.67657 0 1525600 -312.68148 -312.68148 -48.800937 -54.493195 8.0589412 -99.968556 -312.68148 0 1525700 -312.68158 -312.68158 -0.37737506 0.18928074 -0.93336592 -0.38803998 -312.68158 0 1525800 -312.68159 -312.68159 0.78755184 1.3858128 0.06151985 0.91532289 -312.68159 0 1525900 -312.68159 -312.68159 0.66284198 1.9432688 0.20835875 -0.16310159 -312.68159 0 1526000 -312.68159 -312.68159 -0.015343332 -0.025239208 -0.013040832 -0.0077499556 -312.68159 0 1526100 -312.68159 -312.68159 0.0068746901 0.012245511 0.019957649 -0.01157909 -312.68159 0 1526161 -312.68159 -312.68159 -0.0019508192 0.0091521178 -0.0020253007 -0.012979275 -312.68159 0 Loop time of 10.9527 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.676567396 -312.68158603 -312.68158603 Force two-norm initial, final = 1.05454 2.00066e-05 Force max component initial, final = 0.967701 1.57713e-05 Final line search alpha, max atom move = 1 1.57713e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6882 | 9.6882 | 9.6882 | 0.0 | 88.45 Neigh | 0.4078 | 0.4078 | 0.4078 | 0.0 | 3.72 Comm | 0.11187 | 0.11187 | 0.11187 | 0.0 | 1.02 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.20 Other | | 0.723 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 1526161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526161 -312.79816 -312.79816 -145.32732 196.73846 124.1515 -756.87192 -312.79816 0 1526200 -312.80247 -312.80247 12.848152 24.286449 -25.937548 40.195554 -312.80247 0 1526300 -312.80283 -312.80283 -3.3615947 -7.3486347 1.3825751 -4.1187245 -312.80283 0 1526400 -312.80284 -312.80284 0.23731287 0.23415241 0.21222747 0.26555874 -312.80284 0 1526500 -312.80285 -312.80285 0.27229596 0.73274826 -0.30638953 0.39052916 -312.80285 0 1526600 -312.80285 -312.80285 0.056523619 0.38899041 -0.35544723 0.13602767 -312.80285 0 1526700 -312.80285 -312.80285 0.00037904605 -0.003622223 0.0055140051 -0.00075464389 -312.80285 0 1526778 -312.80285 -312.80285 0.00060587011 0.0047268544 -0.0023750164 -0.00053422767 -312.80285 0 Loop time of 10.6399 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.798156435 -312.802845296 -312.802845296 Force two-norm initial, final = 0.998173 6.80521e-06 Force max component initial, final = 0.91924 5.73827e-06 Final line search alpha, max atom move = 1 5.73827e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3789 | 9.3789 | 9.3789 | 0.0 | 88.15 Neigh | 0.44913 | 0.44913 | 0.44913 | 0.0 | 4.22 Comm | 0.21776 | 0.21776 | 0.21776 | 0.0 | 2.05 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.01 Other | | 0.5925 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1526778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526778 -312.90865 -312.90865 -183.82022 92.342593 132.76775 -776.57099 -312.90865 0 1526800 -312.91245 -312.91245 11.932098 7.272102 -9.701568 38.225759 -312.91245 0 1526900 -312.91326 -312.91326 -8.3210548 -21.772142 1.8018501 -4.9928719 -312.91326 0 1527000 -312.91331 -312.91331 0.31953427 0.50087608 0.84157911 -0.3838524 -312.91331 0 1527100 -312.91331 -312.91331 -1.1630349 -0.95948328 -1.255103 -1.2745185 -312.91331 0 1527200 -312.91331 -312.91331 -0.26445407 0.0044766505 -0.61384578 -0.18399308 -312.91331 0 1527300 -312.91331 -312.91331 -0.032874068 -0.08256419 0.020626838 -0.036684852 -312.91331 0 1527400 -312.91331 -312.91331 -0.0065629247 -0.003592095 -0.013315838 -0.002780841 -312.91331 0 1527479 -312.91331 -312.91331 0.00096384439 0.0013573597 0.0014647663 6.9407134e-05 -312.91331 0 Loop time of 12.2152 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.908648138 -312.913311613 -312.913311613 Force two-norm initial, final = 0.995063 2.44716e-06 Force max component initial, final = 0.942942 1.77785e-06 Final line search alpha, max atom move = 1 1.77785e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 86.39 Neigh | 0.71949 | 0.71949 | 0.71949 | 0.0 | 5.89 Comm | 0.14291 | 0.14291 | 0.14291 | 0.0 | 1.17 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.01 Other | | 0.7977 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 1527479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527479 -313.00427 -313.00427 -124.81185 7.0214902 196.48161 -577.93864 -313.00427 0 1527500 -313.00656 -313.00656 -7.3917179 -12.440604 -39.991179 30.256629 -313.00656 0 1527600 -313.00747 -313.00747 -1.4516848 3.2918688 12.06402 -19.710944 -313.00747 0 1527700 -313.00753 -313.00753 2.083201 12.870941 -10.374244 3.7529061 -313.00753 0 1527800 -313.00754 -313.00754 1.5803125 -2.1393588 2.2667612 4.613535 -313.00754 0 1527900 -313.00754 -313.00754 -0.34244954 -0.56568793 -0.037855801 -0.4238049 -313.00754 0 1528000 -313.00754 -313.00754 0.036725569 -0.073022721 -0.012513419 0.19571285 -313.00754 0 1528100 -313.00754 -313.00754 0.057154222 0.095941208 -0.081297305 0.15681876 -313.00754 0 1528200 -313.00754 -313.00754 -0.01999971 0.017680787 0.0031922812 -0.080872199 -313.00754 0 1528300 -313.00754 -313.00754 0.00057078752 -0.0074723482 0.00035123031 0.0088334805 -313.00754 0 1528400 -313.00754 -313.00754 4.6698633e-05 9.8121806e-05 6.3216343e-05 -2.1242249e-05 -313.00754 0 1528500 -313.00754 -313.00754 1.2593298e-08 9.9153292e-08 -3.7607625e-08 -2.3765773e-08 -313.00754 0 1528557 -313.00754 -313.00754 2.9624368e-08 1.9701495e-08 4.0307587e-08 2.8864022e-08 -313.00754 0 Loop time of 18.5178 on 1 procs for 1078 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.004269942 -313.007541304 -313.007541304 Force two-norm initial, final = 0.769805 7.06424e-11 Force max component initial, final = 0.70151 4.89048e-11 Final line search alpha, max atom move = 1 4.89048e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.573 | 16.573 | 16.573 | 0.0 | 89.50 Neigh | 0.57879 | 0.57879 | 0.57879 | 0.0 | 3.13 Comm | 0.46821 | 0.46821 | 0.46821 | 0.0 | 2.53 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0023696 | 0.0023696 | 0.0023696 | 0.0 | 0.01 Other | | 0.8951 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1528557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528557 -313.07823 -313.07823 -113.95334 -74.255623 244.07998 -511.68437 -313.07823 0 1528600 -313.08006 -313.08006 9.9750279 -3.1604924 13.374736 19.710841 -313.08006 0 1528700 -313.08018 -313.08018 -2.0692719 -4.3350811 -3.7066489 1.8339144 -313.08018 0 1528800 -313.08018 -313.08018 0.35171119 1.8399246 0.84331177 -1.6281028 -313.08018 0 1528900 -313.08018 -313.08018 -0.0051667495 0.46814292 0.73257429 -1.2162175 -313.08018 0 1529000 -313.08018 -313.08018 0.30328877 0.24490923 0.077694512 0.58726256 -313.08018 0 1529100 -313.08018 -313.08018 0.57867584 0.72563856 0.92109712 0.089291826 -313.08018 0 1529200 -313.08018 -313.08018 0.01451099 0.082411637 0.044141447 -0.083020114 -313.08018 0 1529300 -313.08018 -313.08018 0.027968997 0.001110759 0.011445352 0.071350881 -313.08018 0 1529400 -313.08018 -313.08018 3.2725761e-06 0.00012753023 9.6661684e-05 -0.00021437418 -313.08018 0 1529500 -313.08018 -313.08018 -1.2013035e-06 -1.5497141e-06 -5.5201538e-07 -1.5021811e-06 -313.08018 0 1529600 -313.08018 -313.08018 -2.4753972e-08 -1.9470413e-08 -2.196759e-08 -3.2823913e-08 -313.08018 0 1529652 -313.08018 -313.08018 -2.8386191e-09 -3.8759288e-09 -1.1087285e-08 6.4473565e-09 -313.08018 0 Loop time of 18.6151 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.078234774 -313.080182623 -313.080182623 Force two-norm initial, final = 0.71223 2.94708e-11 Force max component initial, final = 0.620907 1.34487e-11 Final line search alpha, max atom move = 1 1.34487e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.545 | 16.545 | 16.545 | 0.0 | 88.88 Neigh | 0.52319 | 0.52319 | 0.52319 | 0.0 | 2.81 Comm | 0.43072 | 0.43072 | 0.43072 | 0.0 | 2.31 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 0.01 Other | | 1.114 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529652 -313.12441 -313.12441 -53.908929 -139.62842 287.45807 -309.55644 -313.12441 0 1529700 -313.12518 -313.12518 -21.763742 1.8987365 -25.850314 -41.33965 -313.12518 0 1529800 -313.12524 -313.12524 -0.88920123 2.8873858 -13.791235 8.2362457 -313.12524 0 1529900 -313.12525 -313.12525 -2.5537677 -5.2680342 0.026723679 -2.4199927 -313.12525 0 1530000 -313.12525 -313.12525 -1.8944954 -0.87939432 1.3153367 -6.1194287 -313.12525 0 1530100 -313.12525 -313.12525 0.10891722 0.098312676 0.10720521 0.12123378 -313.12525 0 1530200 -313.12525 -313.12525 0.032664766 0.059163642 -0.056126288 0.094956944 -313.12525 0 1530300 -313.12525 -313.12525 0.017306991 0.051077015 -0.0036207336 0.0044646921 -313.12525 0 1530400 -313.12525 -313.12525 -0.017704306 -0.060667751 -0.041152649 0.048707482 -313.12525 0 1530458 -313.12525 -313.12525 -0.0046269369 -0.0014991094 0.013334913 -0.025716614 -313.12525 0 Loop time of 13.9721 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.124407175 -313.12524978 -313.12524978 Force two-norm initial, final = 0.549355 3.52858e-05 Force max component initial, final = 0.375559 3.12042e-05 Final line search alpha, max atom move = 1 3.12042e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.385 | 12.385 | 12.385 | 0.0 | 88.64 Neigh | 0.57183 | 0.57183 | 0.57183 | 0.0 | 4.09 Comm | 0.25809 | 0.25809 | 0.25809 | 0.0 | 1.85 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.01 Other | | 0.7548 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1530458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530458 -313.14168 -313.14168 -19.414705 -229.28012 275.99392 -104.95792 -313.14168 0 1530500 -313.14187 -313.14187 0.2968189 -3.0979061 -0.53649893 4.5248617 -313.14187 0 1530600 -313.14187 -313.14187 0.84414928 1.4368358 2.0949689 -0.99935685 -313.14187 0 1530700 -313.14187 -313.14187 0.24155862 0.9317058 0.53858148 -0.74561142 -313.14187 0 1530800 -313.14187 -313.14187 -0.0396236 0.16847428 -0.1942751 -0.093069977 -313.14187 0 1530900 -313.14187 -313.14187 0.0083336568 0.01611628 0.011876315 -0.0029916254 -313.14187 0 1530995 -313.14187 -313.14187 -0.001814224 0.00087366399 -0.0046764939 -0.001639842 -313.14187 0 Loop time of 8.96335 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.141682843 -313.141872845 -313.141872845 Force two-norm initial, final = 0.455404 6.14674e-06 Force max component initial, final = 0.334809 5.67135e-06 Final line search alpha, max atom move = 1 5.67135e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2689 | 8.2689 | 8.2689 | 0.0 | 92.25 Neigh | 0.10332 | 0.10332 | 0.10332 | 0.0 | 1.15 Comm | 0.20888 | 0.20888 | 0.20888 | 0.0 | 2.33 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.01 Other | | 0.3807 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1530995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530995 -313.13267 -313.13267 -41.640871 -369.66134 230.47097 14.267751 -313.13267 0 1531000 -313.1328 -313.1328 -13.76391 -16.889144 24.438098 -48.840685 -313.1328 0 1531100 -313.1328 -313.1328 0.021357366 0.017581774 -0.018066376 0.064556699 -313.1328 0 1531200 -313.1328 -313.1328 0.00020436982 -0.00041267569 0.0049135587 -0.0038877736 -313.1328 0 1531300 -313.1328 -313.1328 -5.8346473e-06 8.859878e-06 -7.1874017e-06 -1.9176418e-05 -313.1328 0 1531325 -313.1328 -313.1328 -8.3621088e-06 -9.1370408e-06 -1.3456297e-05 -2.4929881e-06 -313.1328 0 Loop time of 5.51671 on 1 procs for 330 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.132673765 -313.132801392 -313.132801392 Force two-norm initial, final = 0.529018 2.78779e-08 Force max component initial, final = 0.448425 1.63182e-08 Final line search alpha, max atom move = 1 1.63182e-08 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.957 | 4.957 | 4.957 | 0.0 | 89.85 Neigh | 0.043555 | 0.043555 | 0.043555 | 0.0 | 0.79 Comm | 0.058789 | 0.058789 | 0.058789 | 0.0 | 1.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.01 Other | | 0.4564 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 1531325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531325 -313.10331 -313.10331 23.365914 -343.72934 262.25055 151.57653 -313.10331 0 1531400 -313.10367 -313.10367 -3.3307934 -4.9596116 -4.670718 -0.36205075 -313.10367 0 1531500 -313.10367 -313.10367 -0.91678021 -0.23879748 -0.11818526 -2.3933579 -313.10367 0 1531600 -313.10367 -313.10367 -0.92512653 -0.25680792 -2.4690728 -0.049498891 -313.10367 0 1531700 -313.10367 -313.10367 -0.31870115 -0.28440215 -0.26836274 -0.40333857 -313.10367 0 1531800 -313.10367 -313.10367 -0.0010531528 0.039474011 -0.055949927 0.013316457 -313.10367 0 1531900 -313.10367 -313.10367 -0.00086095837 -0.00049072065 0.0028253006 -0.004917455 -313.10367 0 1531930 -313.10367 -313.10367 -0.00061852391 -0.0012848509 -0.00032236478 -0.00024835607 -313.10367 0 Loop time of 10.2029 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.10330981 -313.103669911 -313.103669911 Force two-norm initial, final = 0.55941 1.74583e-06 Force max component initial, final = 0.416945 1.55911e-06 Final line search alpha, max atom move = 1 1.55911e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3438 | 9.3438 | 9.3438 | 0.0 | 91.58 Neigh | 0.16262 | 0.16262 | 0.16262 | 0.0 | 1.59 Comm | 0.20517 | 0.20517 | 0.20517 | 0.0 | 2.01 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.01 Other | | 0.4896 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1531930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531930 -313.14085 -313.14085 -99.937021 -0.8353304 -12.327891 -286.64784 -313.14085 0 1532000 -313.14141 -313.14141 2.5100491 -24.210066 0.87868154 30.861532 -313.14141 0 1532100 -313.14144 -313.14144 0.64243516 -1.6793592 1.8141976 1.7924671 -313.14144 0 1532200 -313.14144 -313.14144 -0.71973457 -0.14848246 -1.6280304 -0.38269081 -313.14144 0 1532300 -313.14144 -313.14144 -0.045760953 -0.096582613 0.076972814 -0.11767306 -313.14144 0 1532400 -313.14144 -313.14144 -0.041036571 0.03888931 -0.16883685 0.006837825 -313.14144 0 1532500 -313.14144 -313.14144 -0.0022732949 -7.5975227e-05 -0.0035731129 -0.0031707966 -313.14144 0 1532569 -313.14144 -313.14144 0.0017100679 0.00086529296 0.0038257194 0.00043919141 -313.14144 0 Loop time of 10.8889 on 1 procs for 639 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 = -313.14084977 -313.141437634 -313.141437634 Force two-norm initial, final = 0.358733 6.22811e-06 Force max component initial, final = 0.347716 4.63992e-06 Final line search alpha, max atom move = 1 4.63992e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.796 | 9.796 | 9.796 | 0.0 | 89.96 Neigh | 0.36192 | 0.36192 | 0.36192 | 0.0 | 3.32 Comm | 0.22809 | 0.22809 | 0.22809 | 0.0 | 2.09 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.01 Other | | 0.5011 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1532569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532569 -313.10393 -313.10393 100.07021 -271.36151 306.39845 265.17371 -313.10393 0 1532600 -313.10452 -313.10452 -3.371529 -2.1691711 -3.6144656 -4.3309505 -313.10452 0 1532700 -313.10456 -313.10456 -1.12943 0.065033033 -3.350322 -0.10300098 -313.10456 0 1532800 -313.10456 -313.10456 0.23489467 1.6625832 -1.8315079 0.87360865 -313.10456 0 1532900 -313.10456 -313.10456 -0.047950821 0.50176718 -0.031935521 -0.61368412 -313.10456 0 1533000 -313.10456 -313.10456 0.015938423 -0.16896813 -0.084624288 0.30140769 -313.10456 0 1533100 -313.10456 -313.10456 0.0012283751 -0.0027930406 -0.0010065449 0.0074847109 -313.10456 0 1533200 -313.10456 -313.10456 0.00016000161 0.00015791735 -0.00022631695 0.00054840442 -313.10456 0 1533300 -313.10456 -313.10456 -3.1960122e-07 1.1079288e-06 1.6844902e-06 -3.7512227e-06 -313.10456 0 1533400 -313.10456 -313.10456 -2.5117174e-08 -2.585944e-08 1.160237e-09 -5.065232e-08 -313.10456 0 1533422 -313.10456 -313.10456 -1.5797343e-08 3.3230419e-08 -3.6034688e-08 -4.4587758e-08 -313.10456 0 Loop time of 14.3809 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.103933845 -313.104564705 -313.104564705 Force two-norm initial, final = 0.598009 8.45504e-11 Force max component initial, final = 0.371617 5.4077e-11 Final line search alpha, max atom move = 1 5.4077e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.121 | 13.121 | 13.121 | 0.0 | 91.24 Neigh | 0.25063 | 0.25063 | 0.25063 | 0.0 | 1.74 Comm | 0.29269 | 0.29269 | 0.29269 | 0.0 | 2.04 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.01 Other | | 0.714 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1533422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533422 -313.05958 -313.05958 149.23359 -230.44362 242.57481 435.56959 -313.05958 0 1533500 -313.0607 -313.0607 -3.3121057 -8.0089247 4.3465269 -6.2739192 -313.0607 0 1533600 -313.06072 -313.06072 -2.2662902 -0.039222736 -2.4452998 -4.3143481 -313.06072 0 1533700 -313.06072 -313.06072 0.023482322 0.16394954 0.019161084 -0.11266366 -313.06072 0 1533800 -313.06072 -313.06072 -0.10664779 -0.15179066 -0.15793124 -0.01022147 -313.06072 0 1533889 -313.06072 -313.06072 0.0011833329 0.0016649655 0.0012096489 0.00067538422 -313.06072 0 Loop time of 8.07342 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.059584952 -313.060717062 -313.060717062 Force two-norm initial, final = 0.675274 2.63678e-06 Force max component initial, final = 0.528354 2.02059e-06 Final line search alpha, max atom move = 1 2.02059e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1455 | 7.1455 | 7.1455 | 0.0 | 88.51 Neigh | 0.2306 | 0.2306 | 0.2306 | 0.0 | 2.86 Comm | 0.12626 | 0.12626 | 0.12626 | 0.0 | 1.56 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.01 Other | | 0.5698 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 1533889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533889 -313.01588 -313.01588 40.25567 -316.39845 159.09178 278.07369 -313.01588 0 1533900 -313.01649 -313.01649 7.638533 -1.7411082 2.3084525 22.348255 -313.01649 0 1534000 -313.01664 -313.01664 -2.9984363 -6.8924316 -4.4573612 2.354484 -313.01664 0 1534100 -313.01666 -313.01666 1.0525109 1.4556459 -1.2285579 2.9304447 -313.01666 0 1534200 -313.01666 -313.01666 0.43731536 -1.0796591 2.6499816 -0.25837648 -313.01666 0 1534300 -313.01666 -313.01666 0.89226287 0.57366649 1.1468787 0.95624346 -313.01666 0 1534400 -313.01666 -313.01666 0.13000224 0.11806657 0.043222526 0.22871764 -313.01666 0 1534500 -313.01666 -313.01666 -0.025516888 -0.027142626 -0.019198837 -0.0302092 -313.01666 0 1534600 -313.01666 -313.01666 -0.024547309 -0.025590525 -0.023205532 -0.024845871 -313.01666 0 1534700 -313.01666 -313.01666 -6.5678623e-06 -4.5215948e-05 -5.521881e-05 8.0731171e-05 -313.01666 0 1534795 -313.01666 -313.01666 -1.5501965e-07 5.3894478e-08 -2.4437978e-07 -2.7457366e-07 -313.01666 0 Loop time of 15.2787 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.015884486 -313.016658217 -313.016658217 Force two-norm initial, final = 0.555672 4.53637e-10 Force max component initial, final = 0.38388 3.33105e-10 Final line search alpha, max atom move = 1 3.33105e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.901 | 13.901 | 13.901 | 0.0 | 90.99 Neigh | 0.3414 | 0.3414 | 0.3414 | 0.0 | 2.23 Comm | 0.18526 | 0.18526 | 0.18526 | 0.0 | 1.21 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 0.01 Other | | 0.8481 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1534795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534795 -312.97706 -312.97706 59.75422 -318.13265 116.45502 380.94029 -312.97706 0 1534800 -312.97752 -312.97752 -37.325762 -110.53006 112.66291 -114.11014 -312.97752 0 1534900 -312.97787 -312.97787 -5.699974 4.4600921 -25.282545 3.7225312 -312.97787 0 1535000 -312.97788 -312.97788 0.52631066 -0.52988199 2.2286518 -0.11983785 -312.97788 0 1535100 -312.97788 -312.97788 -0.04360517 -0.10773167 2.5604035 -2.5834873 -312.97788 0 1535200 -312.97788 -312.97788 0.24562403 0.18956341 0.41097266 0.13633603 -312.97788 0 1535300 -312.97788 -312.97788 -0.14043921 0.17698165 -0.34261756 -0.2556817 -312.97788 0 1535359 -312.97788 -312.97788 -0.067020079 -0.071430025 -0.050506715 -0.079123497 -312.97788 0 Loop time of 9.66212 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.977059197 -312.977883107 -312.977883107 Force two-norm initial, final = 0.626084 0.00015041 Force max component initial, final = 0.462239 9.59974e-05 Final line search alpha, max atom move = 1 9.59974e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6733 | 8.6733 | 8.6733 | 0.0 | 89.77 Neigh | 0.3296 | 0.3296 | 0.3296 | 0.0 | 3.41 Comm | 0.13137 | 0.13137 | 0.13137 | 0.0 | 1.36 Output | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.21 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.01 Other | | 0.5059 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1535359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535359 -312.94651 -312.94651 22.935172 -221.02788 63.834009 225.99939 -312.94651 0 1535400 -312.94697 -312.94697 19.162469 0.51480817 35.898747 21.073851 -312.94697 0 1535500 -312.94703 -312.94703 -0.58546297 7.5315177 -2.9902227 -6.2976839 -312.94703 0 1535600 -312.94703 -312.94703 1.6454052 1.4484313 -0.30786893 3.7956533 -312.94703 0 1535700 -312.94703 -312.94703 0.16078803 0.53001138 0.43727284 -0.48492014 -312.94703 0 1535800 -312.94703 -312.94703 0.30049356 0.16663854 0.44953681 0.28530532 -312.94703 0 1535900 -312.94703 -312.94703 0.10435191 0.20135119 0.22898541 -0.11728088 -312.94703 0 1536000 -312.94703 -312.94703 -0.043139881 -0.074374797 0.37538627 -0.43043112 -312.94703 0 1536100 -312.94703 -312.94703 -0.13899343 -0.095369017 -0.15122012 -0.17039115 -312.94703 0 1536200 -312.94703 -312.94703 -0.00014488725 0.0021651271 -0.00066867045 -0.0019311185 -312.94703 0 1536209 -312.94703 -312.94703 0.00071141059 0.015618503 -0.0031902735 -0.010293998 -312.94703 0 Loop time of 14.4372 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.946508995 -312.947034335 -312.947034335 Force two-norm initial, final = 0.398062 2.31574e-05 Force max component initial, final = 0.274264 1.89596e-05 Final line search alpha, max atom move = 1 1.89596e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.086 | 13.086 | 13.086 | 0.0 | 90.64 Neigh | 0.3451 | 0.3451 | 0.3451 | 0.0 | 2.39 Comm | 0.27322 | 0.27322 | 0.27322 | 0.0 | 1.89 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.15 Other | | 0.7101 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 77 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 : 1536209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536209 -312.92639 -312.92639 64.143085 -143.73519 105.41176 230.75269 -312.92639 0 1536300 -312.92667 -312.92667 -15.418583 -16.417894 -17.785309 -12.052546 -312.92667 0 1536400 -312.92667 -312.92667 -0.162273 -0.33044839 -0.93949658 0.78312598 -312.92667 0 1536500 -312.92667 -312.92667 0.12211976 -0.45884942 -1.1996845 2.0248932 -312.92667 0 1536600 -312.92667 -312.92667 0.20546329 -0.012766269 0.3062041 0.32295204 -312.92667 0 1536700 -312.92667 -312.92667 0.073189471 0.080883742 -0.030101852 0.16878652 -312.92667 0 1536800 -312.92667 -312.92667 0.0086515929 0.033596383 0.055023825 -0.062665429 -312.92667 0 1536900 -312.92667 -312.92667 0.056440925 -0.019175511 -0.094327547 0.28282583 -312.92667 0 1537000 -312.92667 -312.92667 0.01706663 -0.083769014 0.07141313 0.063555774 -312.92667 0 1537100 -312.92667 -312.92667 0.046369918 0.067291652 0.06338255 0.0084355515 -312.92667 0 1537200 -312.92667 -312.92667 -0.019406849 -0.010938609 -0.0040341328 -0.043247804 -312.92667 0 Loop time of 16.5358 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.92638773 -312.926671651 -312.926671651 Force two-norm initial, final = 0.35811 6.00873e-05 Force max component initial, final = 0.280063 5.24867e-05 Final line search alpha, max atom move = 1 5.24867e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.053 | 15.053 | 15.053 | 0.0 | 91.03 Neigh | 0.19273 | 0.19273 | 0.19273 | 0.0 | 1.17 Comm | 0.3063 | 0.3063 | 0.3063 | 0.0 | 1.85 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022616 | 0.022616 | 0.022616 | 0.0 | 0.14 Other | | 0.961 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 1537200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537200 -312.91813 -312.91813 36.435761 -22.358187 41.753813 89.911657 -312.91813 0 1537300 -312.9182 -312.9182 3.1704581 3.8258773 3.6387848 2.0467122 -312.9182 0 1537400 -312.91821 -312.91821 1.1414605 4.7596788 -3.1922355 1.8569382 -312.91821 0 1537500 -312.91821 -312.91821 0.54682989 -0.71075652 0.84860874 1.5026374 -312.91821 0 1537600 -312.91821 -312.91821 0.038700509 0.028692526 0.055966782 0.03144222 -312.91821 0 1537700 -312.91821 -312.91821 0.070478724 0.092461757 0.054651045 0.06432337 -312.91821 0 1537800 -312.91821 -312.91821 0.042921419 0.063596695 0.02002045 0.045147113 -312.91821 0 1537891 -312.91821 -312.91821 -0.02457291 -0.011402573 -0.038012236 -0.024303921 -312.91821 0 Loop time of 11.5211 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.918125871 -312.918210687 -312.918210687 Force two-norm initial, final = 0.125777 6.66994e-05 Force max component initial, final = 0.109135 4.61422e-05 Final line search alpha, max atom move = 1 4.61422e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 91.48 Neigh | 0.17668 | 0.17668 | 0.17668 | 0.0 | 1.53 Comm | 0.21693 | 0.21693 | 0.21693 | 0.0 | 1.88 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.034213 | 0.034213 | 0.034213 | 0.0 | 0.30 Other | | 0.5538 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537891 -312.9235 -312.9235 -21.519575 -14.59778 -15.744817 -34.216127 -312.9235 0 1537900 -312.92351 -312.92351 1.8806511 1.9289606 1.4377544 2.2752384 -312.92351 0 1538000 -312.92351 -312.92351 0.23498209 -0.35737552 -0.17406281 1.2363846 -312.92351 0 1538100 -312.92351 -312.92351 -0.5086655 -1.199104 -0.38865873 0.061766263 -312.92351 0 1538200 -312.92351 -312.92351 0.43970586 -0.064196849 1.0137727 0.36954171 -312.92351 0 1538300 -312.92351 -312.92351 -0.0055642356 -0.0058887338 -0.0050375246 -0.0057664484 -312.92351 0 1538365 -312.92351 -312.92351 0.0005941557 0.0015344341 0.00013385467 0.00011417835 -312.92351 0 Loop time of 7.86735 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.92350038 -312.923513282 -312.923513282 Force two-norm initial, final = 0.0509522 1.9085e-06 Force max component initial, final = 0.0415351 1.86262e-06 Final line search alpha, max atom move = 1 1.86262e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2018 | 7.2018 | 7.2018 | 0.0 | 91.54 Neigh | 0.04372 | 0.04372 | 0.04372 | 0.0 | 0.56 Comm | 0.11827 | 0.11827 | 0.11827 | 0.0 | 1.50 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.01 Other | | 0.5022 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538365 -312.94165 -312.94165 -50.795586 62.411257 -75.073946 -139.72407 -312.94165 0 1538400 -312.94178 -312.94178 16.199649 4.2534062 13.935002 30.410539 -312.94178 0 1538500 -312.94179 -312.94179 -1.4701701 1.9149793 -0.90560457 -5.419885 -312.94179 0 1538600 -312.94179 -312.94179 -0.058841099 0.072488836 -0.6007199 0.35170777 -312.94179 0 1538700 -312.94179 -312.94179 0.19983347 0.017123657 0.19188366 0.3904931 -312.94179 0 1538800 -312.94179 -312.94179 -0.13662843 -0.20623537 -0.072266191 -0.13138372 -312.94179 0 1538900 -312.94179 -312.94179 -0.10447839 -0.12932631 -0.20984421 0.025735363 -312.94179 0 1539000 -312.94179 -312.94179 -0.018795621 -0.12248151 -0.031915045 0.098009696 -312.94179 0 1539100 -312.94179 -312.94179 -0.013465457 -0.014042737 -0.015987623 -0.01036601 -312.94179 0 1539155 -312.94179 -312.94179 0.00042952809 0.00032583988 0.0005278494 0.00043489498 -312.94179 0 Loop time of 13.0253 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 = -312.941654051 -312.941794151 -312.941794151 Force two-norm initial, final = 0.211092 9.39226e-07 Force max component initial, final = 0.169607 6.40725e-07 Final line search alpha, max atom move = 1 6.40725e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 91.94 Neigh | 0.052776 | 0.052776 | 0.052776 | 0.0 | 0.41 Comm | 0.26114 | 0.26114 | 0.26114 | 0.0 | 2.00 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.01 Other | | 0.7333 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539155 -312.97131 -312.97131 -64.63311 141.96546 -124.43391 -211.43088 -312.97131 0 1539200 -312.9716 -312.9716 -6.7953716 -14.362171 -16.437576 10.413633 -312.9716 0 1539300 -312.97163 -312.97163 -1.5254232 -2.9567949 -7.4630634 5.8435888 -312.97163 0 1539400 -312.97164 -312.97164 -0.13793524 1.4243053 -1.07132 -0.76679103 -312.97164 0 1539500 -312.97164 -312.97164 0.34391027 1.3088061 0.32207296 -0.59914825 -312.97164 0 1539600 -312.97164 -312.97164 -0.15031675 -0.031476161 -0.10886768 -0.31060641 -312.97164 0 1539700 -312.97164 -312.97164 0.057876229 -0.021381906 -0.018604224 0.21361482 -312.97164 0 1539800 -312.97164 -312.97164 -0.0092286584 0.047295811 0.090541368 -0.16552315 -312.97164 0 1539900 -312.97164 -312.97164 -0.091801901 0.051718848 -0.16275029 -0.16437426 -312.97164 0 1540000 -312.97164 -312.97164 -0.022935969 -0.024589764 -0.023915934 -0.020302208 -312.97164 0 1540100 -312.97164 -312.97164 -0.032759324 -0.063945132 0.00081927681 -0.035152118 -312.97164 0 1540200 -312.97164 -312.97164 -0.0099349987 -0.010368313 -0.020848351 0.0014116674 -312.97164 0 1540300 -312.97164 -312.97164 4.6772941e-06 7.5773359e-06 -4.6204582e-07 6.9165923e-06 -312.97164 0 1540400 -312.97164 -312.97164 2.567278e-07 2.1427657e-07 3.2903543e-07 2.2687141e-07 -312.97164 0 1540473 -312.97164 -312.97164 2.9524916e-09 -3.313718e-09 1.8017043e-08 -5.8458503e-09 -312.97164 0 Loop time of 22.0503 on 1 procs for 1318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.971308079 -312.971638292 -312.971638292 Force two-norm initial, final = 0.35041 2.44003e-11 Force max component initial, final = 0.256631 2.18688e-11 Final line search alpha, max atom move = 1 2.18688e-11 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.004 | 20.004 | 20.004 | 0.0 | 90.72 Neigh | 0.39018 | 0.39018 | 0.39018 | 0.0 | 1.77 Comm | 0.40272 | 0.40272 | 0.40272 | 0.0 | 1.83 Output | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.00 Modify | 0.080229 | 0.080229 | 0.080229 | 0.0 | 0.36 Other | | 1.172 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 78 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 : 1540473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540473 -313.01007 -313.01007 -48.401849 253.99433 -162.01339 -237.18649 -313.01007 0 1540500 -313.01052 -313.01052 -6.0105319 11.106523 -8.6729181 -20.4652 -313.01052 0 1540600 -313.01057 -313.01057 0.041208133 2.2762694 -1.4883131 -0.66433189 -313.01057 0 1540700 -313.01057 -313.01057 -0.21390593 -0.21152491 -0.17011562 -0.26007726 -313.01057 0 1540800 -313.01057 -313.01057 0.018851391 -0.080563463 0.055935695 0.081181943 -313.01057 0 1540900 -313.01057 -313.01057 -0.00033126943 0.0018663254 -0.0033509375 0.00049080389 -313.01057 0 1540917 -313.01057 -313.01057 3.8944009e-05 -0.0011239372 0.0013406077 -9.9838387e-05 -313.01057 0 Loop time of 7.69955 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.010067438 -313.010571739 -313.010571739 Force two-norm initial, final = 0.472894 2.2196e-06 Force max component initial, final = 0.308266 1.62718e-06 Final line search alpha, max atom move = 1 1.62718e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7197 | 6.7197 | 6.7197 | 0.0 | 87.27 Neigh | 0.28477 | 0.28477 | 0.28477 | 0.0 | 3.70 Comm | 0.21917 | 0.21917 | 0.21917 | 0.0 | 2.85 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.01 Other | | 0.4747 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 1540917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540917 -313.0543 -313.0543 -81.410976 273.86415 -217.91043 -300.18665 -313.0543 0 1541000 -313.05504 -313.05504 0.57589821 9.5010134 0.30331322 -8.076632 -313.05504 0 1541100 -313.05506 -313.05506 1.4935644 0.29440979 3.2723765 0.91390682 -313.05506 0 1541200 -313.05506 -313.05506 0.25512634 0.19262254 -0.0033440959 0.57610057 -313.05506 0 1541300 -313.05506 -313.05506 -0.033988723 0.29391796 -0.29575476 -0.10012937 -313.05506 0 1541400 -313.05506 -313.05506 0.046581538 -0.074429735 0.18431725 0.029857094 -313.05506 0 1541500 -313.05506 -313.05506 -0.066363609 -0.036990089 -0.096445755 -0.065654982 -313.05506 0 1541600 -313.05506 -313.05506 0.012821062 0.015345118 -0.010496714 0.033614781 -313.05506 0 1541700 -313.05506 -313.05506 -3.193663e-06 3.9318435e-06 3.9030307e-06 -1.7415863e-05 -313.05506 0 1541767 -313.05506 -313.05506 4.0642006e-07 2.4729791e-06 1.7955795e-06 -3.0492984e-06 -313.05506 0 Loop time of 14.4326 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.054299976 -313.05506051 -313.05506051 Force two-norm initial, final = 0.568286 7.68723e-09 Force max component initial, final = 0.364303 3.7008e-09 Final line search alpha, max atom move = 1 3.7008e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.904 | 12.904 | 12.904 | 0.0 | 89.41 Neigh | 0.36118 | 0.36118 | 0.36118 | 0.0 | 2.50 Comm | 0.31754 | 0.31754 | 0.31754 | 0.0 | 2.20 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.02237 | 0.02237 | 0.02237 | 0.0 | 0.15 Other | | 0.8276 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541767 -313.10025 -313.10025 -96.893797 279.35917 -261.45171 -308.58885 -313.10025 0 1541800 -313.10097 -313.10097 -31.342741 -8.1308013 -66.063875 -19.833545 -313.10097 0 1541900 -313.10106 -313.10106 2.1715311 9.8452893 -3.1519631 -0.17873278 -313.10106 0 1542000 -313.10107 -313.10107 0.38564513 1.8208273 -0.4764147 -0.18747719 -313.10107 0 1542100 -313.10107 -313.10107 0.26263877 0.94288836 0.45488901 -0.60986107 -313.10107 0 1542200 -313.10107 -313.10107 -0.062687862 -0.13052394 0.11565403 -0.17319367 -313.10107 0 1542300 -313.10107 -313.10107 0.002916607 -0.0038254954 0.013748264 -0.001172948 -313.10107 0 1542400 -313.10107 -313.10107 0.0011487228 0.0059643452 -0.0016500958 -0.00086808098 -313.10107 0 1542500 -313.10107 -313.10107 1.8347262e-05 0.00010262278 -0.00015682657 0.00010924557 -313.10107 0 1542600 -313.10107 -313.10107 -3.5681509e-08 -8.8303188e-08 -1.1726189e-07 9.852055e-08 -313.10107 0 1542612 -313.10107 -313.10107 -5.2078317e-08 -7.3978272e-08 -6.9103243e-08 -1.3153436e-08 -313.10107 0 Loop time of 14.2358 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.100249246 -313.101069311 -313.101069311 Force two-norm initial, final = 0.605253 1.24494e-10 Force max component initial, final = 0.37445 8.97295e-11 Final line search alpha, max atom move = 1 8.97295e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.759 | 12.759 | 12.759 | 0.0 | 89.63 Neigh | 0.27913 | 0.27913 | 0.27913 | 0.0 | 1.96 Comm | 0.33989 | 0.33989 | 0.33989 | 0.0 | 2.39 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.01 Other | | 0.8555 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 54 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 : 1542612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542612 -313.14086 -313.14086 -62.457379 339.12775 -280.8699 -245.62999 -313.14086 0 1542700 -313.14148 -313.14148 13.800092 7.7022485 10.364953 23.333075 -313.14148 0 1542800 -313.14149 -313.14149 -0.53398136 -1.6653641 -0.79159096 0.85501093 -313.14149 0 1542900 -313.14149 -313.14149 -0.49817629 -0.32560824 -0.62270722 -0.54621342 -313.14149 0 1543000 -313.14149 -313.14149 0.094181544 0.0030768186 0.39325989 -0.11379208 -313.14149 0 1543100 -313.14149 -313.14149 -0.0015869037 -0.013440092 -0.0001733432 0.0088527239 -313.14149 0 1543119 -313.14149 -313.14149 0.0018809067 0.0019823454 0.0014188436 0.002241531 -313.14149 0 Loop time of 8.64876 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.140859995 -313.141494849 -313.141494849 Force two-norm initial, final = 0.618202 5.83769e-06 Force max component initial, final = 0.411452 2.71977e-06 Final line search alpha, max atom move = 1 2.71977e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6769 | 7.6769 | 7.6769 | 0.0 | 88.76 Neigh | 0.26435 | 0.26435 | 0.26435 | 0.0 | 3.06 Comm | 0.091259 | 0.091259 | 0.091259 | 0.0 | 1.06 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.25 Other | | 0.5945 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543119 -313.1698 -313.1698 -88.425362 310.65203 -302.23701 -273.69111 -313.1698 0 1543200 -313.17032 -313.17032 8.4009878 18.152824 6.6456834 0.40445653 -313.17032 0 1543300 -313.17033 -313.17033 1.1844388 2.195906 0.17137321 1.1860372 -313.17033 0 1543400 -313.17033 -313.17033 0.18645806 0.37017541 -0.10847781 0.29767658 -313.17033 0 1543500 -313.17033 -313.17033 -0.0045885877 -0.011467215 -0.080495514 0.078196966 -313.17033 0 1543523 -313.17033 -313.17033 0.00010453039 5.3772207e-05 -0.001846035 0.0021058539 -313.17033 0 Loop time of 6.96633 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.169803192 -313.170334983 -313.170334983 Force two-norm initial, final = 0.625651 7.62478e-06 Force max component initial, final = 0.376871 2.55488e-06 Final line search alpha, max atom move = 1 2.55488e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1838 | 6.1838 | 6.1838 | 0.0 | 88.77 Neigh | 0.22035 | 0.22035 | 0.22035 | 0.0 | 3.16 Comm | 0.17916 | 0.17916 | 0.17916 | 0.0 | 2.57 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.01 Other | | 0.3819 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 52 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 : 1543523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543523 -313.18053 -313.18053 1.266713 355.19041 -292.7114 -58.678866 -313.18053 0 1543600 -313.1807 -313.1807 -4.6080482 -0.96831824 -9.7121522 -3.143674 -313.1807 0 1543700 -313.1807 -313.1807 -0.90034144 -2.4487816 -2.2214049 1.9691622 -313.1807 0 1543800 -313.1807 -313.1807 -0.044182496 -0.0091674677 0.097220078 -0.2206001 -313.1807 0 1543900 -313.1807 -313.1807 0.0019846169 0.0076167466 0.0058883832 -0.0075512791 -313.1807 0 1544000 -313.1807 -313.1807 0.00074760699 0.0017002253 0.00040515887 0.00013743685 -313.1807 0 1544100 -313.1807 -313.1807 6.9063859e-06 -2.6823548e-05 -2.920224e-05 7.6744947e-05 -313.1807 0 1544200 -313.1807 -313.1807 9.4519368e-07 1.2890993e-06 -5.2399717e-07 2.070479e-06 -313.1807 0 1544255 -313.1807 -313.1807 -1.5868605e-08 1.2849619e-08 -5.7756266e-08 -2.6991682e-09 -313.1807 0 Loop time of 12.2626 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.180529496 -313.1807046 -313.1807046 Force two-norm initial, final = 0.563416 1.2168e-10 Force max component initial, final = 0.430852 7.0081e-11 Final line search alpha, max atom move = 1 7.0081e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.098 | 11.098 | 11.098 | 0.0 | 90.50 Neigh | 0.20456 | 0.20456 | 0.20456 | 0.0 | 1.67 Comm | 0.2638 | 0.2638 | 0.2638 | 0.0 | 2.15 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.15 Other | | 0.6783 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544255 -313.16723 -313.16723 -10.489256 274.16402 -291.32698 -14.304808 -313.16723 0 1544300 -313.16741 -313.16741 -1.3259612 -6.1324466 2.3064536 -0.15189054 -313.16741 0 1544400 -313.16742 -313.16742 4.1375718 2.0394632 8.6508412 1.7224111 -313.16742 0 1544500 -313.16742 -313.16742 0.85622992 3.8246432 -1.7768021 0.5208487 -313.16742 0 1544600 -313.16743 -313.16743 -0.20259042 -0.11416395 0.32575414 -0.81936145 -313.16743 0 1544700 -313.16743 -313.16743 -0.04477109 -0.063059855 -0.087509047 0.016255631 -313.16743 0 1544800 -313.16743 -313.16743 0.019693635 0.037939607 0.035922015 -0.014780717 -313.16743 0 1544900 -313.16743 -313.16743 0.011156376 -0.005352459 -0.0061246483 0.044946235 -313.16743 0 1545000 -313.16743 -313.16743 0.0019229237 0.023140041 0.015100933 -0.032472203 -313.16743 0 1545004 -313.16743 -313.16743 -0.0011693893 -0.0017638108 -0.0054262728 0.0036819157 -313.16743 0 Loop time of 12.5331 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.167233318 -313.167425897 -313.167425897 Force two-norm initial, final = 0.486764 1.39881e-05 Force max component initial, final = 0.353385 6.58397e-06 Final line search alpha, max atom move = 1 6.58397e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.583 | 11.583 | 11.583 | 0.0 | 92.42 Neigh | 0.20254 | 0.20254 | 0.20254 | 0.0 | 1.62 Comm | 0.23201 | 0.23201 | 0.23201 | 0.0 | 1.85 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.18 Other | | 0.4931 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 1545004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545004 -313.12558 -313.12558 91.824822 201.32865 -277.06468 351.2105 -313.12558 0 1545100 -313.12641 -313.12641 9.4287599 16.471966 7.694986 4.1193278 -313.12641 0 1545200 -313.12643 -313.12643 0.159259 0.22779704 -0.064584882 0.31456484 -313.12643 0 1545300 -313.12643 -313.12643 0.28804248 1.6073458 0.68034368 -1.423562 -313.12643 0 1545400 -313.12643 -313.12643 -1.6368901e-05 0.012247735 -0.015602031 0.0033051895 -313.12643 0 1545500 -313.12643 -313.12643 -2.8990552e-05 -0.00030472752 -0.00025731957 0.00047507544 -313.12643 0 1545600 -313.12643 -313.12643 -3.7677343e-06 -1.2505496e-05 2.7820894e-06 -1.5797965e-06 -313.12643 0 1545675 -313.12643 -313.12643 -1.826427e-06 -2.1530508e-06 -2.6511303e-06 -6.7509991e-07 -313.12643 0 Loop time of 11.3737 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.125576277 -313.126430408 -313.126430408 Force two-norm initial, final = 0.603134 4.23198e-09 Force max component initial, final = 0.426018 3.2171e-09 Final line search alpha, max atom move = 1 3.2171e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.013 | 10.013 | 10.013 | 0.0 | 88.03 Neigh | 0.3148 | 0.3148 | 0.3148 | 0.0 | 2.77 Comm | 0.25444 | 0.25444 | 0.25444 | 0.0 | 2.24 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.01 Other | | 0.79 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 Neighbor list builds = 63 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 : 1545675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545675 -313.05584 -313.05584 113.76226 136.22572 -251.89237 456.95345 -313.05584 0 1545700 -313.05737 -313.05737 79.500454 21.785633 124.2998 92.41593 -313.05737 0 1545800 -313.05757 -313.05757 -3.2894792 -6.9836433 2.4415916 -5.3263859 -313.05757 0 1545900 -313.05758 -313.05758 -0.93845244 -1.9276831 -0.34188947 -0.54578475 -313.05758 0 1546000 -313.05758 -313.05758 0.38755292 -0.40218354 0.68229053 0.88255177 -313.05758 0 1546100 -313.05758 -313.05758 -0.0092945143 -0.04081321 -0.0098914698 0.022821137 -313.05758 0 1546200 -313.05758 -313.05758 -0.0014649288 -0.0050138749 -0.0013435723 0.0019626609 -313.05758 0 1546251 -313.05758 -313.05758 0.0013074777 -0.00059779578 0.0013531989 0.0031670298 -313.05758 0 Loop time of 9.96822 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.055841669 -313.05758137 -313.05758137 Force two-norm initial, final = 0.673276 4.25335e-06 Force max component initial, final = 0.554352 3.84153e-06 Final line search alpha, max atom move = 1 3.84153e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6486 | 8.6486 | 8.6486 | 0.0 | 86.76 Neigh | 0.47031 | 0.47031 | 0.47031 | 0.0 | 4.72 Comm | 0.28383 | 0.28383 | 0.28383 | 0.0 | 2.85 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.01 Other | | 0.5638 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 1546251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546251 -312.96218 -312.96218 170.45875 84.01472 -198.38294 625.74448 -312.96218 0 1546300 -312.96508 -312.96508 4.3296226 7.3635604 3.623935 2.0013723 -312.96508 0 1546400 -312.96521 -312.96521 -0.29557385 -0.33400549 0.31465429 -0.86737036 -312.96521 0 1546500 -312.96521 -312.96521 0.15936672 1.1755708 -0.46920605 -0.22826461 -312.96521 0 1546600 -312.96521 -312.96521 -0.062951493 0.1011858 -0.083366833 -0.20667345 -312.96521 0 1546664 -312.96521 -312.96521 0.00046744197 0.00014358828 0.0015565639 -0.00029782625 -312.96521 0 Loop time of 7.18156 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.962179666 -312.965214502 -312.965214502 Force two-norm initial, final = 0.832292 5.42272e-06 Force max component initial, final = 0.759279 1.88948e-06 Final line search alpha, max atom move = 1 1.88948e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2909 | 6.2909 | 6.2909 | 0.0 | 87.60 Neigh | 0.39942 | 0.39942 | 0.39942 | 0.0 | 5.56 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 1.72 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.01 Other | | 0.3667 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 1546664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546664 -312.84927 -312.84927 169.33853 -60.191118 -188.52736 756.73406 -312.84927 0 1546700 -312.85326 -312.85326 16.364785 23.598483 -2.7010044 28.196877 -312.85326 0 1546800 -312.85357 -312.85357 2.8103944 16.295748 -12.882852 5.0182867 -312.85357 0 1546900 -312.85358 -312.85358 2.8036634 1.8170218 -0.13692502 6.7308935 -312.85358 0 1547000 -312.85358 -312.85358 0.47986853 0.335145 0.4779753 0.62648529 -312.85358 0 1547100 -312.85358 -312.85358 0.01229013 0.13787107 0.031114924 -0.1321156 -312.85358 0 1547200 -312.85358 -312.85358 0.00030202446 0.00038589241 0.00025451681 0.00026566416 -312.85358 0 1547300 -312.85358 -312.85358 2.8466185e-05 2.1912846e-05 3.1695883e-05 3.1789825e-05 -312.85358 0 1547400 -312.85358 -312.85358 -1.0103282e-07 -7.3731127e-07 -4.8588978e-07 9.2010259e-07 -312.85358 0 1547490 -312.85358 -312.85358 8.1555937e-11 -2.0638982e-09 -1.5368941e-09 3.8454601e-09 -312.85358 0 Loop time of 14.0719 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.849265246 -312.853581487 -312.853581487 Force two-norm initial, final = 0.985246 6.13793e-12 Force max component initial, final = 0.918436 4.66617e-12 Final line search alpha, max atom move = 1 4.66617e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.617 | 12.617 | 12.617 | 0.0 | 89.66 Neigh | 0.40518 | 0.40518 | 0.40518 | 0.0 | 2.88 Comm | 0.18312 | 0.18312 | 0.18312 | 0.0 | 1.30 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.16 Other | | 0.8443 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 1547490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547490 -312.72364 -312.72364 187.95767 -140.11842 -152.33684 856.32828 -312.72364 0 1547500 -312.72773 -312.72773 -44.787624 -66.683373 -173.65405 105.97455 -312.72773 0 1547600 -312.72896 -312.72896 1.6662572 -2.2727361 4.5311257 2.7403821 -312.72896 0 1547700 -312.72897 -312.72897 0.45127388 0.25714087 0.43183992 0.66484087 -312.72897 0 1547800 -312.72897 -312.72897 0.5056534 1.2915469 -0.19819 0.42360331 -312.72897 0 1547900 -312.72897 -312.72897 0.023932131 -0.0030936232 0.013845291 0.061044725 -312.72897 0 1548000 -312.72897 -312.72897 -0.0085499358 0.062727314 -0.082750995 -0.0056261262 -312.72897 0 1548024 -312.72897 -312.72897 -0.0036937222 -0.0060379582 -0.0028516921 -0.0021915162 -312.72897 0 Loop time of 9.23431 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.723640172 -312.728971116 -312.728971116 Force two-norm initial, final = 1.10966 1.21705e-05 Force max component initial, final = 1.03956 7.33326e-06 Final line search alpha, max atom move = 1 7.33326e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.02 | 8.02 | 8.02 | 0.0 | 86.85 Neigh | 0.45524 | 0.45524 | 0.45524 | 0.0 | 4.93 Comm | 0.13496 | 0.13496 | 0.13496 | 0.0 | 1.46 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.01 Other | | 0.6226 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25238 ave 25238 max 25238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25238 Ave neighs/atom = 217.569 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 : 1548024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548024 -312.59237 -312.59237 171.17025 -239.89654 -127.81496 881.22224 -312.59237 0 1548100 -312.59795 -312.59795 17.52354 -30.433426 23.800632 59.203412 -312.59795 0 1548200 -312.598 -312.598 -0.95712892 0.4747655 -1.9033769 -1.4427753 -312.598 0 1548300 -312.598 -312.598 0.45036349 2.1888326 0.86381448 -1.7015566 -312.598 0 1548400 -312.598 -312.598 0.014034503 -0.087541243 0.112194 0.017450756 -312.598 0 1548500 -312.598 -312.598 0.002709335 0.0023713565 0.00089839493 0.0048582537 -312.598 0 1548508 -312.598 -312.598 0.0023005958 0.012445377 0.0049212989 -0.010464889 -312.598 0 Loop time of 8.45629 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.592368235 -312.598004991 -312.598004991 Force two-norm initial, final = 1.1617 2.06687e-05 Force max component initial, final = 1.07008 1.51202e-05 Final line search alpha, max atom move = 1 1.51202e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2716 | 7.2716 | 7.2716 | 0.0 | 85.99 Neigh | 0.49089 | 0.49089 | 0.49089 | 0.0 | 5.80 Comm | 0.18698 | 0.18698 | 0.18698 | 0.0 | 2.21 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.01 Other | | 0.5055 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 1548508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548508 -312.46091 -312.46091 174.39951 -274.04945 -97.727044 894.97501 -312.46091 0 1548600 -312.46647 -312.46647 6.0414101 16.681658 7.854075 -6.4115029 -312.46647 0 1548700 -312.46652 -312.46652 1.3027106 1.8728315 2.9126591 -0.87735887 -312.46652 0 1548800 -312.46652 -312.46652 0.11577233 -0.27201393 -1.3551461 1.9744771 -312.46652 0 1548900 -312.46652 -312.46652 -0.1045014 0.37990502 0.40154688 -1.0949561 -312.46652 0 1549000 -312.46652 -312.46652 -0.087448657 0.0091746367 0.089181408 -0.36070202 -312.46652 0 1549100 -312.46652 -312.46652 -0.067226788 0.041337671 -0.10700479 -0.13601325 -312.46652 0 1549200 -312.46652 -312.46652 -0.077023175 -0.094053424 -0.0776992 -0.059316902 -312.46652 0 1549300 -312.46652 -312.46652 -0.00040758641 -0.00048341849 0.0014837363 -0.0022230771 -312.46652 0 1549400 -312.46652 -312.46652 -4.2280203e-06 -8.1780126e-06 -5.6662372e-07 -3.9394246e-06 -312.46652 0 1549492 -312.46652 -312.46652 5.5429635e-09 1.1247606e-08 1.9389234e-09 3.4423611e-09 -312.46652 0 Loop time of 16.7068 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.460909151 -312.466524876 -312.466524876 Force two-norm initial, final = 1.1843 1.93341e-11 Force max component initial, final = 1.08707 1.36689e-11 Final line search alpha, max atom move = 1 1.36689e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.095 | 15.095 | 15.095 | 0.0 | 90.36 Neigh | 0.41061 | 0.41061 | 0.41061 | 0.0 | 2.46 Comm | 0.36979 | 0.36979 | 0.36979 | 0.0 | 2.21 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0023425 | 0.0023425 | 0.0023425 | 0.0 | 0.01 Other | | 0.8282 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 1549492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549492 -312.33503 -312.33503 169.85737 -285.95885 -72.286461 867.81742 -312.33503 0 1549500 -312.33889 -312.33889 -237.81946 -13.961706 -432.08618 -267.41048 -312.33889 0 1549600 -312.34013 -312.34013 -3.630652 0.66330873 1.4181375 -12.973402 -312.34013 0 1549700 -312.34015 -312.34015 1.5046328 1.3113599 1.5318258 1.6707127 -312.34015 0 1549800 -312.34016 -312.34016 -0.31839814 -2.0865391 0.027237344 1.1041074 -312.34016 0 1549900 -312.34016 -312.34016 -0.036490514 -0.032094881 -0.026888117 -0.050488543 -312.34016 0 1550000 -312.34016 -312.34016 -0.0047647337 -0.0039672279 -0.0046903391 -0.0056366341 -312.34016 0 1550100 -312.34016 -312.34016 -2.7897239e-05 -0.00012698295 0.00013406404 -9.0772804e-05 -312.34016 0 1550200 -312.34016 -312.34016 2.8620118e-09 1.7779106e-06 -1.1757453e-06 -5.9357926e-07 -312.34016 0 1550300 -312.34016 -312.34016 -9.9702719e-09 -1.483395e-08 -1.588233e-08 8.0546498e-10 -312.34016 0 1550309 -312.34016 -312.34016 -2.0681015e-09 1.1106119e-09 2.8305183e-09 -1.0145435e-08 -312.34016 0 Loop time of 14.0297 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.335033717 -312.340156201 -312.340156201 Force two-norm initial, final = 1.15242 2.41277e-11 Force max component initial, final = 1.05437 1.23241e-11 Final line search alpha, max atom move = 1 1.23241e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.443 | 12.443 | 12.443 | 0.0 | 88.69 Neigh | 0.58988 | 0.58988 | 0.58988 | 0.0 | 4.20 Comm | 0.26085 | 0.26085 | 0.26085 | 0.0 | 1.86 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.018229 | 0.018229 | 0.018229 | 0.0 | 0.13 Other | | 0.7176 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 1550309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550309 -312.22001 -312.22001 250.93924 -199.17593 40.947015 911.04664 -312.22001 0 1550400 -312.22512 -312.22512 -10.314792 -18.515832 1.7218731 -14.150418 -312.22512 0 1550500 -312.22518 -312.22518 0.68441252 2.2402644 0.71447025 -0.9014971 -312.22518 0 1550600 -312.22518 -312.22518 0.26504273 0.089490754 -0.1213628 0.82700023 -312.22518 0 1550700 -312.22518 -312.22518 -0.0437062 0.054802912 0.073968381 -0.25988989 -312.22518 0 1550800 -312.22518 -312.22518 -0.18341249 -0.12960913 -0.24426762 -0.17636073 -312.22518 0 1550875 -312.22518 -312.22518 0.021684792 0.016468286 0.034363991 0.014222097 -312.22518 0 Loop time of 9.84527 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.220013447 -312.225179083 -312.225179083 Force two-norm initial, final = 1.1686 6.65306e-05 Force max component initial, final = 1.10721 4.17765e-05 Final line search alpha, max atom move = 1 4.17765e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6272 | 8.6272 | 8.6272 | 0.0 | 87.63 Neigh | 0.51057 | 0.51057 | 0.51057 | 0.0 | 5.19 Comm | 0.23149 | 0.23149 | 0.23149 | 0.0 | 2.35 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.01 Other | | 0.4745 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 95 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 : 1550875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550875 -312.12191 -312.12191 189.18861 -205.61735 8.1882014 764.99499 -312.12191 0 1550900 -312.12525 -312.12525 -14.619166 51.695212 -63.605552 -31.947156 -312.12525 0 1551000 -312.12563 -312.12563 7.8243244 10.432086 15.575621 -2.5347338 -312.12563 0 1551100 -312.12565 -312.12565 4.0819426 9.3599436 3.4242729 -0.53838851 -312.12565 0 1551200 -312.12566 -312.12566 -0.84580575 -2.274597 -0.14008031 -0.12273989 -312.12566 0 1551300 -312.12566 -312.12566 -0.25159531 0.0081521893 -0.58067907 -0.18225906 -312.12566 0 1551400 -312.12566 -312.12566 0.24935873 0.63923627 0.89674712 -0.7879072 -312.12566 0 1551500 -312.12566 -312.12566 0.040391445 0.037689453 0.04353571 0.039949172 -312.12566 0 1551600 -312.12566 -312.12566 0.010621446 0.030467414 0.023317885 -0.02192096 -312.12566 0 1551619 -312.12566 -312.12566 -0.00011393062 0.0046577699 -0.0071169412 0.0021173794 -312.12566 0 Loop time of 12.8125 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.121905078 -312.125660745 -312.125660745 Force two-norm initial, final = 0.993202 1.15513e-05 Force max component initial, final = 0.930108 8.65553e-06 Final line search alpha, max atom move = 1 8.65553e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.304 | 11.304 | 11.304 | 0.0 | 88.22 Neigh | 0.50365 | 0.50365 | 0.50365 | 0.0 | 3.93 Comm | 0.31425 | 0.31425 | 0.31425 | 0.0 | 2.45 Output | 0.020675 | 0.020675 | 0.020675 | 0.0 | 0.16 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.01 Other | | 0.6686 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 1551619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551619 -312.04043 -312.04043 112.89273 -217.38699 -25.36764 581.43282 -312.04043 0 1551700 -312.04264 -312.04264 -1.517309 -3.9538722 5.8521934 -6.4502483 -312.04264 0 1551800 -312.04266 -312.04266 -1.5328017 -2.5550653 0.94303913 -2.986379 -312.04266 0 1551900 -312.04266 -312.04266 0.20433979 1.0453145 0.69532975 -1.1276249 -312.04266 0 1552000 -312.04266 -312.04266 0.050177616 0.084117467 0.015501703 0.050913677 -312.04266 0 1552100 -312.04266 -312.04266 3.7450813e-05 0.00034236413 4.7298244e-05 -0.00027730993 -312.04266 0 1552200 -312.04266 -312.04266 2.8602118e-05 2.9439446e-05 3.6595079e-05 1.9771829e-05 -312.04266 0 1552300 -312.04266 -312.04266 2.3288036e-08 1.8698907e-07 -2.3166225e-08 -9.395874e-08 -312.04266 0 1552400 -312.04266 -312.04266 1.2020294e-09 1.2762063e-08 -1.5898976e-08 6.7430017e-09 -312.04266 0 1552421 -312.04266 -312.04266 -9.2332325e-09 -5.8949456e-09 -2.8106479e-08 6.3017273e-09 -312.04266 0 Loop time of 13.5539 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.040429895 -312.042661368 -312.042661368 Force two-norm initial, final = 0.780504 3.81879e-11 Force max component initial, final = 0.707186 3.41903e-11 Final line search alpha, max atom move = 1 3.41903e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.053 | 12.053 | 12.053 | 0.0 | 88.93 Neigh | 0.35906 | 0.35906 | 0.35906 | 0.0 | 2.65 Comm | 0.32016 | 0.32016 | 0.32016 | 0.0 | 2.36 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.01 Other | | 0.8195 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1552421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552421 -311.97533 -311.97533 104.25952 -137.1653 -12.670377 462.61425 -311.97533 0 1552500 -311.9767 -311.9767 -1.9586292 -4.268259 -5.899622 4.2919933 -311.9767 0 1552600 -311.97672 -311.97672 1.2924428 2.2764047 0.063526915 1.5373968 -311.97672 0 1552700 -311.97672 -311.97672 0.46584326 0.29535014 1.0917562 0.010423434 -311.97672 0 1552800 -311.97672 -311.97672 -0.53277165 -0.45563118 -0.33442836 -0.8082554 -311.97672 0 1552900 -311.97672 -311.97672 0.0075492623 0.056499112 0.0020643035 -0.035915628 -311.97672 0 1553000 -311.97672 -311.97672 0.021730811 0.016928678 0.029715598 0.018548158 -311.97672 0 1553100 -311.97672 -311.97672 0.0048818609 0.0074601747 -0.013564924 0.020750332 -311.97672 0 1553139 -311.97672 -311.97672 -0.0089619942 -0.0089364867 -0.010362888 -0.0075866082 -311.97672 0 Loop time of 12.143 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.975330763 -311.97672176 -311.97672176 Force two-norm initial, final = 0.607052 2.2675e-05 Force max component initial, final = 0.562781 1.26085e-05 Final line search alpha, max atom move = 1 1.26085e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.968 | 10.968 | 10.968 | 0.0 | 90.33 Neigh | 0.31275 | 0.31275 | 0.31275 | 0.0 | 2.58 Comm | 0.36306 | 0.36306 | 0.36306 | 0.0 | 2.99 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.01 Other | | 0.4969 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 69 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 : 1553139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553139 -311.92978 -311.92978 117.47869 -33.750451 22.517331 363.66919 -311.92978 0 1553200 -311.93055 -311.93055 -2.4294811 -3.1229736 -0.16548442 -3.9999852 -311.93055 0 1553300 -311.93058 -311.93058 0.1838356 1.1873078 -0.15218058 -0.48362043 -311.93058 0 1553400 -311.93058 -311.93058 -0.051886854 -0.073456477 -0.30660046 0.22439638 -311.93058 0 1553500 -311.93058 -311.93058 -0.0071430519 0.030215966 -0.12525715 0.073612031 -311.93058 0 1553600 -311.93058 -311.93058 0.13460296 0.011828077 0.085017504 0.3069633 -311.93058 0 1553700 -311.93058 -311.93058 -0.010052686 0.0045010276 0.022880338 -0.057539424 -311.93058 0 1553800 -311.93058 -311.93058 0.0048763017 -0.0086419907 -0.0088001014 0.032070997 -311.93058 0 1553900 -311.93058 -311.93058 7.9826071e-05 0.0074422709 -0.012840399 0.0056376059 -311.93058 0 1554000 -311.93058 -311.93058 6.026237e-06 6.0885106e-06 1.0724514e-05 1.2656867e-06 -311.93058 0 1554083 -311.93058 -311.93058 8.1887996e-09 -8.7810435e-09 -5.6264798e-08 8.9612241e-08 -311.93058 0 Loop time of 15.6763 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.929775986 -311.930575438 -311.930575438 Force two-norm initial, final = 0.459176 1.35188e-10 Force max component initial, final = 0.442493 1.09039e-10 Final line search alpha, max atom move = 1 1.09039e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.293 | 14.293 | 14.293 | 0.0 | 91.18 Neigh | 0.21471 | 0.21471 | 0.21471 | 0.0 | 1.37 Comm | 0.29192 | 0.29192 | 0.29192 | 0.0 | 1.86 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.13 Modify | 0.0022011 | 0.0022011 | 0.0022011 | 0.0 | 0.01 Other | | 0.8538 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1554083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554083 -311.90493 -311.90493 75.149446 -60.330347 94.504124 191.27456 -311.90493 0 1554100 -311.90515 -311.90515 -27.09301 -49.854062 -4.2551597 -27.169809 -311.90515 0 1554200 -311.9052 -311.9052 0.98833024 0.30553538 1.3340318 1.3254236 -311.9052 0 1554300 -311.90521 -311.90521 2.210552 2.0255109 1.3675871 3.2385579 -311.90521 0 1554400 -311.90521 -311.90521 0.43056902 0.8435718 0.39367454 0.054460733 -311.90521 0 1554500 -311.90521 -311.90521 0.037793863 -0.043065537 0.024886356 0.13156077 -311.90521 0 1554600 -311.90521 -311.90521 -0.011850265 -0.010789979 0.0024957772 -0.027256594 -311.90521 0 1554700 -311.90521 -311.90521 0.0017182075 0.00057441093 0.002024404 0.0025558075 -311.90521 0 1554724 -311.90521 -311.90521 5.9838204e-05 -0.0001176489 3.1722679e-05 0.00026544084 -311.90521 0 Loop time of 10.6409 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.904926125 -311.90520608 -311.90520608 Force two-norm initial, final = 0.277602 5.12248e-07 Force max component initial, final = 0.232781 3.23052e-07 Final line search alpha, max atom move = 1 3.23052e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7286 | 9.7286 | 9.7286 | 0.0 | 91.43 Neigh | 0.14684 | 0.14684 | 0.14684 | 0.0 | 1.38 Comm | 0.17372 | 0.17372 | 0.17372 | 0.0 | 1.63 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.59 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1554724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554724 -311.90066 -311.90066 -34.048172 -98.698577 26.293481 -29.739418 -311.90066 0 1554800 -311.90068 -311.90068 -0.047943799 0.44295117 -0.42220438 -0.16457819 -311.90068 0 1554900 -311.90068 -311.90068 -0.22461927 -0.26334618 -0.6277141 0.21720247 -311.90068 0 1555000 -311.90068 -311.90068 -0.021479463 -0.032361734 -0.017014004 -0.015062652 -311.90068 0 1555070 -311.90068 -311.90068 0.00062756286 0.0007944553 0.00021652585 0.00087170741 -311.90068 0 Loop time of 5.68921 on 1 procs for 346 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.900656127 -311.900679064 -311.900679064 Force two-norm initial, final = 0.130576 2.27893e-06 Force max component initial, final = 0.12013 1.06096e-06 Final line search alpha, max atom move = 1 1.06096e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2292 | 5.2292 | 5.2292 | 0.0 | 91.91 Neigh | 0.027413 | 0.027413 | 0.027413 | 0.0 | 0.48 Comm | 0.059024 | 0.059024 | 0.059024 | 0.0 | 1.04 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.01 Other | | 0.3726 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555070 -311.9169 -311.9169 -89.097087 -23.765074 -83.145802 -160.38038 -311.9169 0 1555100 -311.91704 -311.91704 0.37283087 3.697204 -0.4973236 -2.0813878 -311.91704 0 1555200 -311.91705 -311.91705 0.15607231 0.49347058 1.0952265 -1.1204802 -311.91705 0 1555300 -311.91705 -311.91705 -0.2808005 -0.65822758 -0.17410225 -0.01007168 -311.91705 0 1555400 -311.91705 -311.91705 -0.093785018 -0.057763678 -0.038916497 -0.18467488 -311.91705 0 1555500 -311.91705 -311.91705 -0.011350544 0.028495932 -0.088813562 0.026265997 -311.91705 0 1555579 -311.91705 -311.91705 0.0074833126 0.0094977731 -0.013206299 0.026158464 -311.91705 0 Loop time of 8.46106 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.916903031 -311.917051331 -311.917051331 Force two-norm initial, final = 0.226522 5.30169e-05 Force max component initial, final = 0.195197 3.1835e-05 Final line search alpha, max atom move = 1 3.1835e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6383 | 7.6383 | 7.6383 | 0.0 | 90.28 Neigh | 0.12245 | 0.12245 | 0.12245 | 0.0 | 1.45 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 1.24 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.01 Other | | 0.5937 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 1555579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555579 -311.95387 -311.95387 -50.074712 72.464186 8.3937198 -231.08204 -311.95387 0 1555600 -311.95421 -311.95421 8.2276479 12.492967 -19.319217 31.509193 -311.95421 0 1555700 -311.95428 -311.95428 2.3655182 2.6041938 1.6128465 2.8795142 -311.95428 0 1555800 -311.95428 -311.95428 0.079997658 0.66178187 -0.41004685 -0.011742039 -311.95428 0 1555900 -311.95428 -311.95428 0.011573163 0.00065024954 0.0031081995 0.030961039 -311.95428 0 1556000 -311.95428 -311.95428 -8.8700031e-06 -0.00040763297 -3.7821795e-05 0.00041884476 -311.95428 0 1556058 -311.95428 -311.95428 -2.086773e-06 0.00011407631 -2.8240381e-06 -0.00011751259 -311.95428 0 Loop time of 8.10047 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.953869878 -311.954275283 -311.954275283 Force two-norm initial, final = 0.306738 1.99826e-07 Force max component initial, final = 0.281209 1.43004e-07 Final line search alpha, max atom move = 1 1.43004e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1559 | 7.1559 | 7.1559 | 0.0 | 88.34 Neigh | 0.21654 | 0.21654 | 0.21654 | 0.0 | 2.67 Comm | 0.29652 | 0.29652 | 0.29652 | 0.0 | 3.66 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.01 Other | | 0.4302 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 1556058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556058 -312.01086 -312.01086 -76.922117 101.04536 32.397341 -364.20905 -312.01086 0 1556100 -312.01175 -312.01175 28.173746 27.665018 35.340654 21.515568 -312.01175 0 1556200 -312.01183 -312.01183 2.9307321 6.4067613 -0.39465534 2.7800903 -312.01183 0 1556300 -312.01183 -312.01183 1.2633274 4.9250457 -0.30941905 -0.82564457 -312.01183 0 1556400 -312.01184 -312.01184 0.79927817 1.2934623 0.66415649 0.44021576 -312.01184 0 1556500 -312.01184 -312.01184 -0.038582647 -0.10560996 -0.12247116 0.11233317 -312.01184 0 1556600 -312.01184 -312.01184 0.0038745739 0.0043028397 0.0068302746 0.00049060741 -312.01184 0 1556696 -312.01184 -312.01184 0.00082494947 0.0010064912 0.00098943348 0.00047892367 -312.01184 0 Loop time of 10.8655 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.010855859 -312.011837334 -312.011837334 Force two-norm initial, final = 0.479265 1.83603e-06 Force max component initial, final = 0.443166 1.22444e-06 Final line search alpha, max atom move = 1 1.22444e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6615 | 9.6615 | 9.6615 | 0.0 | 88.92 Neigh | 0.37402 | 0.37402 | 0.37402 | 0.0 | 3.44 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 1.36 Output | 0.033206 | 0.033206 | 0.033206 | 0.0 | 0.31 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.01 Other | | 0.6473 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 73 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 : 1556696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556696 -312.0865 -312.0865 -100.83248 185.24249 22.360379 -510.1003 -312.0865 0 1556700 -312.08762 -312.08762 260.1152 284.08091 277.3902 218.8745 -312.08762 0 1556800 -312.08827 -312.08827 2.0587777 7.6002406 -0.64452778 -0.77937981 -312.08827 0 1556900 -312.08829 -312.08829 -1.8985366 -2.945901 -1.13349 -1.6162188 -312.08829 0 1557000 -312.08829 -312.08829 1.4408866 2.3246419 0.095048749 1.9029692 -312.08829 0 1557100 -312.08829 -312.08829 -0.044503348 -0.05191908 -0.022777933 -0.058813033 -312.08829 0 1557200 -312.08829 -312.08829 0.033646569 0.038672655 0.050175993 0.01209106 -312.08829 0 1557300 -312.08829 -312.08829 -1.353813e-05 0.0036902682 -0.0023819877 -0.0013488949 -312.08829 0 1557400 -312.08829 -312.08829 7.5411256e-07 7.6237709e-05 -4.2793366e-05 -3.1182005e-05 -312.08829 0 1557500 -312.08829 -312.08829 1.1147552e-07 2.6914324e-08 4.5285295e-08 2.6222696e-07 -312.08829 0 1557542 -312.08829 -312.08829 -2.0079861e-08 -1.3478396e-08 -7.7499705e-09 -3.9011218e-08 -312.08829 0 Loop time of 14.4205 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.086499511 -312.088291208 -312.088291208 Force two-norm initial, final = 0.682175 5.25487e-11 Force max component initial, final = 0.620596 4.74656e-11 Final line search alpha, max atom move = 1 4.74656e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.697 | 12.697 | 12.697 | 0.0 | 88.05 Neigh | 0.51593 | 0.51593 | 0.51593 | 0.0 | 3.58 Comm | 0.26199 | 0.26199 | 0.26199 | 0.0 | 1.82 Output | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.14 Modify | 0.002037 | 0.002037 | 0.002037 | 0.0 | 0.01 Other | | 0.9227 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 93 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 : 1557542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557542 -312.17816 -312.17816 -119.461 222.84683 34.28821 -615.51804 -312.17816 0 1557600 -312.18074 -312.18074 8.4151149 23.375652 -38.530858 40.400551 -312.18074 0 1557700 -312.18083 -312.18083 0.95699201 2.5543535 1.0898168 -0.77319426 -312.18083 0 1557800 -312.18083 -312.18083 0.96300001 0.36781399 0.12252796 2.3986581 -312.18083 0 1557900 -312.18083 -312.18083 -0.044692445 -0.25203976 -0.48721815 0.60518057 -312.18083 0 1558000 -312.18083 -312.18083 -0.00071556 -0.060404973 0.082552267 -0.024293974 -312.18083 0 1558100 -312.18083 -312.18083 0.1503246 0.19549148 0.17050633 0.084975992 -312.18083 0 1558190 -312.18083 -312.18083 0.0034801091 0.0033586728 -6.3446954e-05 0.0071451014 -312.18083 0 Loop time of 11.0748 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.178161953 -312.180834224 -312.180834224 Force two-norm initial, final = 0.823546 1.19542e-05 Force max component initial, final = 0.74871 8.69219e-06 Final line search alpha, max atom move = 1 8.69219e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8176 | 9.8176 | 9.8176 | 0.0 | 88.65 Neigh | 0.31144 | 0.31144 | 0.31144 | 0.0 | 2.81 Comm | 0.2747 | 0.2747 | 0.2747 | 0.0 | 2.48 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.20 Other | | 0.6488 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 1558190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558190 -312.28378 -312.28378 -148.38787 236.71778 25.046602 -706.928 -312.28378 0 1558200 -312.28641 -312.28641 6.393258 189.00229 -71.145199 -98.677321 -312.28641 0 1558300 -312.28758 -312.28758 -2.1025881 7.4216119 5.5941328 -19.323509 -312.28758 0 1558400 -312.28767 -312.28767 3.6184568 -1.1489791 8.9539898 3.0503598 -312.28767 0 1558500 -312.28767 -312.28767 0.77238804 0.40779091 1.4469266 0.46244659 -312.28767 0 1558600 -312.28767 -312.28767 -0.22467238 -0.043598073 0.051733439 -0.68215251 -312.28767 0 1558700 -312.28767 -312.28767 -0.00043295051 0.018045274 0.049314899 -0.068659025 -312.28767 0 1558800 -312.28767 -312.28767 -0.0035878332 -0.0081179228 -0.002126077 -0.00051949987 -312.28767 0 1558845 -312.28767 -312.28767 -0.00012283716 -0.00012403091 -2.2057448e-05 -0.00022242311 -312.28767 0 Loop time of 11.4687 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.283775578 -312.28767206 -312.28767206 Force two-norm initial, final = 0.938039 5.70037e-07 Force max component initial, final = 0.859711 2.70528e-07 Final line search alpha, max atom move = 1 2.70528e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.957 | 9.957 | 9.957 | 0.0 | 86.82 Neigh | 0.60382 | 0.60382 | 0.60382 | 0.0 | 5.26 Comm | 0.28714 | 0.28714 | 0.28714 | 0.0 | 2.50 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.01 Other | | 0.6188 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558845 -312.4021 -312.4021 -188.96324 241.44566 -0.24642565 -808.08897 -312.4021 0 1558900 -312.40684 -312.40684 1.3069647 -0.52163267 2.6664914 1.7760354 -312.40684 0 1559000 -312.40712 -312.40712 3.0303703 2.1754874 7.804229 -0.88860562 -312.40712 0 1559100 -312.40712 -312.40712 -4.0007652 -1.9893092 -4.2055085 -5.8074779 -312.40712 0 1559200 -312.40713 -312.40713 0.21493336 0.21186243 0.1842684 0.24866925 -312.40713 0 1559300 -312.40713 -312.40713 0.0014128492 0.0047792552 -0.0011308941 0.00059018645 -312.40713 0 1559326 -312.40713 -312.40713 0.0013102311 0.0015079449 0.00040696866 0.0020157797 -312.40713 0 Loop time of 8.52294 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.402101007 -312.407125586 -312.407125586 Force two-norm initial, final = 1.05957 4.64101e-06 Force max component initial, final = 0.982419 2.45097e-06 Final line search alpha, max atom move = 1 2.45097e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3413 | 7.3413 | 7.3413 | 0.0 | 86.14 Neigh | 0.54352 | 0.54352 | 0.54352 | 0.0 | 6.38 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 1.48 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.01 Other | | 0.5103 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5013 ave 5013 max 5013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 1559326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559326 -312.52954 -312.52954 -184.30671 251.59164 42.628882 -847.14066 -312.52954 0 1559400 -312.53462 -312.53462 -33.71843 -66.401111 3.7141074 -38.468286 -312.53462 0 1559500 -312.53483 -312.53483 0.75553048 -5.5426283 7.5190411 0.29017866 -312.53483 0 1559600 -312.53484 -312.53484 0.18252927 -0.45942675 0.8564245 0.15059005 -312.53484 0 1559700 -312.53484 -312.53484 -0.0028230666 -0.06843173 -0.01639702 0.07635955 -312.53484 0 1559800 -312.53484 -312.53484 -0.028478188 -0.014433919 -0.048347112 -0.022653533 -312.53484 0 1559900 -312.53484 -312.53484 -2.6262133e-05 -5.0230787e-05 -1.8985173e-05 -9.5704402e-06 -312.53484 0 1559932 -312.53484 -312.53484 -7.0241387e-06 2.1983218e-05 -4.8364532e-05 5.3088973e-06 -312.53484 0 Loop time of 10.5164 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.529543235 -312.534836347 -312.534836347 Force two-norm initial, final = 1.1118 9.49398e-08 Force max component initial, final = 1.02951 5.87617e-08 Final line search alpha, max atom move = 1 5.87617e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2434 | 9.2434 | 9.2434 | 0.0 | 87.90 Neigh | 0.50901 | 0.50901 | 0.50901 | 0.0 | 4.84 Comm | 0.21737 | 0.21737 | 0.21737 | 0.0 | 2.07 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.01 Other | | 0.5449 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 100 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559932 -312.65951 -312.65951 -131.31404 247.21313 147.8917 -789.04696 -312.65951 0 1560000 -312.66447 -312.66447 44.543322 80.319991 21.483667 31.826309 -312.66447 0 1560100 -312.66476 -312.66476 3.3619153 0.70548592 5.7563879 3.623872 -312.66476 0 1560200 -312.66478 -312.66478 -0.2714631 -0.098223658 -0.65091717 -0.065248471 -312.66478 0 1560300 -312.66478 -312.66478 -0.17765055 -0.082699919 -0.41621731 -0.034034428 -312.66478 0 1560400 -312.66478 -312.66478 -0.0027543849 0.0035710332 -0.0053557468 -0.0064784411 -312.66478 0 1560494 -312.66478 -312.66478 -0.0045809813 -0.0085773399 0.0012178036 -0.0063834077 -312.66478 0 Loop time of 9.98979 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.659506638 -312.664778006 -312.664778006 Force two-norm initial, final = 1.05889 1.31634e-05 Force max component initial, final = 0.958607 1.04152e-05 Final line search alpha, max atom move = 1 1.04152e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6134 | 8.6134 | 8.6134 | 0.0 | 86.22 Neigh | 0.64402 | 0.64402 | 0.64402 | 0.0 | 6.45 Comm | 0.18092 | 0.18092 | 0.18092 | 0.0 | 1.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.01 Other | | 0.5499 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 135 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 : 1560494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560494 -312.78574 -312.78574 -124.41374 204.3407 177.44121 -755.02315 -312.78574 0 1560500 -312.78894 -312.78894 -176.81795 -164.11682 -146.88089 -219.45614 -312.78894 0 1560600 -312.79051 -312.79051 -2.9647011 -3.8552692 -5.0828136 0.043979526 -312.79051 0 1560700 -312.79057 -312.79057 -7.6912865 -5.1630747 -8.0778485 -9.8329363 -312.79057 0 1560800 -312.79057 -312.79057 0.84878501 1.0962638 1.2583027 0.19178857 -312.79057 0 1560900 -312.79057 -312.79057 0.030178706 0.04570775 0.034857825 0.0099705439 -312.79057 0 1561000 -312.79057 -312.79057 0.00098775604 0.0056508192 0.0024919028 -0.0051794539 -312.79057 0 1561100 -312.79057 -312.79057 -5.2248021e-05 -0.00011089822 6.5810963e-05 -0.00011165681 -312.79057 0 1561200 -312.79057 -312.79057 -3.5634459e-07 -3.4645185e-07 -3.4313732e-07 -3.794446e-07 -312.79057 0 1561290 -312.79057 -312.79057 1.5232076e-08 1.1966777e-08 -3.8657409e-09 3.7595193e-08 -312.79057 0 Loop time of 13.7679 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.78573722 -312.790570346 -312.790570346 Force two-norm initial, final = 1.01205 4.96563e-11 Force max component initial, final = 0.917027 4.56741e-11 Final line search alpha, max atom move = 1 4.56741e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 88.68 Neigh | 0.53305 | 0.53305 | 0.53305 | 0.0 | 3.87 Comm | 0.30203 | 0.30203 | 0.30203 | 0.0 | 2.19 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.15 Modify | 0.022203 | 0.022203 | 0.022203 | 0.0 | 0.16 Other | | 0.6805 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1561290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561290 -312.90139 -312.90139 -136.62355 112.88493 188.04828 -710.80387 -312.90139 0 1561300 -312.90445 -312.90445 -75.247551 -149.37095 -152.809 76.437295 -312.90445 0 1561400 -312.90644 -312.90644 57.96454 -10.128563 57.885169 126.13701 -312.90644 0 1561500 -312.90654 -312.90654 -0.028837194 -1.0330743 0.47377236 0.4727904 -312.90654 0 1561600 -312.90654 -312.90654 -0.15541469 -1.9112382 -0.97345183 2.418446 -312.90654 0 1561695 -312.90654 -312.90654 7.8353661e-06 -0.02084992 -0.0047153386 0.025588765 -312.90654 0 Loop time of 7.38421 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.901387768 -312.906540413 -312.906540413 Force two-norm initial, final = 0.938371 8.48744e-05 Force max component initial, final = 0.863138 3.10802e-05 Final line search alpha, max atom move = 1 3.10802e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1444 | 6.1444 | 6.1444 | 0.0 | 83.21 Neigh | 0.55302 | 0.55302 | 0.55302 | 0.0 | 7.49 Comm | 0.2702 | 0.2702 | 0.2702 | 0.0 | 3.66 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.01 Other | | 0.4154 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 1561695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561695 -313.00371 -313.00371 -146.14407 6.6536275 206.02575 -651.11159 -313.00371 0 1561700 -313.00585 -313.00585 -22.306583 -68.804911 14.235279 -12.350119 -313.00585 0 1561800 -313.00709 -313.00709 4.2266005 26.185178 -28.752195 15.246818 -313.00709 0 1561900 -313.00717 -313.00717 0.5100413 1.1013024 1.0619324 -0.6331109 -313.00717 0 1562000 -313.00717 -313.00717 -3.6754213 -4.1836723 -4.4971537 -2.3454378 -313.00717 0 1562100 -313.00718 -313.00718 -0.093099599 0.076418194 -0.11612273 -0.23959426 -313.00718 0 1562200 -313.00718 -313.00718 0.02297854 0.050217678 0.013858784 0.0048591574 -313.00718 0 1562300 -313.00718 -313.00718 0.00983415 0.010687988 0.014164829 0.004649633 -313.00718 0 1562400 -313.00718 -313.00718 1.4188809e-06 4.4430843e-05 -1.5766438e-05 -2.4407763e-05 -313.00718 0 1562452 -313.00718 -313.00718 -4.6250108e-07 8.3996034e-06 7.8720458e-06 -1.7659152e-05 -313.00718 0 Loop time of 13.1002 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.003711579 -313.007175113 -313.007175113 Force two-norm initial, final = 0.858214 9.47626e-08 Force max component initial, final = 0.790339 2.14398e-08 Final line search alpha, max atom move = 1 2.14398e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.467 | 11.467 | 11.467 | 0.0 | 87.53 Neigh | 0.59288 | 0.59288 | 0.59288 | 0.0 | 4.53 Comm | 0.29876 | 0.29876 | 0.29876 | 0.0 | 2.28 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 0.01 Other | | 0.7399 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 1562452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562452 -313.08474 -313.08474 -163.15633 -92.220888 220.97608 -618.22417 -313.08474 0 1562500 -313.08697 -313.08697 -4.4432358 36.537841 -52.742996 2.8754473 -313.08697 0 1562600 -313.08723 -313.08723 7.7285776 18.399335 0.37885652 4.4075412 -313.08723 0 1562700 -313.08725 -313.08725 1.912779 -0.10012846 0.23494723 5.6035181 -313.08725 0 1562800 -313.08725 -313.08725 -1.62484 -2.2236273 -0.49941636 -2.1514763 -313.08725 0 1562900 -313.08725 -313.08725 -0.010559354 0.0035608143 0.010034602 -0.045273478 -313.08725 0 1563000 -313.08725 -313.08725 0.001717157 0.0048651081 -0.011790177 0.01207654 -313.08725 0 1563004 -313.08725 -313.08725 -0.015313804 -0.019139631 -0.017305079 -0.0094967015 -313.08725 0 Loop time of 9.83413 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.084735464 -313.087249731 -313.087249731 Force two-norm initial, final = 0.824083 3.34676e-05 Force max component initial, final = 0.75023 2.32217e-05 Final line search alpha, max atom move = 1 2.32217e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4203 | 8.4203 | 8.4203 | 0.0 | 85.62 Neigh | 0.6019 | 0.6019 | 0.6019 | 0.0 | 6.12 Comm | 0.31031 | 0.31031 | 0.31031 | 0.0 | 3.16 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.01 Other | | 0.5 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 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 : 1563004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563004 -313.13878 -313.13878 -103.34487 -158.54726 266.32126 -417.80862 -313.13878 0 1563100 -313.13999 -313.13999 1.2394553 1.7530458 -6.8957808 8.8611008 -313.13999 0 1563200 -313.14001 -313.14001 1.6211393 -0.95002869 2.5273813 3.2860654 -313.14001 0 1563300 -313.14001 -313.14001 -1.3490774 -1.4687457 -1.4302906 -1.148196 -313.14001 0 1563400 -313.14001 -313.14001 0.031875323 0.021674624 0.15954916 -0.085597814 -313.14001 0 1563500 -313.14001 -313.14001 0.016680475 0.03579304 0.037527678 -0.023279292 -313.14001 0 1563509 -313.14001 -313.14001 -0.0014867413 0.03177274 -0.018066071 -0.018166893 -313.14001 0 Loop time of 8.7404 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.138780873 -313.140010788 -313.140010788 Force two-norm initial, final = 0.642634 5.11536e-05 Force max component initial, final = 0.506905 3.85475e-05 Final line search alpha, max atom move = 1 3.85475e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7471 | 7.7471 | 7.7471 | 0.0 | 88.64 Neigh | 0.31832 | 0.31832 | 0.31832 | 0.0 | 3.64 Comm | 0.153 | 0.153 | 0.153 | 0.0 | 1.75 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.01 Other | | 0.5206 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1563509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563509 -313.1641 -313.1641 -96.295388 -283.51499 207.82388 -213.19506 -313.1641 0 1563600 -313.16447 -313.16447 0.38798736 -9.1605117 5.5675099 4.7569639 -313.16447 0 1563700 -313.16447 -313.16447 -0.29021672 -0.53147693 -0.34708241 0.0079091904 -313.16447 0 1563800 -313.16448 -313.16448 0.013373016 -0.023927751 -0.013556735 0.077603536 -313.16448 0 1563900 -313.16448 -313.16448 -0.0079103749 -0.0045486731 -0.0054025215 -0.01377993 -313.16448 0 1564000 -313.16448 -313.16448 2.3742184e-05 1.9589149e-05 3.0797384e-05 2.0840021e-05 -313.16448 0 1564090 -313.16448 -313.16448 4.9530299e-07 5.0788247e-07 4.909974e-07 4.8702908e-07 -313.16448 0 Loop time of 9.85678 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.164097835 -313.164475126 -313.164475126 Force two-norm initial, final = 0.502601 2.15938e-09 Force max component initial, final = 0.343924 6.1617e-10 Final line search alpha, max atom move = 1 6.1617e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9597 | 8.9597 | 8.9597 | 0.0 | 90.90 Neigh | 0.20817 | 0.20817 | 0.20817 | 0.0 | 2.11 Comm | 0.23237 | 0.23237 | 0.23237 | 0.0 | 2.36 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.021655 | 0.021655 | 0.021655 | 0.0 | 0.22 Other | | 0.4347 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 1564090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564090 -313.16323 -313.16323 -65.758551 -358.62452 217.39567 -56.046799 -313.16323 0 1564100 -313.16337 -313.16337 -0.070000128 -5.0331039 -11.670623 16.493727 -313.16337 0 1564200 -313.16339 -313.16339 3.6904018 5.3330313 -0.69362365 6.4317977 -313.16339 0 1564300 -313.1634 -313.1634 0.89599689 1.3166023 0.097042244 1.2743461 -313.1634 0 1564400 -313.1634 -313.1634 0.59548187 0.8703318 0.36888974 0.54722406 -313.1634 0 1564500 -313.1634 -313.1634 0.073852495 0.10429145 0.069328865 0.047937169 -313.1634 0 1564521 -313.1634 -313.1634 0.00031036259 0.0056991806 -0.00938244 0.0046143471 -313.1634 0 Loop time of 7.32796 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.163230082 -313.16339963 -313.16339963 Force two-norm initial, final = 0.513705 2.48702e-05 Force max component initial, final = 0.434982 1.13762e-05 Final line search alpha, max atom move = 1 1.13762e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6561 | 6.6561 | 6.6561 | 0.0 | 90.83 Neigh | 0.12466 | 0.12466 | 0.12466 | 0.0 | 1.70 Comm | 0.22073 | 0.22073 | 0.22073 | 0.0 | 3.01 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.01 Other | | 0.3252 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564521 -313.14048 -313.14048 41.871671 -325.85207 310.46337 141.00371 -313.14048 0 1564600 -313.14078 -313.14078 1.7552372 2.9855593 1.6454266 0.63472555 -313.14078 0 1564700 -313.14078 -313.14078 0.50129391 0.37028051 0.57444977 0.55915145 -313.14078 0 1564800 -313.14078 -313.14078 0.082752452 -0.50058933 0.12240034 0.62644635 -313.14078 0 1564900 -313.14078 -313.14078 0.083398432 0.083374639 0.081447477 0.08537318 -313.14078 0 1565000 -313.14078 -313.14078 0.062787715 0.019651365 0.017105785 0.151606 -313.14078 0 1565100 -313.14078 -313.14078 0.03588696 0.024320401 0.025234061 0.058106417 -313.14078 0 1565200 -313.14078 -313.14078 -0.016967209 -0.013671313 -0.018278261 -0.018952052 -313.14078 0 1565214 -313.14078 -313.14078 0.01162681 0.0077852259 0.0014364083 0.025658796 -313.14078 0 Loop time of 11.6053 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.140478852 -313.140779421 -313.140779421 Force two-norm initial, final = 0.574422 3.73985e-05 Force max component initial, final = 0.395197 3.11182e-05 Final line search alpha, max atom move = 1 3.11182e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.35 | 10.35 | 10.35 | 0.0 | 89.18 Neigh | 0.18471 | 0.18471 | 0.18471 | 0.0 | 1.59 Comm | 0.21892 | 0.21892 | 0.21892 | 0.0 | 1.89 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.19 Other | | 0.8299 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565214 -313.17189 -313.17189 -79.61867 -27.158989 -14.872337 -196.82468 -313.17189 0 1565300 -313.1722 -313.1722 4.9415215 2.8572431 6.1718479 5.7954733 -313.1722 0 1565400 -313.17221 -313.17221 0.050090304 -1.183965 0.84797708 0.48625879 -313.17221 0 1565500 -313.17222 -313.17222 0.95030217 1.6539948 0.85523186 0.34167981 -313.17222 0 1565600 -313.17222 -313.17222 0.088552058 0.31360956 -0.0036769582 -0.04427643 -313.17222 0 1565700 -313.17222 -313.17222 -0.070607455 -0.085501177 -0.10192981 -0.024391377 -313.17222 0 1565800 -313.17222 -313.17222 0.00016330328 -0.00024340529 -0.00061310472 0.0013464199 -313.17222 0 1565857 -313.17222 -313.17222 0.015849764 0.022175609 0.0076314957 0.017742188 -313.17222 0 Loop time of 11.0927 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.171886753 -313.172215567 -313.172215567 Force two-norm initial, final = 0.251743 3.60516e-05 Force max component initial, final = 0.238724 2.68936e-05 Final line search alpha, max atom move = 1 2.68936e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9551 | 9.9551 | 9.9551 | 0.0 | 89.75 Neigh | 0.4528 | 0.4528 | 0.4528 | 0.0 | 4.08 Comm | 0.19316 | 0.19316 | 0.19316 | 0.0 | 1.74 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.01 Other | | 0.4898 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 1565857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565857 -313.13862 -313.13862 95.771974 -273.63973 322.47745 238.47821 -313.13862 0 1565900 -313.13913 -313.13913 0.99481952 5.8253308 1.6632016 -4.5040739 -313.13913 0 1566000 -313.13915 -313.13915 -0.38817446 0.098755451 -1.2930967 0.029817843 -313.13915 0 1566100 -313.13915 -313.13915 -0.94857632 -0.50049454 -1.7518997 -0.5933347 -313.13915 0 1566200 -313.13915 -313.13915 -0.9473707 -1.0799379 -0.64253482 -1.1196394 -313.13915 0 1566300 -313.13915 -313.13915 -0.1642754 -0.12676415 -0.26392746 -0.10213459 -313.13915 0 1566400 -313.13915 -313.13915 -0.0087946349 -0.0093736742 0.0072844225 -0.024294653 -313.13915 0 1566500 -313.13915 -313.13915 -0.020092829 -0.032376651 0.0016694874 -0.029571322 -313.13915 0 1566600 -313.13915 -313.13915 0.0065995751 0.0065332195 0.0059093924 0.0073561133 -313.13915 0 1566700 -313.13915 -313.13915 5.145652e-07 3.8516333e-07 4.4236961e-07 7.1616265e-07 -313.13915 0 1566800 -313.13915 -313.13915 -2.9088932e-08 -6.4511469e-08 2.0871059e-08 -4.3626387e-08 -313.13915 0 1566825 -313.13915 -313.13915 2.5705933e-09 4.6786875e-09 5.4093273e-09 -2.3762348e-09 -313.13915 0 Loop time of 16.1745 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 = -313.138619251 -313.139154876 -313.139154876 Force two-norm initial, final = 0.594043 1.48171e-11 Force max component initial, final = 0.391084 6.55914e-12 Final line search alpha, max atom move = 1 6.55914e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.845 | 14.845 | 14.845 | 0.0 | 91.78 Neigh | 0.18836 | 0.18836 | 0.18836 | 0.0 | 1.16 Comm | 0.34092 | 0.34092 | 0.34092 | 0.0 | 2.11 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0023258 | 0.0023258 | 0.0023258 | 0.0 | 0.01 Other | | 0.7975 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566825 -313.09764 -313.09764 118.15117 -251.81648 288.56602 317.70398 -313.09764 0 1566900 -313.09841 -313.09841 1.5647676 -1.5942623 -4.9701675 11.258733 -313.09841 0 1567000 -313.09843 -313.09843 -2.3664818 -6.5698903 0.8025873 -1.3321423 -313.09843 0 1567100 -313.09844 -313.09844 -0.85602467 -0.96234214 -0.17581349 -1.4299184 -313.09844 0 1567200 -313.09844 -313.09844 0.24421376 0.22929704 0.23852976 0.26481447 -313.09844 0 1567296 -313.09844 -313.09844 -0.017941258 -0.024615814 -0.031384215 0.0021762555 -313.09844 0 Loop time of 8.10803 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.097644933 -313.098435651 -313.098435651 Force two-norm initial, final = 0.611572 6.82807e-05 Force max component initial, final = 0.385344 3.8064e-05 Final line search alpha, max atom move = 1 3.8064e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0894 | 7.0894 | 7.0894 | 0.0 | 87.44 Neigh | 0.3654 | 0.3654 | 0.3654 | 0.0 | 4.51 Comm | 0.19122 | 0.19122 | 0.19122 | 0.0 | 2.36 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.01 Other | | 0.4608 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 1567296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567296 -313.05662 -313.05662 89.996189 -312.24068 249.15801 333.07124 -313.05662 0 1567300 -313.05704 -313.05704 -237.4915 -456.95674 -155.75577 -99.761974 -313.05704 0 1567400 -313.05742 -313.05742 -1.7573451 -2.3994283 -6.377502 3.5048949 -313.05742 0 1567500 -313.05742 -313.05742 0.37957712 -0.39044208 0.78961086 0.73956258 -313.05742 0 1567600 -313.05742 -313.05742 0.10640569 0.0027799242 -0.10568563 0.42212279 -313.05742 0 1567631 -313.05742 -313.05742 0.0074063293 0.0015385951 0.010736687 0.0099437061 -313.05742 0 Loop time of 5.77868 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.056622071 -313.057420734 -313.057420734 Force two-norm initial, final = 0.639116 3.2004e-05 Force max component initial, final = 0.404054 1.30237e-05 Final line search alpha, max atom move = 1 1.30237e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1959 | 5.1959 | 5.1959 | 0.0 | 89.91 Neigh | 0.21887 | 0.21887 | 0.21887 | 0.0 | 3.79 Comm | 0.13851 | 0.13851 | 0.13851 | 0.0 | 2.40 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.021152 | 0.021152 | 0.021152 | 0.0 | 0.37 Other | | 0.2041 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1567631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567631 -313.01965 -313.01965 98.072582 -316.8813 202.0191 409.07995 -313.01965 0 1567700 -313.02048 -313.02048 8.8865519 8.4782496 27.324762 -9.1433562 -313.02048 0 1567800 -313.02051 -313.02051 0.68443378 1.4208324 0.15811407 0.4743549 -313.02051 0 1567900 -313.02051 -313.02051 0.08602046 -0.37961408 0.10668996 0.5309855 -313.02051 0 1568000 -313.02051 -313.02051 -0.0035859069 0.035507923 -0.04629331 2.7665909e-05 -313.02051 0 1568020 -313.02051 -313.02051 0.00062570978 -0.0029027319 0.0042504953 0.00052936597 -313.02051 0 Loop time of 6.72763 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.01965221 -313.020505433 -313.020505433 Force two-norm initial, final = 0.680543 1.29779e-05 Force max component initial, final = 0.496322 5.15683e-06 Final line search alpha, max atom move = 1 5.15683e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0203 | 6.0203 | 6.0203 | 0.0 | 89.49 Neigh | 0.24927 | 0.24927 | 0.24927 | 0.0 | 3.71 Comm | 0.12585 | 0.12585 | 0.12585 | 0.0 | 1.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.01 Other | | 0.3311 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 1568020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568020 -312.99069 -312.99069 47.938941 -223.1794 144.43178 222.56444 -312.99069 0 1568100 -312.9912 -312.9912 2.1549435 6.0754547 6.5152479 -6.1258722 -312.9912 0 1568200 -312.99121 -312.99121 -1.9289958 -3.7146325 0.33074667 -2.4031017 -312.99121 0 1568300 -312.99121 -312.99121 0.011105606 -0.50539533 0.23559897 0.30311318 -312.99121 0 1568400 -312.99121 -312.99121 -0.021251274 0.22389253 -0.25008253 -0.03756382 -312.99121 0 1568500 -312.99121 -312.99121 0.0010563187 0.0027370276 0.0024637845 -0.002031856 -312.99121 0 1568503 -312.99121 -312.99121 0.00038401566 -0.0005023794 0.0016009504 5.3475959e-05 -312.99121 0 Loop time of 8.23282 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 = -312.990694285 -312.991209809 -312.991209809 Force two-norm initial, final = 0.426769 6.53749e-06 Force max component initial, final = 0.270812 1.94262e-06 Final line search alpha, max atom move = 1 1.94262e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2863 | 7.2863 | 7.2863 | 0.0 | 88.50 Neigh | 0.25314 | 0.25314 | 0.25314 | 0.0 | 3.07 Comm | 0.16664 | 0.16664 | 0.16664 | 0.0 | 2.02 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.01 Other | | 0.5254 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 48 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 : 1568503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568503 -312.97157 -312.97157 22.561033 -145.80142 90.575182 122.90934 -312.97157 0 1568600 -312.97172 -312.97172 -0.13543425 -0.83666583 0.2497745 0.18058857 -312.97172 0 1568700 -312.97172 -312.97172 -0.45297513 -0.32859316 -0.4602737 -0.57005853 -312.97172 0 1568800 -312.97172 -312.97172 -0.40166494 -0.12981867 -0.31573208 -0.75944406 -312.97172 0 1568900 -312.97172 -312.97172 0.0059271161 -0.1569143 -0.10987058 0.28456623 -312.97172 0 1569000 -312.97172 -312.97172 -0.031913988 0.011471555 0.095429369 -0.20264289 -312.97172 0 1569100 -312.97172 -312.97172 -0.00031964955 -0.002013754 0.0021737114 -0.0011189061 -312.97172 0 1569200 -312.97172 -312.97172 0.0052861453 0.0033248739 0.009087756 0.003445806 -312.97172 0 1569221 -312.97172 -312.97172 -1.1910764e-06 -1.2923412e-05 2.4300075e-05 -1.4949893e-05 -312.97172 0 Loop time of 11.9589 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.971565996 -312.971718616 -312.971718616 Force two-norm initial, final = 0.260686 3.5093e-07 Force max component initial, final = 0.176937 1.0505e-07 Final line search alpha, max atom move = 1 1.0505e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 91.64 Neigh | 0.14504 | 0.14504 | 0.14504 | 0.0 | 1.21 Comm | 0.11573 | 0.11573 | 0.11573 | 0.0 | 0.97 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.017962 | 0.017962 | 0.017962 | 0.0 | 0.15 Other | | 0.721 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 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 : 1569221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569221 -312.96349 -312.96349 22.845409 -22.206254 36.886644 53.855837 -312.96349 0 1569300 -312.96352 -312.96352 0.27877208 -1.0079404 0.4257699 1.4184868 -312.96352 0 1569400 -312.96352 -312.96352 0.059889989 -0.14938785 0.3130555 0.016002317 -312.96352 0 1569482 -312.96352 -312.96352 0.00098791268 0.0072007621 -0.0019362115 -0.0023008126 -312.96352 0 Loop time of 4.36346 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 = -312.963494176 -312.963524941 -312.963524941 Force two-norm initial, final = 0.0866914 9.52411e-06 Force max component initial, final = 0.0653589 8.73923e-06 Final line search alpha, max atom move = 1 8.73923e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0498 | 4.0498 | 4.0498 | 0.0 | 92.81 Neigh | 0.049417 | 0.049417 | 0.049417 | 0.0 | 1.13 Comm | 0.050863 | 0.050863 | 0.050863 | 0.0 | 1.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.2127 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 1569482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569482 -312.96865 -312.96865 -7.4795921 -12.587295 -11.095018 1.2435364 -312.96865 0 1569500 -312.96866 -312.96866 -0.39880691 -0.26293333 0.14003406 -1.0735215 -312.96866 0 1569600 -312.96866 -312.96866 0.31233332 0.84517199 0.1174691 -0.025641134 -312.96866 0 1569700 -312.96866 -312.96866 0.062524772 0.070494532 0.042364106 0.074715679 -312.96866 0 1569800 -312.96866 -312.96866 0.00099771694 0.0067789424 -0.005457039 0.0016712474 -312.96866 0 1569815 -312.96866 -312.96866 0.002208427 0.0011550654 0.0045830269 0.0008871887 -312.96866 0 Loop time of 5.51169 on 1 procs for 333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.968653924 -312.968661597 -312.968661597 Force two-norm initial, final = 0.02533 8.39892e-06 Force max component initial, final = 0.0152763 5.56206e-06 Final line search alpha, max atom move = 1 5.56206e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0382 | 5.0382 | 5.0382 | 0.0 | 91.41 Neigh | 0.00352 | 0.00352 | 0.00352 | 0.0 | 0.06 Comm | 0.17595 | 0.17595 | 0.17595 | 0.0 | 3.19 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.2931 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 1569815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569815 -312.98617 -312.98617 -22.641965 68.336849 -68.150187 -68.112558 -312.98617 0 1569900 -312.98626 -312.98626 -1.4294742 -5.1128678 -0.78256268 1.6070079 -312.98626 0 1570000 -312.98626 -312.98626 1.0851133 1.6336182 0.48745542 1.1342661 -312.98626 0 1570100 -312.98626 -312.98626 0.33234185 0.52454515 0.54077707 -0.068296676 -312.98626 0 1570200 -312.98626 -312.98626 -0.00084069102 0.00068852089 0.00097540108 -0.004185995 -312.98626 0 1570300 -312.98626 -312.98626 -9.6395855e-05 -2.3061686e-05 -2.404465e-06 -0.00026372141 -312.98626 0 1570400 -312.98626 -312.98626 -3.4707815e-06 -6.3345896e-07 -3.2168805e-06 -6.5620051e-06 -312.98626 0 1570492 -312.98626 -312.98626 -7.5291627e-08 3.0648965e-07 4.6419392e-07 -9.9655845e-07 -312.98626 0 Loop time of 11.2531 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.986174138 -312.986257849 -312.986257849 Force two-norm initial, final = 0.147976 1.40089e-09 Force max component initial, final = 0.0829347 1.20945e-09 Final line search alpha, max atom move = 1 1.20945e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.243 | 10.243 | 10.243 | 0.0 | 91.02 Neigh | 0.13145 | 0.13145 | 0.13145 | 0.0 | 1.17 Comm | 0.24783 | 0.24783 | 0.24783 | 0.0 | 2.20 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.01 Other | | 0.6291 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25265 ave 25265 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25265 Ave neighs/atom = 217.802 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 : 1570492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570492 -313.01466 -313.01466 -22.463737 189.4565 -117.06133 -139.78638 -313.01466 0 1570500 -313.01484 -313.01484 -10.276593 -19.577026 -16.401063 5.1483119 -313.01484 0 1570600 -313.01491 -313.01491 -11.007135 -8.590576 -23.989952 -0.4408784 -313.01491 0 1570700 -313.01492 -313.01492 -0.65542517 1.7132291 0.057392745 -3.7368974 -313.01492 0 1570800 -313.01492 -313.01492 1.3188259 0.031044221 0.23907967 3.6863538 -313.01492 0 1570900 -313.01492 -313.01492 0.38327058 -0.059465539 0.78333703 0.42594026 -313.01492 0 1571000 -313.01492 -313.01492 -0.16418842 -0.15499183 -0.22507899 -0.11249445 -313.01492 0 1571100 -313.01492 -313.01492 0.95207764 1.429933 1.0935395 0.3327604 -313.01492 0 1571200 -313.01492 -313.01492 0.00066545791 0.0094924608 0.008252537 -0.015748624 -313.01492 0 1571300 -313.01492 -313.01492 -1.169361e-05 -8.1295514e-05 7.5417336e-05 -2.9202653e-05 -313.01492 0 1571400 -313.01492 -313.01492 -6.874834e-07 8.2276616e-07 -2.0704197e-06 -8.147966e-07 -313.01492 0 1571428 -313.01492 -313.01492 1.5181038e-06 4.5970913e-06 -1.073429e-06 1.0306492e-06 -313.01492 0 Loop time of 15.8685 on 1 procs for 936 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.014660169 -313.014923872 -313.014923872 Force two-norm initial, final = 0.325092 5.90357e-09 Force max component initial, final = 0.22992 5.57767e-09 Final line search alpha, max atom move = 1 5.57767e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.197 | 14.197 | 14.197 | 0.0 | 89.46 Neigh | 0.42451 | 0.42451 | 0.42451 | 0.0 | 2.68 Comm | 0.1678 | 0.1678 | 0.1678 | 0.0 | 1.06 Output | 0.020693 | 0.020693 | 0.020693 | 0.0 | 0.13 Modify | 0.022472 | 0.022472 | 0.022472 | 0.0 | 0.14 Other | | 1.036 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 81 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 : 1571428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571428 -313.05209 -313.05209 -33.360606 223.87128 -167.4407 -156.5124 -313.05209 0 1571500 -313.05252 -313.05252 0.42917116 8.1622534 -3.5197714 -3.3549686 -313.05252 0 1571600 -313.05253 -313.05253 -0.027273623 0.15620266 -0.065128571 -0.17289496 -313.05253 0 1571700 -313.05253 -313.05253 0.64661037 1.3259381 -0.61236326 1.2262562 -313.05253 0 1571800 -313.05253 -313.05253 0.25773144 0.2908911 0.040251761 0.44205146 -313.05253 0 1571900 -313.05253 -313.05253 0.15869895 0.085695395 0.35702667 0.033374805 -313.05253 0 1572000 -313.05253 -313.05253 0.1551759 0.10754099 0.26358547 0.094401245 -313.05253 0 1572100 -313.05253 -313.05253 0.28554348 0.26989584 0.31098696 0.27574763 -313.05253 0 1572200 -313.05253 -313.05253 -0.25526366 -0.24189868 -0.18912468 -0.33476762 -313.05253 0 1572300 -313.05253 -313.05253 0.017550635 0.0082029453 0.029503139 0.014945821 -313.05253 0 1572400 -313.05253 -313.05253 -0.0031194053 -0.0016771545 0.0021079099 -0.0097889715 -313.05253 0 1572500 -313.05253 -313.05253 -2.2182605e-05 -5.1142354e-06 -4.1343987e-05 -2.0089594e-05 -313.05253 0 1572600 -313.05253 -313.05253 -2.9262026e-08 -2.4116639e-08 -2.6757804e-08 -3.6911635e-08 -313.05253 0 Loop time of 19.6409 on 1 procs for 1172 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.052087711 -313.052532532 -313.052532532 Force two-norm initial, final = 0.397043 8.26687e-11 Force max component initial, final = 0.271661 4.47934e-11 Final line search alpha, max atom move = 1 4.47934e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.769 | 17.769 | 17.769 | 0.0 | 90.47 Neigh | 0.26599 | 0.26599 | 0.26599 | 0.0 | 1.35 Comm | 0.41826 | 0.41826 | 0.41826 | 0.0 | 2.13 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.023065 | 0.023065 | 0.023065 | 0.0 | 0.12 Other | | 1.164 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 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 : 1572600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572600 -313.09427 -313.09427 -79.043264 279.77597 -231.35838 -285.54739 -313.09427 0 1572700 -313.09496 -313.09496 -0.12546984 0.20690433 -0.092884248 -0.49042959 -313.09496 0 1572800 -313.09496 -313.09496 -0.28926206 -0.42851478 -1.2466947 0.80742326 -313.09496 0 1572900 -313.09496 -313.09496 0.065698604 -0.29056731 0.36219779 0.12546533 -313.09496 0 1573000 -313.09496 -313.09496 -0.0056428085 -0.0034947093 -0.003951029 -0.0094826873 -313.09496 0 1573045 -313.09496 -313.09496 2.2889088e-05 -1.815412e-05 7.8183712e-05 8.6376723e-06 -313.09496 0 Loop time of 7.66362 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.094273371 -313.094963249 -313.094963249 Force two-norm initial, final = 0.568282 1.17883e-07 Force max component initial, final = 0.346486 9.48776e-08 Final line search alpha, max atom move = 1 9.48776e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7975 | 6.7975 | 6.7975 | 0.0 | 88.70 Neigh | 0.33527 | 0.33527 | 0.33527 | 0.0 | 4.37 Comm | 0.14101 | 0.14101 | 0.14101 | 0.0 | 1.84 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.041583 | 0.041583 | 0.041583 | 0.0 | 0.54 Other | | 0.348 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 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 : 1573045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573045 -313.13693 -313.13693 -79.234819 293.486 -269.26195 -261.92851 -313.13693 0 1573100 -313.13758 -313.13758 3.2524714 4.4073233 2.5808556 2.7692352 -313.13758 0 1573200 -313.1376 -313.1376 -0.024438904 0.069760415 -0.21003755 0.066960427 -313.1376 0 1573300 -313.1376 -313.1376 -0.39083289 -0.25033034 -0.61743372 -0.30473462 -313.1376 0 1573400 -313.1376 -313.1376 0.0051128981 0.00076401612 0.00096172883 0.013612949 -313.1376 0 1573500 -313.1376 -313.1376 -8.8776436e-05 5.5533551e-05 0.00024873537 -0.00057059823 -313.1376 0 1573503 -313.1376 -313.1376 -0.00057404798 -0.00060562637 -0.00067298237 -0.0004435352 -313.1376 0 Loop time of 7.79274 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.136926586 -313.137596635 -313.137596635 Force two-norm initial, final = 0.585972 1.25202e-06 Force max component initial, final = 0.35608 8.16624e-07 Final line search alpha, max atom move = 1 8.16624e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.984 | 6.984 | 6.984 | 0.0 | 89.62 Neigh | 0.19569 | 0.19569 | 0.19569 | 0.0 | 2.51 Comm | 0.15656 | 0.15656 | 0.15656 | 0.0 | 2.01 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.01 Other | | 0.4552 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573503 -313.17333 -313.17333 -57.506629 344.16933 -297.67191 -219.0173 -313.17333 0 1573600 -313.17386 -313.17386 6.3360168 4.0125459 8.8275822 6.1679222 -313.17386 0 1573700 -313.17387 -313.17387 -0.46806539 -0.80637765 -1.1330566 0.53523811 -313.17387 0 1573800 -313.17387 -313.17387 -0.37684854 -0.49713134 0.09511183 -0.72852611 -313.17387 0 1573900 -313.17387 -313.17387 -0.2199844 -0.23559238 -0.2208772 -0.20348363 -313.17387 0 1574000 -313.17387 -313.17387 0.014266938 0.0053633535 0.033229286 0.0042081742 -313.17387 0 1574100 -313.17387 -313.17387 0.0070689138 0.0028372104 0.0091813799 0.0091881511 -313.17387 0 1574144 -313.17387 -313.17387 0.00026203476 0.0041827089 0.00053109923 -0.0039277039 -313.17387 0 Loop time of 10.9715 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.173326601 -313.173867251 -313.173867251 Force two-norm initial, final = 0.617821 1.14761e-05 Force max component initial, final = 0.417528 5.07206e-06 Final line search alpha, max atom move = 1 5.07206e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7089 | 9.7089 | 9.7089 | 0.0 | 88.49 Neigh | 0.39177 | 0.39177 | 0.39177 | 0.0 | 3.57 Comm | 0.31445 | 0.31445 | 0.31445 | 0.0 | 2.87 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.01 Other | | 0.5545 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 1574144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574144 -313.19724 -313.19724 -82.630282 314.18774 -319.81536 -242.26323 -313.19724 0 1574200 -313.19765 -313.19765 -5.9096259 -25.05295 -0.82559916 8.1496711 -313.19765 0 1574300 -313.19767 -313.19767 0.86485426 -1.3397604 3.2606596 0.67366354 -313.19767 0 1574400 -313.19767 -313.19767 -0.75516266 -1.176122 -0.76699636 -0.32236959 -313.19767 0 1574500 -313.19767 -313.19767 -0.020200989 -0.2443457 0.27449245 -0.090749717 -313.19767 0 1574600 -313.19767 -313.19767 -0.0065194439 0.023446793 -0.054011705 0.01100658 -313.19767 0 1574700 -313.19767 -313.19767 -0.00048747777 -0.00031076659 -0.00058987333 -0.00056179341 -313.19767 0 1574800 -313.19767 -313.19767 -1.6657632e-05 -8.4460774e-05 0.00026896086 -0.00023447299 -313.19767 0 1574900 -313.19767 -313.19767 -5.6778095e-07 -8.4521764e-07 -5.6904359e-07 -2.8908163e-07 -313.19767 0 1574955 -313.19767 -313.19767 2.8096849e-08 3.2501355e-08 2.6838241e-08 2.495095e-08 -313.19767 0 Loop time of 13.6539 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.19723686 -313.197669213 -313.197669213 Force two-norm initial, final = 0.620824 6.34518e-11 Force max component initial, final = 0.387953 3.94079e-11 Final line search alpha, max atom move = 1 3.94079e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.378 | 12.378 | 12.378 | 0.0 | 90.66 Neigh | 0.30612 | 0.30612 | 0.30612 | 0.0 | 2.24 Comm | 0.23204 | 0.23204 | 0.23204 | 0.0 | 1.70 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.01 Other | | 0.7355 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 48 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 : 1574955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574955 -313.20154 -313.20154 -4.3972914 335.40027 -324.15836 -24.433788 -313.20154 0 1575000 -313.20169 -313.20169 -0.26967163 -2.8048381 4.0865755 -2.0907523 -313.20169 0 1575100 -313.20169 -313.20169 -0.39927933 -0.25165863 -0.74501608 -0.20116328 -313.20169 0 1575200 -313.20169 -313.20169 0.14600727 0.20923739 0.017846988 0.21093743 -313.20169 0 1575300 -313.20169 -313.20169 0.0053126149 0.036232779 0.016991445 -0.037286379 -313.20169 0 1575400 -313.20169 -313.20169 -5.592534e-05 -8.2484908e-05 -2.9506898e-05 -5.5784212e-05 -313.20169 0 1575451 -313.20169 -313.20169 1.0346095e-05 2.3678153e-05 -4.5665578e-06 1.1926691e-05 -313.20169 0 Loop time of 8.21236 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.201538786 -313.20169076 -313.20169076 Force two-norm initial, final = 0.566771 3.28095e-08 Force max component initial, final = 0.406813 2.87096e-08 Final line search alpha, max atom move = 1 2.87096e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4588 | 7.4588 | 7.4588 | 0.0 | 90.82 Neigh | 0.023817 | 0.023817 | 0.023817 | 0.0 | 0.29 Comm | 0.19277 | 0.19277 | 0.19277 | 0.0 | 2.35 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.01 Other | | 0.5356 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 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 : 1575451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575451 -313.18089 -313.18089 12.184125 300.24101 -294.61632 30.927684 -313.18089 0 1575500 -313.18113 -313.18113 2.8083159 3.6487404 0.45282844 4.3233788 -313.18113 0 1575600 -313.18115 -313.18115 -4.9948838 1.249243 -12.188559 -4.0453353 -313.18115 0 1575700 -313.18115 -313.18115 -0.68277866 -0.92423469 2.0213348 -3.1454361 -313.18115 0 1575800 -313.18115 -313.18115 -0.10372667 0.0056967237 -0.14405284 -0.1728239 -313.18115 0 1575900 -313.18115 -313.18115 -0.0041152075 -0.0042364774 -0.0056785787 -0.0024305665 -313.18115 0 1576000 -313.18115 -313.18115 -3.921814e-05 -0.00010377223 -1.1258767e-05 -2.6234199e-06 -313.18115 0 1576100 -313.18115 -313.18115 -1.4250888e-06 2.6639042e-06 -6.8601405e-06 -7.9030165e-08 -313.18115 0 1576200 -313.18115 -313.18115 4.3174834e-06 4.0625929e-06 4.1961406e-06 4.6937167e-06 -313.18115 0 1576211 -313.18115 -313.18115 5.8030128e-07 4.4539592e-07 5.5750898e-07 7.3799895e-07 -313.18115 0 Loop time of 12.798 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.180887978 -313.18115185 -313.18115185 Force two-norm initial, final = 0.513948 1.28666e-09 Force max component initial, final = 0.364166 8.95127e-10 Final line search alpha, max atom move = 1 8.95127e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 91.63 Neigh | 0.23923 | 0.23923 | 0.23923 | 0.0 | 1.87 Comm | 0.25784 | 0.25784 | 0.25784 | 0.0 | 2.01 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.01 Other | | 0.5727 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 1576211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576211 -313.13217 -313.13217 100.20898 200.52379 -293.02289 393.12604 -313.13217 0 1576300 -313.13323 -313.13323 3.8730754 6.1483656 -10.801493 16.272354 -313.13323 0 1576400 -313.13325 -313.13325 4.6841729 4.3930931 3.1478965 6.5115293 -313.13325 0 1576500 -313.13325 -313.13325 0.043249434 2.7693071 -0.17872913 -2.4608297 -313.13325 0 1576600 -313.13325 -313.13325 -0.51155225 -1.2317236 0.63841456 -0.94134772 -313.13325 0 1576700 -313.13325 -313.13325 -0.27670171 -0.36326245 -0.26875607 -0.1980866 -313.13325 0 1576800 -313.13325 -313.13325 -0.15440881 -0.31078778 -0.36753754 0.21509888 -313.13325 0 1576900 -313.13325 -313.13325 -0.040543701 -0.024085682 -0.02975628 -0.067789142 -313.13325 0 1577000 -313.13325 -313.13325 0.010611126 0.014117205 0.015895474 0.0018206983 -313.13325 0 1577100 -313.13325 -313.13325 -0.013241428 -0.010860475 -0.012840511 -0.016023298 -313.13325 0 1577200 -313.13325 -313.13325 0.0021356154 -0.00048936966 0.00011583093 0.0067803849 -313.13325 0 1577300 -313.13325 -313.13325 -1.7528676e-05 -1.8461649e-05 5.4047813e-06 -3.9529161e-05 -313.13325 0 1577400 -313.13325 -313.13325 1.8990061e-08 1.8270443e-08 2.7312538e-08 1.1387201e-08 -313.13325 0 1577420 -313.13325 -313.13325 -2.0506917e-09 3.1631896e-09 6.0901176e-09 -1.5405382e-08 -313.13325 0 Loop time of 20.3848 on 1 procs for 1209 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.132167417 -313.133252945 -313.133252945 Force two-norm initial, final = 0.652599 6.51302e-11 Force max component initial, final = 0.476834 1.86837e-11 Final line search alpha, max atom move = 1 1.86837e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 90.81 Neigh | 0.48722 | 0.48722 | 0.48722 | 0.0 | 2.39 Comm | 0.34013 | 0.34013 | 0.34013 | 0.0 | 1.67 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0028639 | 0.0028639 | 0.0028639 | 0.0 | 0.01 Other | | 1.043 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 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 : 1577420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577420 -313.05544 -313.05544 162.91318 129.83437 -218.77846 577.68362 -313.05544 0 1577500 -313.05775 -313.05775 -11.46988 12.602846 8.9128765 -55.925364 -313.05775 0 1577600 -313.05779 -313.05779 -0.42946176 -0.11875037 -0.50017368 -0.66946123 -313.05779 0 1577700 -313.05779 -313.05779 0.062113292 0.043450077 0.011528315 0.13136148 -313.05779 0 1577800 -313.05779 -313.05779 0.037274014 -0.29162958 0.39175632 0.011695311 -313.05779 0 1577900 -313.05779 -313.05779 0.004316809 0.034967079 -0.020950552 -0.0010661003 -313.05779 0 1578000 -313.05779 -313.05779 -4.5385938e-05 0.00087923924 -0.00069613595 -0.00031926111 -313.05779 0 1578049 -313.05779 -313.05779 7.344653e-05 -7.678363e-05 0.00026028852 3.6834699e-05 -313.05779 0 Loop time of 10.7011 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.055439603 -313.057790377 -313.057790377 Force two-norm initial, final = 0.786254 3.55577e-07 Force max component initial, final = 0.700795 3.15904e-07 Final line search alpha, max atom move = 1 3.15904e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5829 | 9.5829 | 9.5829 | 0.0 | 89.55 Neigh | 0.31646 | 0.31646 | 0.31646 | 0.0 | 2.96 Comm | 0.13008 | 0.13008 | 0.13008 | 0.0 | 1.22 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.01 Other | | 0.6699 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25233 ave 25233 max 25233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25233 Ave neighs/atom = 217.526 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 : 1578049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578049 -312.9559 -312.9559 137.99263 17.329974 -236.44545 633.09336 -312.9559 0 1578100 -312.95905 -312.95905 -15.12421 14.675907 -7.9468271 -52.101711 -312.95905 0 1578200 -312.95922 -312.95922 -2.7732876 0.3807055 -3.2007664 -5.4998018 -312.95922 0 1578300 -312.95923 -312.95923 -0.76170943 -2.6579683 -1.6793967 2.0522367 -312.95923 0 1578400 -312.95923 -312.95923 -0.073873867 -0.078529998 -0.077599577 -0.065492024 -312.95923 0 1578500 -312.95923 -312.95923 0.016768186 0.078170408 0.019214412 -0.047080263 -312.95923 0 1578600 -312.95923 -312.95923 0.0082008669 0.016583654 0.01566027 -0.0076413229 -312.95923 0 1578700 -312.95923 -312.95923 0.0052871719 0.0046631742 0.0081959697 0.0030023718 -312.95923 0 1578800 -312.95923 -312.95923 -1.0165737e-06 2.5622799e-05 3.3648497e-05 -6.2321017e-05 -312.95923 0 1578837 -312.95923 -312.95923 2.6146075e-08 -3.7368693e-07 -4.4252353e-07 8.9464868e-07 -312.95923 0 Loop time of 13.4955 on 1 procs for 788 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.955900811 -312.959225885 -312.959225885 Force two-norm initial, final = 0.851745 2.12284e-09 Force max component initial, final = 0.768209 1.08539e-09 Final line search alpha, max atom move = 1 1.08539e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.178 | 12.178 | 12.178 | 0.0 | 90.24 Neigh | 0.39293 | 0.39293 | 0.39293 | 0.0 | 2.91 Comm | 0.30343 | 0.30343 | 0.30343 | 0.0 | 2.25 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.01 Other | | 0.6189 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 1578837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578837 -312.83792 -312.83792 175.73059 -63.301771 -201.35896 791.8525 -312.83792 0 1578900 -312.84247 -312.84247 31.209266 10.490432 51.380588 31.756779 -312.84247 0 1579000 -312.84263 -312.84263 1.1417052 4.1116426 1.8867775 -2.5733044 -312.84263 0 1579100 -312.84263 -312.84263 -0.18733035 0.26006374 -0.46116774 -0.36088703 -312.84263 0 1579200 -312.84263 -312.84263 -0.029413133 -0.024966034 -0.030890405 -0.03238296 -312.84263 0 1579287 -312.84263 -312.84263 -7.2307759e-05 4.6387602e-05 5.5122996e-05 -0.00031843388 -312.84263 0 Loop time of 7.83534 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.837919327 -312.842633505 -312.842633505 Force two-norm initial, final = 1.03226 1.6302e-06 Force max component initial, final = 0.961069 3.86396e-07 Final line search alpha, max atom move = 1 3.86396e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9926 | 6.9926 | 6.9926 | 0.0 | 89.24 Neigh | 0.23206 | 0.23206 | 0.23206 | 0.0 | 2.96 Comm | 0.10593 | 0.10593 | 0.10593 | 0.0 | 1.35 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.01 Other | | 0.5035 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 75 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 : 1579287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579287 -312.70838 -312.70838 193.19229 -142.44936 -163.82609 885.85231 -312.70838 0 1579300 -312.71325 -312.71325 -112.44989 -162.96044 -66.602777 -107.78645 -312.71325 0 1579400 -312.71405 -312.71405 -1.3223975 -5.0397439 3.8541911 -2.7816399 -312.71405 0 1579500 -312.71407 -312.71407 0.26353714 1.633158 -2.2592543 1.4167077 -312.71407 0 1579600 -312.71407 -312.71407 0.65450921 0.93475853 0.34870692 0.68006219 -312.71407 0 1579700 -312.71407 -312.71407 0.17163452 0.22393008 0.083302629 0.20767087 -312.71407 0 1579800 -312.71407 -312.71407 0.029446675 -0.047307071 0.039244721 0.096402374 -312.71407 0 1579900 -312.71407 -312.71407 0.0068922677 -0.0019186225 -0.0401271 0.062722526 -312.71407 0 1580000 -312.71407 -312.71407 0.00041743725 -0.0025080756 0.0009205236 0.0028398638 -312.71407 0 1580100 -312.71407 -312.71407 3.2904345e-08 1.3829272e-08 -2.2746814e-08 1.0763058e-07 -312.71407 0 1580123 -312.71407 -312.71407 -3.3617383e-07 -3.37506e-07 -4.1820446e-07 -2.5281104e-07 -312.71407 0 Loop time of 14.1966 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.708380401 -312.71406597 -312.71406597 Force two-norm initial, final = 1.14881 1.13305e-09 Force max component initial, final = 1.07543 5.07872e-10 Final line search alpha, max atom move = 1 5.07872e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.72 | 12.72 | 12.72 | 0.0 | 89.60 Neigh | 0.43759 | 0.43759 | 0.43759 | 0.0 | 3.08 Comm | 0.29682 | 0.29682 | 0.29682 | 0.0 | 2.09 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.018307 | 0.018307 | 0.018307 | 0.0 | 0.13 Other | | 0.7237 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 1580123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580123 -312.57392 -312.57392 175.83655 -240.05325 -138.16353 905.72644 -312.57392 0 1580200 -312.57978 -312.57978 42.665386 20.950853 3.8945856 103.15072 -312.57978 0 1580300 -312.57984 -312.57984 -0.6224402 -0.80259046 -0.5698632 -0.49486694 -312.57984 0 1580400 -312.57984 -312.57984 0.4801526 1.7321529 0.29969077 -0.59138584 -312.57984 0 1580500 -312.57984 -312.57984 0.0099477423 0.12041085 -0.0016176024 -0.088950023 -312.57984 0 1580573 -312.57984 -312.57984 -0.0019709981 0.0052354179 -0.0086605121 -0.0024879001 -312.57984 0 Loop time of 7.88622 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.573919432 -312.579838453 -312.579838453 Force two-norm initial, final = 1.19309 1.81343e-05 Force max component initial, final = 1.09987 1.05198e-05 Final line search alpha, max atom move = 1 1.05198e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8258 | 6.8258 | 6.8258 | 0.0 | 86.55 Neigh | 0.54225 | 0.54225 | 0.54225 | 0.0 | 6.88 Comm | 0.090214 | 0.090214 | 0.090214 | 0.0 | 1.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.01 Other | | 0.4267 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 84 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 : 1580573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580573 -312.44016 -312.44016 177.90895 -273.26742 -106.87652 913.87079 -312.44016 0 1580600 -312.44554 -312.44554 -11.470624 -16.593909 -12.933867 -4.8840949 -312.44554 0 1580700 -312.44597 -312.44597 8.3636839 12.720693 -5.5378215 17.90818 -312.44597 0 1580800 -312.44598 -312.44598 -0.50241242 -2.0235714 0.24721675 0.26911741 -312.44598 0 1580900 -312.44599 -312.44599 -0.28507893 0.21381351 1.2870602 -2.3561105 -312.44599 0 1581000 -312.44599 -312.44599 0.008191443 0.011238226 -0.0042569018 0.017593004 -312.44599 0 1581043 -312.44599 -312.44599 -0.019827016 -0.014496617 -0.015971823 -0.029012607 -312.44599 0 Loop time of 8.51635 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.440164724 -312.445985429 -312.445985429 Force two-norm initial, final = 1.2079 4.40376e-05 Force max component initial, final = 1.11006 3.52334e-05 Final line search alpha, max atom move = 1 3.52334e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0324 | 7.0324 | 7.0324 | 0.0 | 82.58 Neigh | 0.70416 | 0.70416 | 0.70416 | 0.0 | 8.27 Comm | 0.26135 | 0.26135 | 0.26135 | 0.0 | 3.07 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.01 Other | | 0.5171 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1581043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581043 -312.31273 -312.31273 172.35532 -284.39057 -80.258406 881.71493 -312.31273 0 1581100 -312.31783 -312.31783 2.432395 0.89213551 -2.6121211 9.0171707 -312.31783 0 1581200 -312.31798 -312.31798 -3.9724122 -10.525171 -1.7026594 0.31059374 -312.31798 0 1581300 -312.31798 -312.31798 0.36583755 2.4142935 -1.8970568 0.5802759 -312.31798 0 1581400 -312.31798 -312.31798 4.3394875e-05 0.042609807 0.050235272 -0.092714894 -312.31798 0 1581500 -312.31798 -312.31798 0.0011661094 0.0025853009 -9.2739147e-05 0.0010057665 -312.31798 0 1581534 -312.31798 -312.31798 -0.0006534307 -0.00062466541 -0.00063373435 -0.00070189234 -312.31798 0 Loop time of 8.51181 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.312726202 -312.317983915 -312.317983915 Force two-norm initial, final = 1.16923 1.38207e-06 Force max component initial, final = 1.07131 8.52659e-07 Final line search alpha, max atom move = 1 8.52659e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5764 | 7.5764 | 7.5764 | 0.0 | 89.01 Neigh | 0.34797 | 0.34797 | 0.34797 | 0.0 | 4.09 Comm | 0.16932 | 0.16932 | 0.16932 | 0.0 | 1.99 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.25 Other | | 0.3964 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 1581534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581534 -312.19637 -312.19637 213.09008 -210.65661 -35.13148 885.05834 -312.19637 0 1581600 -312.20126 -312.20126 -11.843249 1.0373718 -19.381245 -17.185874 -312.20126 0 1581700 -312.20138 -312.20138 1.1055435 7.1959312 -0.61368369 -3.2656171 -312.20138 0 1581800 -312.20138 -312.20138 -0.029238509 -0.24378864 0.45458811 -0.298515 -312.20138 0 1581900 -312.20138 -312.20138 -0.10756072 -0.93496899 0.21592073 0.39636611 -312.20138 0 1582000 -312.20138 -312.20138 0.10739238 0.12171293 0.077335958 0.12312824 -312.20138 0 1582100 -312.20138 -312.20138 0.00079752604 0.00097358523 0.00077587319 0.00064311971 -312.20138 0 1582200 -312.20138 -312.20138 5.048061e-05 8.5910482e-05 2.9511374e-05 3.6019974e-05 -312.20138 0 1582300 -312.20138 -312.20138 -1.6592314e-07 -1.6105206e-07 -1.2038784e-07 -2.1632953e-07 -312.20138 0 1582384 -312.20138 -312.20138 1.8373532e-09 1.780333e-10 1.5566126e-09 3.7774137e-09 -312.20138 0 Loop time of 14.4848 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.196370003 -312.201383695 -312.201383695 Force two-norm initial, final = 1.14118 6.7122e-12 Force max component initial, final = 1.07568 4.59045e-12 Final line search alpha, max atom move = 1 4.59045e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.855 | 12.855 | 12.855 | 0.0 | 88.75 Neigh | 0.47519 | 0.47519 | 0.47519 | 0.0 | 3.28 Comm | 0.35138 | 0.35138 | 0.35138 | 0.0 | 2.43 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.018337 | 0.018337 | 0.018337 | 0.0 | 0.13 Other | | 0.7841 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 1582384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582384 -312.09685 -312.09685 177.94347 -192.79824 -19.378733 746.00739 -312.09685 0 1582400 -312.10002 -312.10002 -203.94462 -274.6138 -284.25119 -52.968861 -312.10002 0 1582500 -312.10069 -312.10069 12.307932 1.2485131 38.488198 -2.8129141 -312.10069 0 1582600 -312.10072 -312.10072 1.6612162 1.577885 1.2194017 2.186362 -312.10072 0 1582700 -312.10072 -312.10072 -0.34724161 0.022757265 -0.45580616 -0.60867593 -312.10072 0 1582800 -312.10072 -312.10072 0.48424986 0.59982503 1.0750082 -0.22208368 -312.10072 0 1582900 -312.10072 -312.10072 0.046162947 0.43187703 0.059257176 -0.35264537 -312.10072 0 1583000 -312.10072 -312.10072 -0.042042659 0.079056676 -0.11147489 -0.09370976 -312.10072 0 1583100 -312.10072 -312.10072 -0.00087301573 -0.0026489576 0.0005350757 -0.00050516526 -312.10072 0 1583180 -312.10072 -312.10072 -0.0029552584 -0.0038111891 -0.0030154395 -0.0020391467 -312.10072 0 Loop time of 13.6818 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.096852811 -312.100724627 -312.100724627 Force two-norm initial, final = 0.968148 6.64339e-06 Force max component initial, final = 0.907022 4.63628e-06 Final line search alpha, max atom move = 1 4.63628e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12 | 12 | 12 | 0.0 | 87.71 Neigh | 0.58395 | 0.58395 | 0.58395 | 0.0 | 4.27 Comm | 0.38604 | 0.38604 | 0.38604 | 0.0 | 2.82 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 0.01 Other | | 0.7094 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 1583180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583180 -312.01499 -312.01499 140.63726 -213.55748 16.780937 618.68831 -312.01499 0 1583200 -312.01716 -312.01716 9.3000261 9.8214285 8.3527806 9.7258692 -312.01716 0 1583300 -312.0174 -312.0174 -7.4478096 -13.997715 -1.1955892 -7.1501245 -312.0174 0 1583400 -312.0174 -312.0174 -6.0911004 -5.5215231 -6.2917352 -6.4600429 -312.0174 0 1583500 -312.0174 -312.0174 0.31079091 0.4275351 0.16827545 0.33656219 -312.0174 0 1583600 -312.01741 -312.01741 -0.016599944 -0.032069472 -0.017002448 -0.00072791187 -312.01741 0 1583648 -312.01741 -312.01741 -8.97127e-05 0.00061937529 -0.00060680816 -0.00028170523 -312.01741 0 Loop time of 8.02688 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.014994288 -312.017405068 -312.017405068 Force two-norm initial, final = 0.821015 3.23722e-06 Force max component initial, final = 0.752516 7.53652e-07 Final line search alpha, max atom move = 1 7.53652e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0605 | 7.0605 | 7.0605 | 0.0 | 87.96 Neigh | 0.28819 | 0.28819 | 0.28819 | 0.0 | 3.59 Comm | 0.17074 | 0.17074 | 0.17074 | 0.0 | 2.13 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.01 Other | | 0.5061 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1583648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583648 -311.95007 -311.95007 104.40977 -134.38217 -16.368368 463.97986 -311.95007 0 1583700 -311.95143 -311.95143 -7.8069799 -16.968411 0.076962592 -6.5294917 -311.95143 0 1583800 -311.95147 -311.95147 0.49593905 0.21107515 0.29230509 0.98443692 -311.95147 0 1583900 -311.95147 -311.95147 0.2377516 -1.2453836 0.95509335 1.0035451 -311.95147 0 1584000 -311.95147 -311.95147 0.072744806 -0.095969188 0.96797959 -0.65377598 -311.95147 0 1584100 -311.95147 -311.95147 0.020543102 0.0064540783 0.028059511 0.027115716 -311.95147 0 1584200 -311.95147 -311.95147 0.0017730327 -0.0033069393 0.011290746 -0.0026647082 -311.95147 0 1584300 -311.95147 -311.95147 -0.0038985919 -0.007511893 -0.002986698 -0.0011971845 -311.95147 0 1584400 -311.95147 -311.95147 1.2550521e-06 -2.2172718e-05 2.5216656e-05 7.2121834e-07 -311.95147 0 1584500 -311.95147 -311.95147 2.6615632e-08 2.3962617e-08 -5.8476446e-08 1.1436072e-07 -311.95147 0 1584562 -311.95147 -311.95147 -1.4792365e-09 -3.3374158e-09 1.995051e-09 -3.0953447e-09 -311.95147 0 Loop time of 15.3595 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.950074204 -311.951466993 -311.951466993 Force two-norm initial, final = 0.60789 9.378e-12 Force max component initial, final = 0.564478 4.06139e-12 Final line search alpha, max atom move = 1 4.06139e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.62 | 13.62 | 13.62 | 0.0 | 88.67 Neigh | 0.30559 | 0.30559 | 0.30559 | 0.0 | 1.99 Comm | 0.40978 | 0.40978 | 0.40978 | 0.0 | 2.67 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.038719 | 0.038719 | 0.038719 | 0.0 | 0.25 Other | | 0.9853 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 66 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 : 1584562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584562 -311.90483 -311.90483 170.75135 25.326516 104.69553 382.23201 -311.90483 0 1584600 -311.90565 -311.90565 -3.3587376 -2.3777857 -4.2676309 -3.430796 -311.90565 0 1584700 -311.9057 -311.9057 1.6935899 -1.329362 3.5859531 2.8241787 -311.9057 0 1584800 -311.9057 -311.9057 2.0261787 1.8042148 2.3047788 1.9695425 -311.9057 0 1584900 -311.9057 -311.9057 1.320042 1.7147747 0.87743987 1.3679115 -311.9057 0 1585000 -311.9057 -311.9057 0.0059843203 0.004414742 0.00525084 0.0082873789 -311.9057 0 1585100 -311.9057 -311.9057 0.00028450054 -0.00014859966 -0.00015448394 0.0011565852 -311.9057 0 1585200 -311.9057 -311.9057 9.6262446e-07 -4.2460019e-07 -9.0849924e-07 4.2209728e-06 -311.9057 0 1585211 -311.9057 -311.9057 -7.403254e-07 -1.6561743e-06 -2.1038906e-06 1.5390887e-06 -311.9057 0 Loop time of 10.8643 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.904829673 -311.905701772 -311.905701772 Force two-norm initial, final = 0.497397 3.93842e-09 Force max component initial, final = 0.465108 2.5605e-09 Final line search alpha, max atom move = 1 2.5605e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.695 | 9.695 | 9.695 | 0.0 | 89.24 Neigh | 0.2538 | 0.2538 | 0.2538 | 0.0 | 2.34 Comm | 0.15072 | 0.15072 | 0.15072 | 0.0 | 1.39 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.01 Other | | 0.7629 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 44 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 : 1585211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585211 -311.88072 -311.88072 47.20662 -77.305858 37.763668 181.16205 -311.88072 0 1585300 -311.88097 -311.88097 2.4473939 2.8892158 0.73734223 3.7156236 -311.88097 0 1585400 -311.88098 -311.88098 1.1878795 4.2253657 -1.2129767 0.55124939 -311.88098 0 1585500 -311.88098 -311.88098 0.35619149 0.62440199 -0.0083496832 0.45252217 -311.88098 0 1585600 -311.88098 -311.88098 -0.30823268 0.02027954 -4.0070536 3.0620761 -311.88098 0 1585700 -311.88098 -311.88098 0.021573614 -0.055600416 0.11521828 0.0051029758 -311.88098 0 1585800 -311.88098 -311.88098 -0.009831022 -0.016589504 -0.016161232 0.0032576695 -311.88098 0 1585900 -311.88098 -311.88098 -0.00011583361 0.00083013244 -0.00040437 -0.00077326328 -311.88098 0 1585955 -311.88098 -311.88098 -3.2266427e-06 2.6528142e-05 -0.00012016608 8.3958012e-05 -311.88098 0 Loop time of 12.3693 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.880719165 -311.880978656 -311.880978656 Force two-norm initial, final = 0.251996 4.00815e-07 Force max component initial, final = 0.2205 1.46263e-07 Final line search alpha, max atom move = 1 1.46263e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.139 | 11.139 | 11.139 | 0.0 | 90.05 Neigh | 0.28648 | 0.28648 | 0.28648 | 0.0 | 2.32 Comm | 0.23628 | 0.23628 | 0.23628 | 0.0 | 1.91 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.01 Other | | 0.7057 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 39 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 : 1585955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585955 -311.87693 -311.87693 -48.183071 -100.97196 -6.09868 -37.478576 -311.87693 0 1586000 -311.87695 -311.87695 -2.7507354 -2.3589399 0.13573541 -6.0290017 -311.87695 0 1586100 -311.87695 -311.87695 0.65456118 0.84484056 0.2948372 0.82400578 -311.87695 0 1586200 -311.87695 -311.87695 0.84404832 0.45771033 0.75298707 1.3214476 -311.87695 0 1586300 -311.87695 -311.87695 -0.19008823 -0.074496056 -0.12080101 -0.37496763 -311.87695 0 1586400 -311.87695 -311.87695 -0.073304886 -0.11429195 -0.15272183 0.047099113 -311.87695 0 1586500 -311.87695 -311.87695 0.0037336036 -0.0063365411 0.0047856257 0.012751726 -311.87695 0 1586567 -311.87695 -311.87695 0.00044977774 0.0028575643 -0.0026434858 0.0011352547 -311.87695 0 Loop time of 10.0309 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.876927909 -311.876948122 -311.876948122 Force two-norm initial, final = 0.132156 6.50908e-06 Force max component initial, final = 0.122907 3.47838e-06 Final line search alpha, max atom move = 1 3.47838e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3285 | 9.3285 | 9.3285 | 0.0 | 93.00 Neigh | 0.018013 | 0.018013 | 0.018013 | 0.0 | 0.18 Comm | 0.19442 | 0.19442 | 0.19442 | 0.0 | 1.94 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.01 Other | | 0.4882 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 1586567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586567 -311.89343 -311.89343 -48.998872 0.037984089 3.9147695 -150.94937 -311.89343 0 1586600 -311.89354 -311.89354 4.0298585 -9.2634395 17.749641 3.6033741 -311.89354 0 1586700 -311.89355 -311.89355 -0.24882639 0.15615615 -3.8594267 2.9567914 -311.89355 0 1586800 -311.89355 -311.89355 -0.75410374 -0.78636805 -0.48237803 -0.99356513 -311.89355 0 1586900 -311.89355 -311.89355 -0.81133458 -0.61649399 -0.90953766 -0.90797208 -311.89355 0 1587000 -311.89355 -311.89355 -0.046607751 -0.086343202 -0.050671491 -0.0028085594 -311.89355 0 1587100 -311.89355 -311.89355 -0.00038162871 -0.00085319941 0.00089633015 -0.0011880169 -311.89355 0 1587129 -311.89355 -311.89355 0.00011035197 8.4190681e-05 0.0001393558 0.00010750944 -311.89355 0 Loop time of 9.39499 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.893426951 -311.893551995 -311.893551995 Force two-norm initial, final = 0.188659 2.37851e-07 Force max component initial, final = 0.18373 1.69605e-07 Final line search alpha, max atom move = 1 1.69605e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6167 | 8.6167 | 8.6167 | 0.0 | 91.72 Neigh | 0.066213 | 0.066213 | 0.066213 | 0.0 | 0.70 Comm | 0.14117 | 0.14117 | 0.14117 | 0.0 | 1.50 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.01 Other | | 0.5693 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 1587129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587129 -311.93064 -311.93064 -77.126244 54.108203 -39.727159 -245.75978 -311.93064 0 1587200 -311.93108 -311.93108 1.3391752 15.038577 -16.002149 4.9810979 -311.93108 0 1587300 -311.93109 -311.93109 -0.44946246 -1.0833164 -1.0090667 0.74399565 -311.93109 0 1587400 -311.93109 -311.93109 -0.26032154 -0.31295746 -0.55395115 0.085943986 -311.93109 0 1587500 -311.93109 -311.93109 -0.012750264 0.059958534 -0.013847427 -0.084361898 -311.93109 0 1587600 -311.93109 -311.93109 -0.012470246 -0.0096925536 -0.0065426485 -0.021175534 -311.93109 0 1587700 -311.93109 -311.93109 -2.0143172e-05 7.2474791e-06 1.6556532e-05 -8.4233526e-05 -311.93109 0 1587709 -311.93109 -311.93109 -5.6428896e-06 -6.7887952e-05 7.7419581e-05 -2.6460298e-05 -311.93109 0 Loop time of 9.85559 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.930643087 -311.931093643 -311.931093643 Force two-norm initial, final = 0.322599 1.34274e-07 Force max component initial, final = 0.299105 9.42176e-08 Final line search alpha, max atom move = 1 9.42176e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8912 | 8.8912 | 8.8912 | 0.0 | 90.21 Neigh | 0.24509 | 0.24509 | 0.24509 | 0.0 | 2.49 Comm | 0.20539 | 0.20539 | 0.20539 | 0.0 | 2.08 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.01 Other | | 0.5123 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 1587709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587709 -311.98878 -311.98878 -105.73949 60.970466 2.4055489 -380.59449 -311.98878 0 1587800 -311.98981 -311.98981 8.5579024 8.6707064 10.99397 6.0090308 -311.98981 0 1587900 -311.98983 -311.98983 -1.0900539 -1.7967981 -2.5484776 1.075114 -311.98983 0 1588000 -311.98983 -311.98983 0.57128114 -0.17550127 0.43949746 1.4498472 -311.98983 0 1588100 -311.98983 -311.98983 0.038320935 0.048670548 0.087551243 -0.021258984 -311.98983 0 1588200 -311.98983 -311.98983 0.0016868497 0.0066571466 7.8466379e-05 -0.001675064 -311.98983 0 1588300 -311.98983 -311.98983 0.010781929 0.018287717 0.0025117085 0.011546361 -311.98983 0 1588388 -311.98983 -311.98983 0.001393852 0.0030736334 -0.0021686907 0.0032766135 -311.98983 0 Loop time of 11.595 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.988778113 -311.989829158 -311.989829158 Force two-norm initial, final = 0.487668 6.27083e-06 Force max component initial, final = 0.463147 3.98733e-06 Final line search alpha, max atom move = 1 3.98733e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 88.09 Neigh | 0.37768 | 0.37768 | 0.37768 | 0.0 | 3.26 Comm | 0.22007 | 0.22007 | 0.22007 | 0.0 | 1.90 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.01 Other | | 0.7818 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1588388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588388 -312.06531 -312.06531 -102.02938 184.69666 26.645309 -517.4301 -312.06531 0 1588400 -312.0667 -312.0667 -56.023325 -85.645609 3.3555597 -85.779924 -312.0667 0 1588500 -312.06713 -312.06713 5.2845873 7.0423985 2.7193247 6.0920388 -312.06713 0 1588600 -312.06714 -312.06714 0.49648626 0.16806098 0.96189327 0.35950452 -312.06714 0 1588700 -312.06714 -312.06714 0.11286869 -0.41018275 0.26005396 0.48873486 -312.06714 0 1588800 -312.06714 -312.06714 -0.010951382 -0.045746388 -0.016805128 0.02969737 -312.06714 0 1588900 -312.06714 -312.06714 0.010924234 -0.063221231 -0.010664534 0.10665847 -312.06714 0 1589000 -312.06714 -312.06714 0.0052328888 0.0070632647 0.0086747642 -3.9362472e-05 -312.06714 0 1589100 -312.06714 -312.06714 9.6038938e-05 -0.0021593104 0.0018585993 0.00058882796 -312.06714 0 1589197 -312.06714 -312.06714 -1.0688723e-05 -1.2272453e-05 -1.4751908e-05 -5.0418072e-06 -312.06714 0 Loop time of 13.616 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.065305301 -312.067141329 -312.067141329 Force two-norm initial, final = 0.690868 3.20686e-08 Force max component initial, final = 0.629548 1.79458e-08 Final line search alpha, max atom move = 1 1.79458e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.385 | 12.385 | 12.385 | 0.0 | 90.96 Neigh | 0.28008 | 0.28008 | 0.28008 | 0.0 | 2.06 Comm | 0.24945 | 0.24945 | 0.24945 | 0.0 | 1.83 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 0.01 Other | | 0.6992 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589197 -312.15803 -312.15803 -120.94869 221.85446 39.662293 -624.36284 -312.15803 0 1589200 -312.15891 -312.15891 -78.213308 -587.52915 487.60592 -134.71669 -312.15891 0 1589300 -312.16071 -312.16071 9.474857 -10.81129 24.179892 15.05597 -312.16071 0 1589400 -312.16076 -312.16076 -0.010314021 1.7638618 -0.45973733 -1.3350666 -312.16076 0 1589500 -312.16076 -312.16076 -0.28334715 -2.2584572 0.039579962 1.3688358 -312.16076 0 1589600 -312.16076 -312.16076 0.19867377 0.25627644 0.18287274 0.15687212 -312.16076 0 1589700 -312.16076 -312.16076 0.00098408335 -0.060709827 0.095870812 -0.032208735 -312.16076 0 1589800 -312.16076 -312.16076 -0.053583823 0.0088477725 -0.13448613 -0.035113113 -312.16076 0 1589900 -312.16076 -312.16076 -0.077982086 -0.15217186 -0.0012473581 -0.080527039 -312.16076 0 1590000 -312.16076 -312.16076 -0.00018228617 -0.0052370021 0.0040124699 0.00067767368 -312.16076 0 1590004 -312.16076 -312.16076 -3.422203e-05 -0.00090744963 0.00057117328 0.00023361026 -312.16076 0 Loop time of 14.0034 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 = -312.158026335 -312.160764927 -312.160764927 Force two-norm initial, final = 0.833987 1.69445e-06 Force max component initial, final = 0.759507 1.10344e-06 Final line search alpha, max atom move = 1 1.10344e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.294 | 12.294 | 12.294 | 0.0 | 87.79 Neigh | 0.6454 | 0.6454 | 0.6454 | 0.0 | 4.61 Comm | 0.27973 | 0.27973 | 0.27973 | 0.0 | 2.00 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0019572 | 0.0019572 | 0.0019572 | 0.0 | 0.01 Other | | 0.7821 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590004 -312.26542 -312.26542 -137.76076 229.06511 47.815438 -690.16281 -312.26542 0 1590100 -312.2691 -312.2691 -1.8808733 -7.2921788 -6.074157 7.7237159 -312.2691 0 1590200 -312.26915 -312.26915 -3.6897915 -2.6714238 -3.0168736 -5.381077 -312.26915 0 1590300 -312.26915 -312.26915 -1.8396482 -1.4136406 -0.91014876 -3.1951551 -312.26915 0 1590400 -312.26915 -312.26915 -3.2633952 -1.9044366 -2.3066297 -5.5791192 -312.26915 0 1590500 -312.26915 -312.26915 -0.12301231 -0.12248214 -0.13757436 -0.10898043 -312.26915 0 1590600 -312.26915 -312.26915 0.00085575256 0.0012630202 0.001551464 -0.00024722653 -312.26915 0 1590700 -312.26915 -312.26915 2.3005903e-05 -0.00089012609 -0.0010541389 0.0020132827 -312.26915 0 1590800 -312.26915 -312.26915 -2.330737e-07 -4.5696774e-08 -3.6678467e-07 -2.8673966e-07 -312.26915 0 1590900 -312.26915 -312.26915 6.0241265e-09 4.6098762e-09 8.9202767e-09 4.5422264e-09 -312.26915 0 1590980 -312.26915 -312.26915 -1.2207462e-09 1.9927354e-09 -3.5086518e-09 -2.1463221e-09 -312.26915 0 Loop time of 16.7278 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.265415488 -312.269154755 -312.269154755 Force two-norm initial, final = 0.918391 6.55201e-12 Force max component initial, final = 0.839362 4.26629e-12 Final line search alpha, max atom move = 1 4.26629e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.589 | 14.589 | 14.589 | 0.0 | 87.21 Neigh | 0.79957 | 0.79957 | 0.79957 | 0.0 | 4.78 Comm | 0.41465 | 0.41465 | 0.41465 | 0.0 | 2.48 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0024214 | 0.0024214 | 0.0024214 | 0.0 | 0.01 Other | | 0.9219 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 1590980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590980 -312.38492 -312.38492 -150.77817 266.24856 101.17262 -819.7557 -312.38492 0 1591000 -312.38858 -312.38858 -96.294037 -251.78428 62.976002 -100.07383 -312.38858 0 1591100 -312.3896 -312.3896 17.114127 25.741944 42.50528 -16.904844 -312.3896 0 1591200 -312.38968 -312.38968 4.784375 5.1708246 2.5288243 6.653476 -312.38968 0 1591300 -312.38968 -312.38968 -1.9222086 -4.8588315 -3.9203161 3.0125219 -312.38968 0 1591400 -312.38969 -312.38969 0.85894418 0.9492131 1.1657482 0.46187126 -312.38969 0 1591500 -312.38969 -312.38969 -0.00023705638 0.015580012 0.0055643505 -0.021855532 -312.38969 0 1591540 -312.38969 -312.38969 -0.012964845 -0.02350228 -0.012009777 -0.0033824769 -312.38969 0 Loop time of 9.80041 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.384918562 -312.389686583 -312.389686583 Force two-norm initial, final = 1.08849 3.77961e-05 Force max component initial, final = 0.996683 2.85588e-05 Final line search alpha, max atom move = 1 2.85588e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3798 | 8.3798 | 8.3798 | 0.0 | 85.51 Neigh | 0.58337 | 0.58337 | 0.58337 | 0.0 | 5.95 Comm | 0.19164 | 0.19164 | 0.19164 | 0.0 | 1.96 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.01 Other | | 0.644 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 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 : 1591540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591540 -312.51346 -312.51346 -159.4947 263.47213 122.18325 -864.13949 -312.51346 0 1591600 -312.51877 -312.51877 14.095447 -4.1639229 42.775027 3.6752354 -312.51877 0 1591700 -312.51907 -312.51907 -5.0382939 -7.1825002 -4.2163992 -3.7159825 -312.51907 0 1591800 -312.51907 -312.51907 1.0034491 2.2501746 -0.10666979 0.86684255 -312.51907 0 1591900 -312.51908 -312.51908 0.060432627 0.78222065 -0.25754263 -0.34338014 -312.51908 0 1592000 -312.51908 -312.51908 -0.025334581 -0.12909161 -0.029392475 0.082480346 -312.51908 0 1592100 -312.51908 -312.51908 -0.020837612 -0.047516157 -0.0015930502 -0.01340363 -312.51908 0 1592200 -312.51908 -312.51908 -0.00020671233 -0.00028609627 -0.00012964125 -0.00020439947 -312.51908 0 1592300 -312.51908 -312.51908 6.116956e-06 4.3579472e-05 -3.6281483e-05 1.1052879e-05 -312.51908 0 1592400 -312.51908 -312.51908 -2.2054025e-08 -2.1791371e-08 -1.9959973e-08 -2.4410732e-08 -312.51908 0 1592497 -312.51908 -312.51908 1.4100192e-09 -3.0732054e-09 1.9715027e-09 5.3317604e-09 -312.51908 0 Loop time of 16.3451 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.513455513 -312.519078016 -312.519078016 Force two-norm initial, final = 1.14408 1.54428e-11 Force max component initial, final = 1.0503 6.48174e-12 Final line search alpha, max atom move = 1 6.48174e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.688 | 14.688 | 14.688 | 0.0 | 89.86 Neigh | 0.49571 | 0.49571 | 0.49571 | 0.0 | 3.03 Comm | 0.24912 | 0.24912 | 0.24912 | 0.0 | 1.52 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0022449 | 0.0022449 | 0.0022449 | 0.0 | 0.01 Other | | 0.9101 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 113 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 : 1592497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592497 -312.64635 -312.64635 -162.19265 235.49034 115.53204 -837.60034 -312.64635 0 1592500 -312.64889 -312.64889 -265.52733 -970.07716 434.49225 -260.99708 -312.64889 0 1592600 -312.65172 -312.65172 1.7817003 28.973729 -39.654846 16.026218 -312.65172 0 1592700 -312.65186 -312.65186 0.87087537 3.1660176 2.430696 -2.9840874 -312.65186 0 1592800 -312.65186 -312.65186 0.49919212 1.0767218 0.40597572 0.014878824 -312.65186 0 1592900 -312.65186 -312.65186 0.64532297 0.30604319 0.78231531 0.84761041 -312.65186 0 1593000 -312.65186 -312.65186 0.039139201 0.014299611 -0.13363788 0.23675587 -312.65186 0 1593025 -312.65186 -312.65186 -0.013787537 -0.022690589 -0.045254588 0.026582567 -312.65186 0 Loop time of 9.26676 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.646346247 -312.651858997 -312.651858997 Force two-norm initial, final = 1.10529 8.41122e-05 Force max component initial, final = 1.0177 5.49708e-05 Final line search alpha, max atom move = 1 5.49708e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8038 | 7.8038 | 7.8038 | 0.0 | 84.21 Neigh | 0.54426 | 0.54426 | 0.54426 | 0.0 | 5.87 Comm | 0.25034 | 0.25034 | 0.25034 | 0.0 | 2.70 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.22 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.01 Other | | 0.6466 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 1593025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593025 -312.77618 -312.77618 -156.34015 192.53712 145.62788 -807.18544 -312.77618 0 1593100 -312.78162 -312.78162 -6.2033486 -0.99220914 1.7567206 -19.374557 -312.78162 0 1593200 -312.78173 -312.78173 1.2191265 0.44301872 1.0891591 2.1252018 -312.78173 0 1593300 -312.78173 -312.78173 1.587175 1.0859144 2.0894071 1.5862034 -312.78173 0 1593400 -312.78173 -312.78173 0.14502541 0.3132023 0.38473596 -0.26286202 -312.78173 0 1593500 -312.78173 -312.78173 -0.0061435794 0.012271979 0.029240524 -0.059943242 -312.78173 0 1593600 -312.78173 -312.78173 0.070720798 0.098867022 0.18518263 -0.071887259 -312.78173 0 1593700 -312.78173 -312.78173 -0.0040049332 0.001248284 0.024383917 -0.037647001 -312.78173 0 1593738 -312.78173 -312.78173 -0.0039054372 -0.0062323035 -0.0065941686 0.0011101605 -312.78173 0 Loop time of 12.1375 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.776183248 -312.78173469 -312.78173469 Force two-norm initial, final = 1.06196 1.83432e-05 Force max component initial, final = 0.98048 8.0072e-06 Final line search alpha, max atom move = 1 8.0072e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.79 | 10.79 | 10.79 | 0.0 | 88.90 Neigh | 0.44162 | 0.44162 | 0.44162 | 0.0 | 3.64 Comm | 0.35915 | 0.35915 | 0.35915 | 0.0 | 2.96 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.01 Other | | 0.5447 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 1593738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593738 -312.89703 -312.89703 -142.61991 129.99648 181.50802 -739.36422 -312.89703 0 1593800 -312.90187 -312.90187 77.349451 151.27497 79.873891 0.8994917 -312.90187 0 1593900 -312.90215 -312.90215 0.1804675 -2.8557796 6.5079095 -3.1107274 -312.90215 0 1594000 -312.90216 -312.90216 -0.33347162 -1.5648479 0.18680897 0.3776241 -312.90216 0 1594100 -312.90216 -312.90216 -0.39100398 -0.27102033 -0.49606443 -0.40592718 -312.90216 0 1594200 -312.90216 -312.90216 0.0017379503 0.0069201074 -0.002598201 0.00089194449 -312.90216 0 1594250 -312.90216 -312.90216 0.00077072576 0.0013078092 0.0018728392 -0.0008684711 -312.90216 0 Loop time of 8.95002 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.897032469 -312.90215722 -312.90215722 Force two-norm initial, final = 0.974217 3.02504e-06 Force max component initial, final = 0.897819 2.27326e-06 Final line search alpha, max atom move = 1 2.27326e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7778 | 7.7778 | 7.7778 | 0.0 | 86.90 Neigh | 0.56356 | 0.56356 | 0.56356 | 0.0 | 6.30 Comm | 0.11453 | 0.11453 | 0.11453 | 0.0 | 1.28 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.01 Other | | 0.4928 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 1594250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594250 -313.00362 -313.00362 -151.37807 21.375006 196.26241 -671.77163 -313.00362 0 1594300 -313.00704 -313.00704 37.078365 98.052869 48.661008 -35.478782 -313.00704 0 1594400 -313.00748 -313.00748 -1.3062328 -4.8240407 9.1386545 -8.2333122 -313.00748 0 1594500 -313.00749 -313.00749 0.35224617 -1.6654923 2.4411966 0.28103412 -313.00749 0 1594600 -313.0075 -313.0075 -0.078697911 -0.096899278 0.18063828 -0.31983273 -313.0075 0 1594700 -313.0075 -313.0075 0.30165513 0.065444341 0.43214326 0.40737778 -313.0075 0 1594800 -313.0075 -313.0075 0.10315961 0.27380902 -0.056126896 0.091796696 -313.0075 0 1594900 -313.0075 -313.0075 0.1126463 0.037915358 0.23898427 0.061039258 -313.0075 0 1595000 -313.0075 -313.0075 0.004185117 0.0052375161 0.0012777448 0.00604009 -313.0075 0 1595100 -313.0075 -313.0075 -6.3977041e-05 -0.00010739693 -0.00013285395 4.8319756e-05 -313.0075 0 1595154 -313.0075 -313.0075 8.4690691e-08 -4.7277178e-07 2.502436e-07 4.7660025e-07 -313.0075 0 Loop time of 15.5551 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.003615621 -313.007496127 -313.007496127 Force two-norm initial, final = 0.881376 5.4687e-09 Force max component initial, final = 0.815467 1.07349e-09 Final line search alpha, max atom move = 1 1.07349e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.983 | 13.983 | 13.983 | 0.0 | 89.89 Neigh | 0.35704 | 0.35704 | 0.35704 | 0.0 | 2.30 Comm | 0.32773 | 0.32773 | 0.32773 | 0.0 | 2.11 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.01 Other | | 0.8847 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 1595154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595154 -313.08967 -313.08967 -195.22172 -142.00638 206.15474 -649.81352 -313.08967 0 1595200 -313.09232 -313.09232 107.74392 92.971272 61.756974 168.5035 -313.09232 0 1595300 -313.09265 -313.09265 -10.395153 3.1179532 0.54885186 -34.852264 -313.09265 0 1595400 -313.09266 -313.09266 0.78068437 -1.0243334 3.0062537 0.36013274 -313.09266 0 1595500 -313.09266 -313.09266 0.40596253 -0.54389095 1.1255342 0.63624434 -313.09266 0 1595600 -313.09266 -313.09266 -0.18314642 -0.20277534 -0.16066552 -0.18599841 -313.09266 0 1595700 -313.09266 -313.09266 0.20956798 0.15936528 0.42312709 0.046211578 -313.09266 0 1595800 -313.09266 -313.09266 -0.04075209 -0.056792496 -0.040725626 -0.024738148 -313.09266 0 1595900 -313.09266 -313.09266 -0.0038988695 -0.0025524572 -0.0048642902 -0.0042798612 -313.09266 0 1596000 -313.09266 -313.09266 2.4294243e-08 2.4456293e-08 5.8463489e-08 -1.0037051e-08 -313.09266 0 1596078 -313.09266 -313.09266 8.8878844e-09 8.2642047e-09 9.6590803e-09 8.7403682e-09 -313.09266 0 Loop time of 15.8524 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.089668578 -313.092662627 -313.092662627 Force two-norm initial, final = 0.867176 2.14187e-11 Force max component initial, final = 0.788593 1.17164e-11 Final line search alpha, max atom move = 1 1.17164e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.924 | 13.924 | 13.924 | 0.0 | 87.84 Neigh | 0.57323 | 0.57323 | 0.57323 | 0.0 | 3.62 Comm | 0.34411 | 0.34411 | 0.34411 | 0.0 | 2.17 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0020618 | 0.0020618 | 0.0020618 | 0.0 | 0.01 Other | | 1.009 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596078 -313.15058 -313.15058 -152.0867 -186.21111 218.72515 -488.77415 -313.15058 0 1596100 -313.15187 -313.15187 -18.937803 -56.492675 -15.845166 15.524433 -313.15187 0 1596200 -313.15216 -313.15216 0.93928476 3.9483328 4.9569175 -6.0873961 -313.15216 0 1596300 -313.15218 -313.15218 0.66609694 -0.44172898 1.2796015 1.1604183 -313.15218 0 1596400 -313.15218 -313.15218 0.5347883 0.49262663 0.62197686 0.4897614 -313.15218 0 1596500 -313.15218 -313.15218 0.23229604 0.13842071 0.46166709 0.096800319 -313.15218 0 1596600 -313.15218 -313.15218 0.80267242 0.91140676 -0.23288856 1.7294991 -313.15218 0 1596700 -313.15218 -313.15218 0.0086838897 6.0690061e-05 -0.0094132099 0.035404189 -313.15218 0 1596736 -313.15218 -313.15218 0.012941934 0.030411054 0.0025921884 0.0058225587 -313.15218 0 Loop time of 11.4403 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.150583403 -313.152178615 -313.152178615 Force two-norm initial, final = 0.701394 3.78299e-05 Force max component initial, final = 0.592967 3.6889e-05 Final line search alpha, max atom move = 1 3.6889e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9177 | 9.9177 | 9.9177 | 0.0 | 86.69 Neigh | 0.50962 | 0.50962 | 0.50962 | 0.0 | 4.45 Comm | 0.31752 | 0.31752 | 0.31752 | 0.0 | 2.78 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.01 Other | | 0.6938 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 110 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 : 1596736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596736 -313.18333 -313.18333 -79.018381 -284.95091 270.0047 -222.10893 -313.18333 0 1596800 -313.18382 -313.18382 -3.6336217 -15.079871 -0.76968728 4.9486934 -313.18382 0 1596900 -313.18382 -313.18382 -0.31508271 -0.09689407 -1.1101652 0.26181117 -313.18382 0 1597000 -313.18383 -313.18383 0.86399214 0.98934629 0.896546 0.70608412 -313.18383 0 1597100 -313.18383 -313.18383 -0.021605292 -0.046573678 -0.062007208 0.043765009 -313.18383 0 1597200 -313.18383 -313.18383 -3.8305772e-05 -0.0033498723 0.00011087086 0.0031240841 -313.18383 0 1597300 -313.18383 -313.18383 -1.9573561e-07 -1.1637751e-07 -4.1194367e-06 3.6486074e-06 -313.18383 0 1597348 -313.18383 -313.18383 -4.8505328e-07 -4.77332e-07 -3.4023423e-07 -6.3759362e-07 -313.18383 0 Loop time of 10.319 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.183331935 -313.18382556 -313.18382556 Force two-norm initial, final = 0.55204 1.58516e-09 Force max component initial, final = 0.34561 7.7335e-10 Final line search alpha, max atom move = 1 7.7335e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3077 | 9.3077 | 9.3077 | 0.0 | 90.20 Neigh | 0.21929 | 0.21929 | 0.21929 | 0.0 | 2.13 Comm | 0.23758 | 0.23758 | 0.23758 | 0.0 | 2.30 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.01 Other | | 0.5528 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1597348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597348 -313.18909 -313.18909 -20.650813 -336.41532 307.60632 -33.143438 -313.18909 0 1597400 -313.18924 -313.18924 2.3615886 3.1940469 2.5531275 1.3375914 -313.18924 0 1597500 -313.18924 -313.18924 -1.6485004 -1.9845832 -1.3077867 -1.6531312 -313.18924 0 1597600 -313.18924 -313.18924 -0.50080654 -1.0450727 -0.99033635 0.53298947 -313.18924 0 1597700 -313.18924 -313.18924 -0.067789925 -0.07482559 -0.025723022 -0.10282116 -313.18924 0 1597773 -313.18924 -313.18924 -0.024360422 -0.026354056 -0.0083921465 -0.038335062 -313.18924 0 Loop time of 7.05657 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.189087006 -313.189242212 -313.189242212 Force two-norm initial, final = 0.554655 6.0886e-05 Force max component initial, final = 0.407987 4.64903e-05 Final line search alpha, max atom move = 1 4.64903e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4692 | 6.4692 | 6.4692 | 0.0 | 91.68 Neigh | 0.04921 | 0.04921 | 0.04921 | 0.0 | 0.70 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 1.47 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.017234 | 0.017234 | 0.017234 | 0.0 | 0.24 Other | | 0.4172 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597773 -313.17142 -313.17142 22.184154 -360.7429 321.1278 106.16756 -313.17142 0 1597800 -313.17165 -313.17165 2.1147347 2.1812945 1.4996933 2.6632164 -313.17165 0 1597900 -313.17166 -313.17166 0.40084571 0.92759251 0.3436961 -0.068751487 -313.17166 0 1598000 -313.17166 -313.17166 0.095707609 -0.43233092 -0.10965073 0.82910447 -313.17166 0 1598100 -313.17166 -313.17166 0.3985055 0.77648532 0.34909925 0.069931945 -313.17166 0 1598200 -313.17166 -313.17166 -0.0092107924 -0.0089927444 -0.0087154068 -0.0099242259 -313.17166 0 1598300 -313.17166 -313.17166 -0.00035533946 -0.00046899223 -0.00038877517 -0.00020825097 -313.17166 0 1598400 -313.17166 -313.17166 3.0464613e-07 1.3688912e-06 1.3567657e-06 -1.8117184e-06 -313.17166 0 1598500 -313.17166 -313.17166 4.9501149e-08 -3.3896814e-07 9.2005701e-08 3.9546589e-07 -313.17166 0 1598600 -313.17166 -313.17166 2.4359825e-08 -2.9776326e-08 2.3358187e-08 7.9497614e-08 -313.17166 0 1598639 -313.17166 -313.17166 -5.0756473e-09 -3.4140312e-09 -2.1631221e-09 -9.6497886e-09 -313.17166 0 Loop time of 14.4701 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 = -313.171416669 -313.171663182 -313.171663182 Force two-norm initial, final = 0.601027 2.45336e-11 Force max component initial, final = 0.437478 1.17019e-11 Final line search alpha, max atom move = 1 1.17019e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.235 | 13.235 | 13.235 | 0.0 | 91.46 Neigh | 0.15858 | 0.15858 | 0.15858 | 0.0 | 1.10 Comm | 0.27386 | 0.27386 | 0.27386 | 0.0 | 1.89 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.01 Other | | 0.8004 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598639 -313.19472 -313.19472 -29.114204 2.8753927 46.352452 -136.57046 -313.19472 0 1598700 -313.19487 -313.19487 0.99796725 3.2623605 0.47947639 -0.74793514 -313.19487 0 1598800 -313.19488 -313.19488 -0.038701497 0.98450596 -0.57321232 -0.52739812 -313.19488 0 1598900 -313.19488 -313.19488 -0.0054791664 0.082537641 -0.20102127 0.10204613 -313.19488 0 1599000 -313.19488 -313.19488 0.010091848 -0.05225204 -0.017771885 0.10029947 -313.19488 0 1599100 -313.19488 -313.19488 5.1282946e-05 -0.00096976814 0.00032735597 0.00079626101 -313.19488 0 1599200 -313.19488 -313.19488 6.0427227e-06 -4.1149453e-05 -1.0218336e-05 6.9495957e-05 -313.19488 0 1599300 -313.19488 -313.19488 -1.5198813e-08 -4.7953175e-07 2.1960429e-07 2.1433102e-07 -313.19488 0 1599400 -313.19488 -313.19488 -3.603103e-08 -7.0725545e-08 -4.4176704e-08 6.8091578e-09 -313.19488 0 1599446 -313.19488 -313.19488 -7.0240511e-09 -1.0718642e-08 -1.8557493e-09 -8.4977617e-09 -313.19488 0 Loop time of 13.5469 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.194721447 -313.194882502 -313.194882502 Force two-norm initial, final = 0.181673 1.7248e-11 Force max component initial, final = 0.165626 1.29985e-11 Final line search alpha, max atom move = 1 1.29985e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.449 | 12.449 | 12.449 | 0.0 | 91.89 Neigh | 0.21714 | 0.21714 | 0.21714 | 0.0 | 1.60 Comm | 0.27152 | 0.27152 | 0.27152 | 0.0 | 2.00 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.01 Other | | 0.6075 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 44 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 : 1599446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599446 -313.16403 -313.16403 79.427372 -305.81218 328.6441 215.45019 -313.16403 0 1599500 -313.16448 -313.16448 -13.26353 -15.956123 1.8173944 -25.65186 -313.16448 0 1599600 -313.1645 -313.1645 -0.61490321 -0.2411346 0.70926345 -2.3128385 -313.1645 0 1599700 -313.1645 -313.1645 -0.74042258 -0.34058044 -0.75457398 -1.1261133 -313.1645 0 1599800 -313.1645 -313.1645 -0.064429922 -0.072217265 -0.064236694 -0.056835806 -313.1645 0 1599900 -313.1645 -313.1645 -0.0061609262 -0.00064012012 0.018577946 -0.036420605 -313.1645 0 1599961 -313.1645 -313.1645 0.00084190345 0.00047976416 0.0031648609 -0.0011189147 -313.1645 0 Loop time of 8.64892 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.164029415 -313.16450244 -313.16450244 Force two-norm initial, final = 0.607956 1.24135e-05 Force max component initial, final = 0.398548 3.8373e-06 Final line search alpha, max atom move = 1 3.8373e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8576 | 7.8576 | 7.8576 | 0.0 | 90.85 Neigh | 0.21292 | 0.21292 | 0.21292 | 0.0 | 2.46 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 1.36 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.01 Other | | 0.4594 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599961 -313.1256 -313.1256 128.47867 -224.9483 306.03228 304.35202 -313.1256 0 1600000 -313.12627 -313.12627 -3.1236325 -3.2746798 -6.2619937 0.16577616 -313.12627 0 1600100 -313.12632 -313.12632 -0.60956294 -1.6136658 -0.16160403 -0.053418985 -313.12632 0 1600200 -313.12632 -313.12632 0.12487896 -0.96564349 0.69994284 0.64033753 -313.12632 0 1600300 -313.12632 -313.12632 0.82537412 0.95879527 0.95766994 0.55965716 -313.12632 0 1600400 -313.12632 -313.12632 -0.012225926 0.037108103 0.014420473 -0.088206355 -313.12632 0 1600500 -313.12632 -313.12632 -0.011134697 0.012425237 -0.00044011855 -0.045389208 -313.12632 0 1600600 -313.12632 -313.12632 -0.0042137125 0.0018079434 -0.0017340267 -0.012715054 -313.12632 0 1600700 -313.12632 -313.12632 -4.9919125e-08 5.2042769e-07 -7.5427059e-07 8.4085519e-08 -313.12632 0 1600731 -313.12632 -313.12632 6.4109592e-07 3.1007213e-06 1.0357655e-05 -1.1535088e-05 -313.12632 0 Loop time of 12.9187 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.125604345 -313.126322025 -313.126322025 Force two-norm initial, final = 0.597727 1.98291e-08 Force max component initial, final = 0.371165 1.39899e-08 Final line search alpha, max atom move = 1 1.39899e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 90.16 Neigh | 0.25964 | 0.25964 | 0.25964 | 0.0 | 2.01 Comm | 0.20479 | 0.20479 | 0.20479 | 0.0 | 1.59 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.01 Other | | 0.8047 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1600731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600731 -313.08652 -313.08652 101.05822 -311.55341 260.88708 353.84098 -313.08652 0 1600800 -313.08732 -313.08732 9.8547541 0.45420579 25.171786 3.9382706 -313.08732 0 1600900 -313.08733 -313.08733 0.99261231 0.72191528 1.546146 0.70977565 -313.08733 0 1601000 -313.08733 -313.08733 0.21508157 -0.52787392 -0.14783228 1.3209509 -313.08733 0 1601100 -313.08733 -313.08733 -0.29368376 -0.58874184 -0.0073142917 -0.28499515 -313.08733 0 1601200 -313.08733 -313.08733 0.013597402 0.012805086 0.016262045 0.011725076 -313.08733 0 1601300 -313.08733 -313.08733 -3.6734725e-05 -8.0642484e-05 1.8896583e-05 -4.8458274e-05 -313.08733 0 1601400 -313.08733 -313.08733 -4.4388999e-06 -3.3070404e-05 1.0504421e-06 1.8703262e-05 -313.08733 0 1601470 -313.08733 -313.08733 -5.5161288e-07 -3.1036538e-07 -6.6943248e-07 -6.7504077e-07 -313.08733 0 Loop time of 12.4434 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.086519262 -313.087330791 -313.087330791 Force two-norm initial, final = 0.660768 1.21912e-09 Force max component initial, final = 0.429222 8.18775e-10 Final line search alpha, max atom move = 1 8.18775e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.236 | 11.236 | 11.236 | 0.0 | 90.29 Neigh | 0.23447 | 0.23447 | 0.23447 | 0.0 | 1.88 Comm | 0.16292 | 0.16292 | 0.16292 | 0.0 | 1.31 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.01 Other | | 0.8086 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 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 : 1601470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601470 -313.05105 -313.05105 56.002301 -336.06719 204.87702 299.19707 -313.05105 0 1601500 -313.05173 -313.05173 7.3525301 8.387976 4.9506519 8.7189624 -313.05173 0 1601600 -313.05182 -313.05182 -3.5299367 -0.57373572 -8.1579143 -1.8581602 -313.05182 0 1601700 -313.05182 -313.05182 -0.53497414 -0.62780887 -0.59473191 -0.38238162 -313.05182 0 1601800 -313.05182 -313.05182 0.057457133 -0.1488432 -0.098897346 0.42011195 -313.05182 0 1601900 -313.05182 -313.05182 -0.41341422 -0.66470151 -0.036829372 -0.53871178 -313.05182 0 1602000 -313.05182 -313.05182 0.27104373 0.25996726 0.181345 0.37181894 -313.05182 0 1602100 -313.05182 -313.05182 -0.13542062 -0.11588796 -0.1176542 -0.17271969 -313.05182 0 1602200 -313.05182 -313.05182 0.00018327808 0.0016218026 -0.0021529732 0.0010810048 -313.05182 0 1602244 -313.05182 -313.05182 -0.00053759865 -0.00070339325 -0.00038354291 -0.0005258598 -313.05182 0 Loop time of 13.0339 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.051052175 -313.051821952 -313.051821952 Force two-norm initial, final = 0.606021 1.62858e-06 Force max component initial, final = 0.407717 8.5372e-07 Final line search alpha, max atom move = 1 8.5372e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.781 | 11.781 | 11.781 | 0.0 | 90.38 Neigh | 0.33257 | 0.33257 | 0.33257 | 0.0 | 2.55 Comm | 0.19821 | 0.19821 | 0.19821 | 0.0 | 1.52 Output | 0.020651 | 0.020651 | 0.020651 | 0.0 | 0.16 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.01 Other | | 0.7003 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1602244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602244 -313.02329 -313.02329 73.211244 -212.50742 152.21292 279.92823 -313.02329 0 1602300 -313.02376 -313.02376 5.4883183 6.1574182 9.7305238 0.57701273 -313.02376 0 1602400 -313.02377 -313.02377 -1.5618945 5.3747962 -6.6615204 -3.3989593 -313.02377 0 1602500 -313.02378 -313.02378 -1.4097468 1.0579782 0.82725102 -6.1144696 -313.02378 0 1602600 -313.02378 -313.02378 -0.004425846 -0.01284429 0.010433497 -0.010866746 -313.02378 0 1602700 -313.02378 -313.02378 -1.0371152e-05 -7.9971995e-06 -4.4627435e-06 -1.8653514e-05 -313.02378 0 1602800 -313.02378 -313.02378 9.5428559e-07 2.075439e-06 2.3394604e-06 -1.5520427e-06 -313.02378 0 1602877 -313.02378 -313.02378 9.1577769e-08 1.025181e-07 1.3775014e-07 3.4465069e-08 -313.02378 0 Loop time of 10.6806 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.023291147 -313.02378044 -313.02378044 Force two-norm initial, final = 0.47048 2.12964e-10 Force max component initial, final = 0.339653 1.67138e-10 Final line search alpha, max atom move = 1 1.67138e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6482 | 9.6482 | 9.6482 | 0.0 | 90.33 Neigh | 0.19545 | 0.19545 | 0.19545 | 0.0 | 1.83 Comm | 0.21448 | 0.21448 | 0.21448 | 0.0 | 2.01 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.6209 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 52 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 : 1602877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602877 -313.00496 -313.00496 21.552797 -145.91081 93.572311 116.99689 -313.00496 0 1602900 -313.0051 -313.0051 -1.095234 1.1988639 11.326819 -15.811385 -313.0051 0 1603000 -313.00511 -313.00511 1.5045129 0.84948935 1.8992211 1.7648283 -313.00511 0 1603100 -313.00511 -313.00511 0.61957866 0.27748866 0.35439176 1.2268556 -313.00511 0 1603200 -313.00511 -313.00511 0.11450434 -0.054142728 -0.0098617876 0.40751754 -313.00511 0 1603300 -313.00511 -313.00511 -3.0281925e-05 0.0032030294 -0.0028701701 -0.00042370507 -313.00511 0 1603400 -313.00511 -313.00511 3.524735e-06 1.8251391e-06 1.2135851e-05 -3.3867852e-06 -313.00511 0 1603500 -313.00511 -313.00511 9.7214741e-07 1.1006043e-06 6.6584969e-07 1.1499882e-06 -313.00511 0 1603566 -313.00511 -313.00511 1.7508874e-08 -8.2889782e-08 5.764391e-08 7.7772493e-08 -313.00511 0 Loop time of 11.4146 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.004964136 -313.005105943 -313.005105943 Force two-norm initial, final = 0.257933 1.561e-10 Force max component initial, final = 0.17706 1.00601e-10 Final line search alpha, max atom move = 1 1.00601e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.357 | 10.357 | 10.357 | 0.0 | 90.73 Neigh | 0.088711 | 0.088711 | 0.088711 | 0.0 | 0.78 Comm | 0.24002 | 0.24002 | 0.24002 | 0.0 | 2.10 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.01 Other | | 0.7275 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 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 : 1603566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603566 -312.99736 -312.99736 22.293128 -21.044089 37.442622 50.480852 -312.99736 0 1603600 -312.99738 -312.99738 -6.334148 -9.1972575 -7.9565649 -1.8486215 -312.99738 0 1603700 -312.99738 -312.99738 -0.99901436 -0.8768541 -0.54374458 -1.5764444 -312.99738 0 1603800 -312.99738 -312.99738 -1.0352183 -1.1661572 -1.0056491 -0.93384871 -312.99738 0 1603900 -312.99738 -312.99738 0.12075464 0.37804762 0.40222989 -0.41801359 -312.99738 0 1604000 -312.99738 -312.99738 -0.0062067843 -0.0063842346 -0.0097590938 -0.0024770243 -312.99738 0 1604059 -312.99738 -312.99738 -0.00026104834 0.0039780709 -0.0072259347 0.0024647188 -312.99738 0 Loop time of 8.12932 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.997355173 -312.997382872 -312.997382872 Force two-norm initial, final = 0.0832497 1.05066e-05 Force max component initial, final = 0.0612594 8.76887e-06 Final line search alpha, max atom move = 1 8.76887e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5701 | 7.5701 | 7.5701 | 0.0 | 93.12 Neigh | 0.047477 | 0.047477 | 0.047477 | 0.0 | 0.58 Comm | 0.098948 | 0.098948 | 0.098948 | 0.0 | 1.22 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.26 Other | | 0.3912 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 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 : 1604059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604059 -313.0027 -313.0027 -21.179694 -11.411545 -19.113376 -33.014159 -313.0027 0 1604100 -313.00271 -313.00271 -0.80875664 -3.1386109 2.5448165 -1.8324755 -313.00271 0 1604200 -313.00271 -313.00271 -0.71243375 -0.013100955 -0.35268152 -1.7715188 -313.00271 0 1604300 -313.00271 -313.00271 -0.034057285 -0.05438513 -0.003528375 -0.04425835 -313.00271 0 1604400 -313.00271 -313.00271 -0.057270345 -0.10112107 -0.1167398 0.046049841 -313.00271 0 1604500 -313.00271 -313.00271 0.00090365664 0.0049687318 -0.0095153668 0.007257605 -313.00271 0 1604600 -313.00271 -313.00271 3.6925224e-05 7.1932278e-05 3.0692952e-07 3.8536464e-05 -313.00271 0 1604700 -313.00271 -313.00271 1.6600568e-08 1.3906628e-07 -2.0759238e-07 1.1832781e-07 -313.00271 0 1604800 -313.00271 -313.00271 -2.4148928e-09 -2.3983336e-09 -1.4150858e-08 9.3045127e-09 -313.00271 0 1604811 -313.00271 -313.00271 6.117542e-09 1.0224307e-08 -5.3074389e-11 8.1813939e-09 -313.00271 0 Loop time of 12.3855 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.002700241 -313.002712952 -313.002712952 Force two-norm initial, final = 0.0502906 2.16287e-11 Force max component initial, final = 0.0400645 1.24075e-11 Final line search alpha, max atom move = 1 1.24075e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.567 | 11.567 | 11.567 | 0.0 | 93.39 Neigh | 0.047515 | 0.047515 | 0.047515 | 0.0 | 0.38 Comm | 0.23404 | 0.23404 | 0.23404 | 0.0 | 1.89 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.01 Other | | 0.5346 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 1604811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604811 -313.01977 -313.01977 -21.788473 111.18868 -74.885515 -101.66858 -313.01977 0 1604900 -313.01987 -313.01987 -1.0096971 1.6023775 -4.4716255 -0.15984339 -313.01987 0 1605000 -313.01987 -313.01987 0.058518276 0.049075675 0.078002171 0.048476984 -313.01987 0 1605040 -313.01987 -313.01987 -0.019087753 -0.037286327 -0.013297141 -0.0066797891 -313.01987 0 Loop time of 3.92106 on 1 procs for 229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.019773884 -313.019869544 -313.019869544 Force two-norm initial, final = 0.207494 8.35187e-05 Force max component initial, final = 0.13493 4.52419e-05 Final line search alpha, max atom move = 1 4.52419e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.569 | 3.569 | 3.569 | 0.0 | 91.02 Neigh | 0.085585 | 0.085585 | 0.085585 | 0.0 | 2.18 Comm | 0.095101 | 0.095101 | 0.095101 | 0.0 | 2.43 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.01 Other | | 0.1708 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605040 -313.04728 -313.04728 -61.166855 152.46375 -139.76087 -196.20344 -313.04728 0 1605100 -313.04758 -313.04758 -15.52221 -13.969211 -31.358702 -1.2387166 -313.04758 0 1605200 -313.04759 -313.04759 0.2008909 0.51340243 0.19119449 -0.10192422 -313.04759 0 1605300 -313.04759 -313.04759 -0.089433621 0.27900492 0.076926927 -0.62423271 -313.04759 0 1605400 -313.04759 -313.04759 0.021657002 1.6865593 -0.84240144 -0.77918687 -313.04759 0 1605500 -313.04759 -313.04759 -0.18498327 -0.21427153 -0.081443727 -0.25923454 -313.04759 0 1605600 -313.04759 -313.04759 0.0027706392 0.016563406 0.004425784 -0.012677273 -313.04759 0 1605627 -313.04759 -313.04759 0.023316116 0.029412636 0.02837392 0.012161791 -313.04759 0 Loop time of 9.91761 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.04728491 -313.047594279 -313.047594279 Force two-norm initial, final = 0.351712 5.28934e-05 Force max component initial, final = 0.238089 3.56836e-05 Final line search alpha, max atom move = 1 3.56836e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9401 | 8.9401 | 8.9401 | 0.0 | 90.14 Neigh | 0.21659 | 0.21659 | 0.21659 | 0.0 | 2.18 Comm | 0.22041 | 0.22041 | 0.22041 | 0.0 | 2.22 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.01 Other | | 0.539 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605627 -313.08348 -313.08348 -85.301679 185.72481 -198.57435 -243.05549 -313.08348 0 1605700 -313.08402 -313.08402 -1.7517717 -18.893132 13.956209 -0.31839264 -313.08402 0 1605800 -313.08403 -313.08403 -1.2798718 -3.6269331 0.96368818 -1.1763704 -313.08403 0 1605900 -313.08403 -313.08403 0.61832816 2.1806546 1.3645555 -1.6902256 -313.08403 0 1606000 -313.08403 -313.08403 -0.38637703 0.28155748 -0.20030651 -1.2403821 -313.08403 0 1606100 -313.08403 -313.08403 -0.089619071 -0.12631569 0.039333488 -0.18187501 -313.08403 0 1606200 -313.08403 -313.08403 0.022099405 -0.010130675 0.065232615 0.011196275 -313.08403 0 1606300 -313.08403 -313.08403 -0.0021601107 0.00049327723 -0.0070307145 5.710511e-05 -313.08403 0 1606400 -313.08403 -313.08403 -3.1903949e-05 -2.0601826e-05 -5.3714477e-05 -2.1395543e-05 -313.08403 0 1606440 -313.08403 -313.08403 -4.3016966e-07 -4.3828398e-06 -3.2160902e-06 6.3084211e-06 -313.08403 0 Loop time of 13.6393 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.083481187 -313.084029505 -313.084029505 Force two-norm initial, final = 0.450357 1.53634e-08 Force max component initial, final = 0.294918 7.65476e-09 Final line search alpha, max atom move = 1 7.65476e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.459 | 12.459 | 12.459 | 0.0 | 91.35 Neigh | 0.23664 | 0.23664 | 0.23664 | 0.0 | 1.74 Comm | 0.32106 | 0.32106 | 0.32106 | 0.0 | 2.35 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.16 Other | | 0.6004 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 52 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 : 1606440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606440 -313.12426 -313.12426 -36.629918 288.66008 -225.28978 -173.26006 -313.12426 0 1606500 -313.12478 -313.12478 3.4092291 7.1640256 3.5964737 -0.53281195 -313.12478 0 1606600 -313.12479 -313.12479 -0.60327742 -2.3758601 -0.66363933 1.2296672 -313.12479 0 1606700 -313.1248 -313.1248 0.41059749 1.5323653 -0.72526139 0.42468856 -313.1248 0 1606800 -313.1248 -313.1248 0.46657911 0.79162261 0.015481404 0.59263333 -313.1248 0 1606900 -313.1248 -313.1248 0.0025243718 -0.023143419 0.16896703 -0.1382505 -313.1248 0 1607000 -313.1248 -313.1248 -0.13394572 -0.035712871 -0.083788872 -0.28233543 -313.1248 0 1607100 -313.1248 -313.1248 -0.050350264 -0.066454766 -0.022663974 -0.061932054 -313.1248 0 1607200 -313.1248 -313.1248 0.015046334 0.014382816 0.017470201 0.013285985 -313.1248 0 1607258 -313.1248 -313.1248 -0.00031257404 -0.0020265111 0.0052428979 -0.0041541089 -313.1248 0 Loop time of 13.6419 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.124262497 -313.124798083 -313.124798083 Force two-norm initial, final = 0.499112 8.53192e-06 Force max component initial, final = 0.350207 6.36178e-06 Final line search alpha, max atom move = 1 6.36178e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.513 | 12.513 | 12.513 | 0.0 | 91.72 Neigh | 0.23057 | 0.23057 | 0.23057 | 0.0 | 1.69 Comm | 0.16186 | 0.16186 | 0.16186 | 0.0 | 1.19 Output | 0.020638 | 0.020638 | 0.020638 | 0.0 | 0.15 Modify | 0.0017734 | 0.0017734 | 0.0017734 | 0.0 | 0.01 Other | | 0.7146 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607258 -313.16396 -313.16396 -75.228139 300.74446 -282.15882 -244.27006 -313.16396 0 1607300 -313.16455 -313.16455 -0.02117081 -1.2278781 5.842561 -4.6781953 -313.16455 0 1607400 -313.16457 -313.16457 -0.20473584 0.51532464 -0.34853226 -0.78099989 -313.16457 0 1607500 -313.16457 -313.16457 -0.3949045 -0.26400627 -0.45791801 -0.46278922 -313.16457 0 1607600 -313.16457 -313.16457 0.09164908 0.1315336 0.011556868 0.13185677 -313.16457 0 1607700 -313.16457 -313.16457 9.4168878e-05 -3.0564299e-05 -1.3519836e-05 0.00032659077 -313.16457 0 1607800 -313.16457 -313.16457 -7.0383425e-07 -4.0117336e-07 -6.8791274e-07 -1.0224167e-06 -313.16457 0 1607900 -313.16457 -313.16457 1.0601795e-08 4.9935258e-09 -8.937682e-08 1.1618868e-07 -313.16457 0 1607981 -313.16457 -313.16457 -7.488944e-11 -5.4580749e-10 -5.2240714e-11 3.7337989e-10 -313.16457 0 Loop time of 12.1553 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.163964667 -313.164574767 -313.164574767 Force two-norm initial, final = 0.588187 1.98983e-12 Force max component initial, final = 0.364849 6.61876e-13 Final line search alpha, max atom move = 1 6.61876e-13 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.022 | 11.022 | 11.022 | 0.0 | 90.67 Neigh | 0.18932 | 0.18932 | 0.18932 | 0.0 | 1.56 Comm | 0.21007 | 0.21007 | 0.21007 | 0.0 | 1.73 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.01 Other | | 0.7326 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25248 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 217.655 Neighbor list builds = 44 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 : 1607981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607981 -313.19716 -313.19716 -26.640565 321.53776 -299.79887 -101.66059 -313.19716 0 1608000 -313.19755 -313.19755 2.4726238 -13.894889 15.396411 5.9163496 -313.19755 0 1608100 -313.19761 -313.19761 -5.1357697 -3.5692532 -8.2030623 -3.6349936 -313.19761 0 1608200 -313.19761 -313.19761 1.2004324 0.7920489 1.212233 1.5970151 -313.19761 0 1608300 -313.19761 -313.19761 0.64434353 0.069105707 0.17725998 1.6866649 -313.19761 0 1608400 -313.19761 -313.19761 0.16853089 0.2055854 0.11405647 0.18595079 -313.19761 0 1608500 -313.19761 -313.19761 0.025289712 0.015876992 -0.022718391 0.082710534 -313.19761 0 1608600 -313.19761 -313.19761 -0.00032190911 3.9630952e-05 -0.0010939155 8.8557197e-05 -313.19761 0 1608700 -313.19761 -313.19761 -7.7518439e-07 -3.1118467e-05 4.4803743e-05 -1.601083e-05 -313.19761 0 1608789 -313.19761 -313.19761 1.7014361e-09 5.2790562e-09 2.1909963e-09 -2.3657442e-09 -313.19761 0 Loop time of 13.774 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.197164981 -313.197613005 -313.197613005 Force two-norm initial, final = 0.551867 1.52758e-11 Force max component initial, final = 0.390034 6.40092e-12 Final line search alpha, max atom move = 1 6.40092e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.097 | 12.097 | 12.097 | 0.0 | 87.83 Neigh | 0.44132 | 0.44132 | 0.44132 | 0.0 | 3.20 Comm | 0.23783 | 0.23783 | 0.23783 | 0.0 | 1.73 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.16 Other | | 0.975 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 1608789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608789 -313.21717 -313.21717 -24.225994 353.19217 -310.84865 -115.0215 -313.21717 0 1608800 -313.21741 -313.21741 -2.6328392 -7.4609571 -0.86229763 0.42473712 -313.21741 0 1608900 -313.21748 -313.21748 -3.294097 1.6142049 -11.310345 -0.18615068 -313.21748 0 1609000 -313.21748 -313.21748 0.016863877 -2.3790582 1.6890071 0.74064272 -313.21748 0 1609100 -313.21748 -313.21748 -0.92890095 -0.34450933 -0.65808249 -1.784111 -313.21748 0 1609200 -313.21748 -313.21748 -3.4869645 -2.3598145 -2.7344492 -5.3666297 -313.21748 0 1609300 -313.21748 -313.21748 -0.18490775 -0.3873885 0.027138679 -0.19447344 -313.21748 0 1609400 -313.21748 -313.21748 -0.11512063 0.047595729 -0.2265978 -0.16635981 -313.21748 0 1609500 -313.21748 -313.21748 -0.012262729 -0.0095387821 -0.011480668 -0.015768737 -313.21748 0 1609600 -313.21748 -313.21748 2.3355502e-06 2.8802222e-05 2.5060629e-05 -4.6856201e-05 -313.21748 0 1609700 -313.21748 -313.21748 -3.7092703e-07 6.9984639e-07 2.6889991e-07 -2.0815274e-06 -313.21748 0 1609800 -313.21748 -313.21748 -4.5685686e-08 -6.8779352e-08 -4.2682627e-08 -2.5595078e-08 -313.21748 0 1609875 -313.21748 -313.21748 4.6192175e-09 5.7521337e-09 5.3983115e-09 2.7072072e-09 -313.21748 0 Loop time of 18.1268 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.217166371 -313.217484999 -313.217484999 Force two-norm initial, final = 0.589121 1.22183e-11 Force max component initial, final = 0.428393 6.97413e-12 Final line search alpha, max atom move = 1 6.97413e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.384 | 16.384 | 16.384 | 0.0 | 90.39 Neigh | 0.22475 | 0.22475 | 0.22475 | 0.0 | 1.24 Comm | 0.44475 | 0.44475 | 0.44475 | 0.0 | 2.45 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 0.01 Other | | 1.07 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25281 ave 25281 max 25281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25281 Ave neighs/atom = 217.94 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 : 1609875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609875 -313.2166 -313.2166 1.3294703 337.42199 -337.92597 4.4923993 -313.2166 0 1609900 -313.21675 -313.21675 0.80913898 -0.32406771 2.8484915 -0.09700684 -313.21675 0 1610000 -313.21675 -313.21675 -1.2130927 -1.9232798 -1.7928847 0.076886478 -313.21675 0 1610100 -313.21675 -313.21675 0.74920775 0.47524719 0.41461516 1.3577609 -313.21675 0 1610200 -313.21675 -313.21675 0.16425827 -0.05394539 -0.047443371 0.59416356 -313.21675 0 1610300 -313.21675 -313.21675 -0.14798734 -0.27868227 -0.28437757 0.11909783 -313.21675 0 1610400 -313.21675 -313.21675 -0.062350975 -0.052595077 -0.050569182 -0.083888667 -313.21675 0 1610500 -313.21675 -313.21675 -0.027562291 -0.081257188 -0.056727105 0.05529742 -313.21675 0 1610551 -313.21675 -313.21675 0.0054514872 0.0033848195 -0.0068071463 0.019776788 -313.21675 0 Loop time of 11.1581 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.21660141 -313.216754824 -313.216754824 Force two-norm initial, final = 0.579398 3.02106e-05 Force max component initial, final = 0.409863 2.39869e-05 Final line search alpha, max atom move = 1 2.39869e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.328 | 10.328 | 10.328 | 0.0 | 92.56 Neigh | 0.043635 | 0.043635 | 0.043635 | 0.0 | 0.39 Comm | 0.075528 | 0.075528 | 0.075528 | 0.0 | 0.68 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.01 Other | | 0.7096 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610551 -313.19064 -313.19064 45.519703 285.5565 -305.86845 156.87106 -313.19064 0 1610600 -313.19109 -313.19109 6.7633628 4.6811815 12.175685 3.4332223 -313.19109 0 1610700 -313.19112 -313.19112 -1.1233302 -13.801209 10.649875 -0.21865648 -313.19112 0 1610800 -313.19113 -313.19113 2.076625 0.19062694 1.9766745 4.0625736 -313.19113 0 1610900 -313.19114 -313.19114 1.3491247 1.2678757 1.7752605 1.0042379 -313.19114 0 1611000 -313.19114 -313.19114 -0.15939084 0.1218047 -0.0049094163 -0.59506781 -313.19114 0 1611100 -313.19114 -313.19114 0.074720696 0.02108754 0.036522232 0.16655232 -313.19114 0 1611200 -313.19114 -313.19114 -0.0052963545 0.015621076 0.012835044 -0.044345184 -313.19114 0 1611300 -313.19114 -313.19114 0.011902986 0.017787724 0.0063387318 0.011582502 -313.19114 0 1611400 -313.19114 -313.19114 -6.7198696e-06 5.0036813e-05 1.3009321e-05 -8.3205743e-05 -313.19114 0 1611500 -313.19114 -313.19114 4.5873311e-08 -1.07607e-06 4.6898934e-07 7.4470063e-07 -313.19114 0 1611570 -313.19114 -313.19114 1.3622472e-09 -2.2515198e-10 4.5939596e-09 -2.8206613e-10 -313.19114 0 Loop time of 17.2487 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.190639392 -313.191138398 -313.191138398 Force two-norm initial, final = 0.545904 1.05462e-11 Force max component initial, final = 0.370982 5.57401e-12 Final line search alpha, max atom move = 1 5.57401e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.62 | 15.62 | 15.62 | 0.0 | 90.56 Neigh | 0.27302 | 0.27302 | 0.27302 | 0.0 | 1.58 Comm | 0.33038 | 0.33038 | 0.33038 | 0.0 | 1.92 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.01 Other | | 1.022 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 1611570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611570 -313.13682 -313.13682 79.761221 215.89618 -305.68175 329.06924 -313.13682 0 1611600 -313.13774 -313.13774 12.296445 8.2292726 8.0230562 20.637007 -313.13774 0 1611700 -313.13789 -313.13789 1.1845074 4.6308598 -0.025690114 -1.0516476 -313.13789 0 1611800 -313.1379 -313.1379 -0.22596051 0.10498009 -0.17768774 -0.60517389 -313.1379 0 1611900 -313.1379 -313.1379 -0.015780914 -0.019158764 0.0064839263 -0.034667905 -313.1379 0 1612000 -313.1379 -313.1379 0.0017369879 -0.00095709148 0.0049462875 0.0012217678 -313.1379 0 1612100 -313.1379 -313.1379 6.2842084e-05 0.00011058737 0.0003215827 -0.00024364382 -313.1379 0 1612190 -313.1379 -313.1379 -7.064679e-06 -3.9175147e-06 -6.5897246e-06 -1.0686798e-05 -313.1379 0 Loop time of 10.691 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.136816938 -313.137897161 -313.137897161 Force two-norm initial, final = 0.616629 1.92806e-08 Force max component initial, final = 0.399146 1.29611e-08 Final line search alpha, max atom move = 1 1.29611e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.53 | 9.53 | 9.53 | 0.0 | 89.14 Neigh | 0.39162 | 0.39162 | 0.39162 | 0.0 | 3.66 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 1.27 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.20 Other | | 0.6121 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612190 -313.05546 -313.05546 127.6836 143.32196 -267.50664 507.23548 -313.05546 0 1612200 -313.05713 -313.05713 5.7358401 10.241775 9.1952988 -2.2295539 -313.05713 0 1612300 -313.05764 -313.05764 3.3590973 -3.818568 5.9744178 7.9214422 -313.05764 0 1612400 -313.05764 -313.05764 0.089810645 -1.3874421 0.84803525 0.80883874 -313.05764 0 1612500 -313.05764 -313.05764 0.71144406 -0.6379396 1.9101018 0.86217002 -313.05764 0 1612600 -313.05765 -313.05765 1.0117663 2.1521084 1.1529452 -0.26975456 -313.05765 0 1612700 -313.05765 -313.05765 0.018508683 -0.004666716 0.018908474 0.041284292 -313.05765 0 1612800 -313.05765 -313.05765 0.00029261565 -0.0001545869 0.00023885326 0.00079358059 -313.05765 0 1612900 -313.05765 -313.05765 1.2287122e-06 8.2821273e-05 -7.2149859e-05 -6.9852781e-06 -313.05765 0 1613000 -313.05765 -313.05765 -1.0210188e-08 2.8446188e-08 6.3467298e-10 -5.9711425e-08 -313.05765 0 1613100 -313.05765 -313.05765 4.7292042e-09 -6.0328972e-09 1.7009072e-08 3.2114372e-09 -313.05765 0 1613144 -313.05765 -313.05765 9.8717303e-09 5.5704216e-09 2.0027643e-08 4.017126e-09 -313.05765 0 Loop time of 16.0695 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.05546021 -313.057645536 -313.057645536 Force two-norm initial, final = 0.740754 2.5774e-11 Force max component initial, final = 0.615351 2.43064e-11 Final line search alpha, max atom move = 1 2.43064e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.705 | 14.705 | 14.705 | 0.0 | 91.51 Neigh | 0.22195 | 0.22195 | 0.22195 | 0.0 | 1.38 Comm | 0.1867 | 0.1867 | 0.1867 | 0.0 | 1.16 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.01 Other | | 0.9533 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 Neighbor list builds = 54 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 : 1613144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613144 -312.95043 -312.95043 158.17535 28.575372 -245.17901 691.1297 -312.95043 0 1613200 -312.95394 -312.95394 -3.3793705 -19.255945 4.5047109 4.6131229 -312.95394 0 1613300 -312.95413 -312.95413 0.31504951 -4.3343966 0.56305326 4.7164919 -312.95413 0 1613400 -312.95414 -312.95414 -0.65683963 -0.91759879 -0.20697459 -0.8459455 -312.95414 0 1613500 -312.95414 -312.95414 0.13393479 -1.1229304 0.5211403 1.0035944 -312.95414 0 1613600 -312.95414 -312.95414 0.12456107 0.29435947 0.12229337 -0.042969631 -312.95414 0 1613700 -312.95414 -312.95414 -0.021326048 -0.16320147 -0.1162339 0.21545722 -312.95414 0 1613800 -312.95414 -312.95414 -0.01468938 0.084402987 0.25801015 -0.38648127 -312.95414 0 1613900 -312.95414 -312.95414 0.065849376 0.054390034 0.043902725 0.099255369 -312.95414 0 1613981 -312.95414 -312.95414 -0.0085937161 0.0023942644 0.0029044295 -0.031079842 -312.95414 0 Loop time of 14.1472 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.950428935 -312.954136032 -312.954136032 Force two-norm initial, final = 0.922837 5.94181e-05 Force max component initial, final = 0.838586 3.77031e-05 Final line search alpha, max atom move = 1 3.77031e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.81 | 12.81 | 12.81 | 0.0 | 90.55 Neigh | 0.26398 | 0.26398 | 0.26398 | 0.0 | 1.87 Comm | 0.22181 | 0.22181 | 0.22181 | 0.0 | 1.57 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.01 Other | | 0.8495 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 55 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 : 1613981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613981 -312.82833 -312.82833 221.72714 -26.108916 -162.22769 853.51801 -312.82833 0 1614000 -312.83297 -312.83297 22.059055 42.936718 39.093241 -15.852794 -312.83297 0 1614100 -312.83359 -312.83359 19.44945 10.371705 34.909009 13.067636 -312.83359 0 1614200 -312.8336 -312.8336 0.18626496 -0.71981376 0.23623851 1.0423701 -312.8336 0 1614300 -312.8336 -312.8336 0.04751685 0.19349258 -0.20945967 0.15851764 -312.8336 0 1614400 -312.8336 -312.8336 0.31043806 0.091657336 0.76382362 0.075833225 -312.8336 0 1614500 -312.8336 -312.8336 0.12681771 -0.0018300171 -0.4518908 0.83417394 -312.8336 0 1614600 -312.8336 -312.8336 -0.002505611 -0.0092774058 -0.0039862133 0.0057467862 -312.8336 0 1614700 -312.8336 -312.8336 -0.00081157932 0.00079381781 -0.0011974388 -0.0020311169 -312.8336 0 1614770 -312.8336 -312.8336 -2.1592467e-06 -9.9017085e-06 -9.8048249e-06 1.3228793e-05 -312.8336 0 Loop time of 13.4353 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.828330444 -312.833604461 -312.833604461 Force two-norm initial, final = 1.09404 2.76475e-08 Force max component initial, final = 1.03585 1.60517e-08 Final line search alpha, max atom move = 1 1.60517e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.959 | 11.959 | 11.959 | 0.0 | 89.01 Neigh | 0.37188 | 0.37188 | 0.37188 | 0.0 | 2.77 Comm | 0.35182 | 0.35182 | 0.35182 | 0.0 | 2.62 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0018156 | 0.0018156 | 0.0018156 | 0.0 | 0.01 Other | | 0.7504 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 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 : 1614770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614770 -312.69626 -312.69626 210.34166 -143.5868 -136.60072 911.21251 -312.69626 0 1614800 -312.70191 -312.70191 -71.411757 -128.23485 36.081716 -122.08213 -312.70191 0 1614900 -312.70219 -312.70219 -5.8265935 -13.41491 -29.398463 25.333593 -312.70219 0 1615000 -312.70225 -312.70225 -1.2917776 -1.0857814 -0.78607906 -2.0034723 -312.70225 0 1615100 -312.70226 -312.70226 1.2217775 1.6926974 0.29438143 1.6782537 -312.70226 0 1615200 -312.70226 -312.70226 0.069221479 0.76162171 -1.0003359 0.44637863 -312.70226 0 1615300 -312.70226 -312.70226 0.016590997 -0.083563883 0.15668839 -0.023351514 -312.70226 0 1615400 -312.70226 -312.70226 -0.034417825 -0.072242678 -0.12004886 0.089038063 -312.70226 0 1615500 -312.70226 -312.70226 -7.9783303e-06 0.0011015472 -7.2821504e-05 -0.0010526607 -312.70226 0 1615538 -312.70226 -312.70226 5.5448247e-05 -0.00072156141 -0.00061783781 0.001505744 -312.70226 0 Loop time of 13.5495 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.696261799 -312.702260732 -312.702260732 Force two-norm initial, final = 1.17512 2.46224e-06 Force max component initial, final = 1.10621 1.82758e-06 Final line search alpha, max atom move = 1 1.82758e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 86.96 Neigh | 0.78788 | 0.78788 | 0.78788 | 0.0 | 5.81 Comm | 0.24231 | 0.24231 | 0.24231 | 0.0 | 1.79 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.022212 | 0.022212 | 0.022212 | 0.0 | 0.16 Other | | 0.7143 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 1615538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615538 -312.55961 -312.55961 179.15575 -240.4012 -145.36119 923.22965 -312.55961 0 1615600 -312.56564 -312.56564 1.1559746 20.511079 -43.014262 25.971107 -312.56564 0 1615700 -312.56573 -312.56573 1.7064105 2.8240301 -0.73586278 3.031064 -312.56573 0 1615800 -312.56573 -312.56573 -2.3101643 -5.0421866 -1.7413459 -0.14696039 -312.56573 0 1615900 -312.56573 -312.56573 -0.51549138 -0.46134137 -0.66302349 -0.42210927 -312.56573 0 1615930 -312.56573 -312.56573 -0.022483402 -0.025804366 -0.033800577 -0.0078452635 -312.56573 0 Loop time of 6.85916 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.559608832 -312.565731645 -312.565731645 Force two-norm initial, final = 1.21561 6.05738e-05 Force max component initial, final = 1.12115 4.10583e-05 Final line search alpha, max atom move = 1 4.10583e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.851 | 5.851 | 5.851 | 0.0 | 85.30 Neigh | 0.39427 | 0.39427 | 0.39427 | 0.0 | 5.75 Comm | 0.086405 | 0.086405 | 0.086405 | 0.0 | 1.26 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.01 Other | | 0.5264 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 Neighbor list builds = 75 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 : 1615930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615930 -312.42428 -312.42428 180.33502 -272.83592 -113.23915 927.08015 -312.42428 0 1616000 -312.43017 -312.43017 4.5121607 -4.8134219 9.2534486 9.0964554 -312.43017 0 1616100 -312.43024 -312.43024 -0.2841808 0.096343159 -2.5510656 1.60218 -312.43024 0 1616200 -312.43025 -312.43025 0.15231721 -0.0046357119 0.015985332 0.445602 -312.43025 0 1616300 -312.43025 -312.43025 0.75535879 1.2515336 0.72797833 0.28656439 -312.43025 0 1616400 -312.43025 -312.43025 0.0019218401 0.0045064564 0.00049307054 0.00076599336 -312.43025 0 1616439 -312.43025 -312.43025 7.167074e-05 4.6578764e-05 -5.1322136e-05 0.00021975559 -312.43025 0 Loop time of 8.83523 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.424282375 -312.430245908 -312.430245908 Force two-norm initial, final = 1.22449 3.18009e-07 Force max component initial, final = 1.12614 2.66883e-07 Final line search alpha, max atom move = 1 2.66883e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6732 | 7.6732 | 7.6732 | 0.0 | 86.85 Neigh | 0.51345 | 0.51345 | 0.51345 | 0.0 | 5.81 Comm | 0.14615 | 0.14615 | 0.14615 | 0.0 | 1.65 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.01 Other | | 0.501 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 85 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 : 1616439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616439 -312.29582 -312.29582 174.07328 -283.23277 -85.75567 891.20829 -312.29582 0 1616500 -312.30106 -312.30106 10.286542 25.377115 8.5357329 -3.0532208 -312.30106 0 1616600 -312.30116 -312.30116 -1.8335103 -1.9278004 -2.1805306 -1.3921998 -312.30116 0 1616700 -312.30116 -312.30116 0.074340197 -0.38186454 -0.7622816 1.3671667 -312.30116 0 1616800 -312.30116 -312.30116 -0.019325602 -0.063645368 -0.050926353 0.056594914 -312.30116 0 1616900 -312.30116 -312.30116 -8.6450927e-06 -0.00025859409 0.00019971257 3.2946242e-05 -312.30116 0 1617000 -312.30116 -312.30116 2.3250188e-07 2.492984e-07 2.5156191e-07 1.9664532e-07 -312.30116 0 1617084 -312.30116 -312.30116 -6.3285821e-09 -2.4719562e-09 -5.5906968e-09 -1.0923093e-08 -312.30116 0 Loop time of 10.9777 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.295815971 -312.301164436 -312.301164436 Force two-norm initial, final = 1.18074 5.84634e-11 Force max component initial, final = 1.08288 1.32698e-11 Final line search alpha, max atom move = 1 1.32698e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7452 | 9.7452 | 9.7452 | 0.0 | 88.77 Neigh | 0.4139 | 0.4139 | 0.4139 | 0.0 | 3.77 Comm | 0.27391 | 0.27391 | 0.27391 | 0.0 | 2.50 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 0.01 Other | | 0.5429 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1617084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617084 -312.17888 -312.17888 200.68803 -222.04405 -62.842622 886.95075 -312.17888 0 1617100 -312.1831 -312.1831 -15.658425 38.664361 -50.641575 -34.99806 -312.1831 0 1617200 -312.1839 -312.1839 -22.168615 -0.56882976 -29.684603 -36.252412 -312.1839 0 1617300 -312.18393 -312.18393 2.8100642 4.7776421 4.140406 -0.48785539 -312.18393 0 1617400 -312.18393 -312.18393 -0.1702227 -0.0077384775 -0.23024564 -0.27268397 -312.18393 0 1617500 -312.18393 -312.18393 -0.041424666 0.0013359878 -0.07311414 -0.052495845 -312.18393 0 1617600 -312.18393 -312.18393 0.032753667 0.015765182 0.03793208 0.04456374 -312.18393 0 1617700 -312.18393 -312.18393 0.00017454512 0.0006330309 -8.8286882e-05 -2.1108662e-05 -312.18393 0 1617769 -312.18393 -312.18393 -8.2274038e-06 -8.6615941e-05 0.00010507396 -4.314023e-05 -312.18393 0 Loop time of 11.8669 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.178879484 -312.183932657 -312.183932657 Force two-norm initial, final = 1.14841 3.5131e-07 Force max component initial, final = 1.07802 1.2775e-07 Final line search alpha, max atom move = 1 1.2775e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.378 | 10.378 | 10.378 | 0.0 | 87.45 Neigh | 0.60871 | 0.60871 | 0.60871 | 0.0 | 5.13 Comm | 0.27885 | 0.27885 | 0.27885 | 0.0 | 2.35 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.021983 | 0.021983 | 0.021983 | 0.0 | 0.19 Other | | 0.5793 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617769 -312.07869 -312.07869 179.34769 -190.33405 -21.993689 750.3708 -312.07869 0 1617800 -312.08206 -312.08206 -1.6346442 -25.476324 30.610989 -10.038598 -312.08206 0 1617900 -312.08245 -312.08245 3.3243403 9.2866062 6.6972367 -6.0108218 -312.08245 0 1618000 -312.08247 -312.08247 0.4139955 -0.41459981 1.6954615 -0.038875233 -312.08247 0 1618100 -312.08247 -312.08247 -0.11912835 -0.02300536 -0.31325828 -0.021121416 -312.08247 0 1618200 -312.08247 -312.08247 0.02234227 0.01844799 0.024478297 0.024100523 -312.08247 0 1618300 -312.08247 -312.08247 0.00015645563 -0.0036080655 0.001354326 0.0027231064 -312.08247 0 1618400 -312.08247 -312.08247 -3.1299152e-05 -4.7382107e-06 1.3681418e-05 -0.00010284066 -312.08247 0 1618500 -312.08247 -312.08247 3.2815231e-06 2.9733955e-06 3.1419946e-06 3.7291791e-06 -312.08247 0 1618593 -312.08247 -312.08247 -6.0074204e-08 -7.6665719e-08 -3.7845941e-08 -6.5710953e-08 -312.08247 0 Loop time of 14.124 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 = -312.078685667 -312.082468472 -312.082468472 Force two-norm initial, final = 0.972751 1.34191e-10 Force max component initial, final = 0.912348 9.32609e-11 Final line search alpha, max atom move = 1 9.32609e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.611 | 12.611 | 12.611 | 0.0 | 89.29 Neigh | 0.47888 | 0.47888 | 0.47888 | 0.0 | 3.39 Comm | 0.24947 | 0.24947 | 0.24947 | 0.0 | 1.77 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0019376 | 0.0019376 | 0.0019376 | 0.0 | 0.01 Other | | 0.7826 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618593 -311.99635 -311.99635 141.39752 -198.05833 23.554548 598.69634 -311.99635 0 1618600 -311.99792 -311.99792 84.053603 68.467359 151.73762 31.955827 -311.99792 0 1618700 -311.99867 -311.99867 6.1897821 -19.856899 15.72145 22.704795 -311.99867 0 1618800 -311.99869 -311.99869 1.4027459 0.3229455 -1.563506 5.4487982 -311.99869 0 1618900 -311.99869 -311.99869 -0.3990251 -1.6028113 -0.040510354 0.44624638 -311.99869 0 1619000 -311.99869 -311.99869 -0.59884158 -0.22099179 -0.52892258 -1.0466104 -311.99869 0 1619100 -311.99869 -311.99869 -0.11552305 -0.23562826 -0.19109055 0.080149653 -311.99869 0 1619200 -311.99869 -311.99869 0.0075929104 -0.013469025 0.0002502883 0.035997468 -311.99869 0 1619300 -311.99869 -311.99869 -0.0032333844 0.02877138 0.024472117 -0.062943651 -311.99869 0 1619400 -311.99869 -311.99869 -8.0958771e-08 4.7458509e-05 -4.0299661e-05 -7.4017245e-06 -311.99869 0 1619465 -311.99869 -311.99869 9.220034e-08 6.993101e-08 1.0142e-07 1.0525001e-07 -311.99869 0 Loop time of 14.8582 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.996349752 -311.998694881 -311.998694881 Force two-norm initial, final = 0.793265 2.25706e-10 Force max component initial, final = 0.728191 1.28011e-10 Final line search alpha, max atom move = 1 1.28011e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 89.81 Neigh | 0.53902 | 0.53902 | 0.53902 | 0.0 | 3.63 Comm | 0.28054 | 0.28054 | 0.28054 | 0.0 | 1.89 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.018334 | 0.018334 | 0.018334 | 0.0 | 0.12 Other | | 0.6764 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 104 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 : 1619465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619465 -311.93144 -311.93144 131.12745 -129.98153 24.971348 498.39255 -311.93144 0 1619500 -311.93286 -311.93286 -0.19499307 1.9562267 -3.1286847 0.58747881 -311.93286 0 1619600 -311.93297 -311.93297 0.1281201 0.68732387 -0.065573479 -0.23739008 -311.93297 0 1619700 -311.93297 -311.93297 0.059629646 0.055502311 0.2880462 -0.16465958 -311.93297 0 1619800 -311.93297 -311.93297 -0.0075734869 -0.092143411 0.04058747 0.028835481 -311.93297 0 1619900 -311.93297 -311.93297 0.11638763 0.13369777 -0.036103749 0.25156887 -311.93297 0 1620000 -311.93297 -311.93297 0.00069807482 0.0019634692 8.7297379e-05 4.3457872e-05 -311.93297 0 1620031 -311.93297 -311.93297 -0.0017411089 -0.0032102914 0.00013866259 -0.0021516978 -311.93297 0 Loop time of 9.693 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.931440802 -311.932973406 -311.932973406 Force two-norm initial, final = 0.646734 4.84635e-06 Force max component initial, final = 0.606349 3.90708e-06 Final line search alpha, max atom move = 1 3.90708e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4197 | 8.4197 | 8.4197 | 0.0 | 86.86 Neigh | 0.36922 | 0.36922 | 0.36922 | 0.0 | 3.81 Comm | 0.2052 | 0.2052 | 0.2052 | 0.0 | 2.12 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.01 Other | | 0.6973 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620031 -311.88708 -311.88708 129.1812 12.829333 31.135822 343.57844 -311.88708 0 1620100 -311.88783 -311.88783 -10.680223 -21.099873 -19.107308 8.1665099 -311.88783 0 1620200 -311.88784 -311.88784 -0.39742668 -1.311173 1.3844154 -1.2655225 -311.88784 0 1620300 -311.88784 -311.88784 -0.25666794 -0.064626765 -0.084564377 -0.62081268 -311.88784 0 1620400 -311.88784 -311.88784 0.01987129 -9.5387957e-05 0.013640216 0.046069042 -311.88784 0 1620500 -311.88784 -311.88784 0.0002722354 0.0019043908 0.00049859897 -0.0015862836 -311.88784 0 1620577 -311.88784 -311.88784 -0.00045143664 -0.0001530135 0.0010878559 -0.0022891523 -311.88784 0 Loop time of 9.19019 on 1 procs for 546 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 = -311.887083835 -311.887843955 -311.887843955 Force two-norm initial, final = 0.435113 3.11737e-06 Force max component initial, final = 0.418108 2.78587e-06 Final line search alpha, max atom move = 1 2.78587e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3712 | 8.3712 | 8.3712 | 0.0 | 91.09 Neigh | 0.24722 | 0.24722 | 0.24722 | 0.0 | 2.69 Comm | 0.17407 | 0.17407 | 0.17407 | 0.0 | 1.89 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.01 Other | | 0.3962 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 51 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 : 1620577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620577 -311.86293 -311.86293 33.958695 -89.799008 15.843205 175.83189 -311.86293 0 1620600 -311.86312 -311.86312 5.228912 38.326449 -3.208613 -19.4311 -311.86312 0 1620700 -311.86314 -311.86314 1.7444069 2.8006883 0.56884684 1.8636854 -311.86314 0 1620800 -311.86314 -311.86314 -0.19650826 0.21518499 -0.35149421 -0.45321556 -311.86314 0 1620900 -311.86314 -311.86314 -0.17339122 -0.20045305 -0.57011498 0.25039438 -311.86314 0 1621000 -311.86314 -311.86314 0.031065409 -0.030720052 0.18882542 -0.064909137 -311.86314 0 1621100 -311.86314 -311.86314 0.0051747769 0.013779012 0.0044073502 -0.0026620313 -311.86314 0 1621200 -311.86314 -311.86314 0.00018956983 0.00043015944 -0.00057407078 0.00071262083 -311.86314 0 1621300 -311.86314 -311.86314 5.1599931e-05 4.9291396e-05 5.300576e-05 5.2502638e-05 -311.86314 0 1621400 -311.86314 -311.86314 1.7897961e-07 7.2870364e-07 -1.7500576e-07 -1.6759066e-08 -311.86314 0 1621465 -311.86314 -311.86314 -1.6143992e-09 -1.9516692e-09 -1.3854548e-09 -1.5060735e-09 -311.86314 0 Loop time of 14.7388 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.86293123 -311.863139095 -311.863139095 Force two-norm initial, final = 0.24802 6.48098e-12 Force max component initial, final = 0.214018 2.37583e-12 Final line search alpha, max atom move = 1 2.37583e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.336 | 13.336 | 13.336 | 0.0 | 90.48 Neigh | 0.23366 | 0.23366 | 0.23366 | 0.0 | 1.59 Comm | 0.28034 | 0.28034 | 0.28034 | 0.0 | 1.90 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0020452 | 0.0020452 | 0.0020452 | 0.0 | 0.01 Other | | 0.886 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 44 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 : 1621465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621465 -311.85945 -311.85945 -21.785916 -78.118992 19.875722 -7.1144776 -311.85945 0 1621500 -311.85947 -311.85947 -1.268251 2.4328262 -0.41560889 -5.8219704 -311.85947 0 1621600 -311.85948 -311.85948 -0.35771796 0.88966921 -0.38328435 -1.5795387 -311.85948 0 1621700 -311.85948 -311.85948 -0.019444111 -0.7655177 0.26562907 0.44155629 -311.85948 0 1621800 -311.85948 -311.85948 -0.27810157 -0.0036672384 -0.0082885 -0.82234898 -311.85948 0 1621900 -311.85948 -311.85948 -0.014866132 -0.032347435 -0.098467636 0.086216674 -311.85948 0 1622000 -311.85948 -311.85948 -0.00032205708 -0.00048339336 -0.00051823939 3.5461502e-05 -311.85948 0 1622100 -311.85948 -311.85948 -1.9489307e-05 -2.4279529e-05 -9.7023558e-06 -2.4486036e-05 -311.85948 0 1622200 -311.85948 -311.85948 -1.9632096e-07 1.3474892e-06 1.7750543e-06 -3.7115064e-06 -311.85948 0 1622295 -311.85948 -311.85948 -4.6569206e-09 1.177105e-08 5.0363692e-09 -3.0778181e-08 -311.85948 0 Loop time of 13.6324 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.859447521 -311.859477571 -311.859477571 Force two-norm initial, final = 0.100097 6.69102e-11 Force max component initial, final = 0.0950903 3.74637e-11 Final line search alpha, max atom move = 1 3.74637e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.589 | 12.589 | 12.589 | 0.0 | 92.35 Neigh | 0.093559 | 0.093559 | 0.093559 | 0.0 | 0.69 Comm | 0.26291 | 0.26291 | 0.26291 | 0.0 | 1.93 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 0.01 Other | | 0.6843 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1622295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622295 -311.87704 -311.87704 -24.149775 24.185195 26.927863 -123.56238 -311.87704 0 1622300 -311.8771 -311.8771 -1.3899821 2.6503961 0.40367307 -7.2240155 -311.8771 0 1622400 -311.87714 -311.87714 -0.076087343 -3.2431763 4.4852578 -1.4703435 -311.87714 0 1622500 -311.87714 -311.87714 0.14298607 1.2027205 -0.071079508 -0.70268277 -311.87714 0 1622600 -311.87714 -311.87714 -0.33336063 -0.75293574 0.14695451 -0.39410065 -311.87714 0 1622700 -311.87714 -311.87714 0.0064364484 0.26533885 -0.25344278 0.0074132698 -311.87714 0 1622800 -311.87714 -311.87714 -0.017506296 -0.031713228 -0.022822482 0.0020168228 -311.87714 0 1622900 -311.87714 -311.87714 -6.9698935e-05 -7.0635202e-05 -0.00010819182 -3.0269785e-05 -311.87714 0 1623000 -311.87714 -311.87714 -2.0592241e-08 -3.4965299e-08 -9.9702182e-09 -1.6841208e-08 -311.87714 0 1623100 -311.87714 -311.87714 -1.354359e-08 -5.831422e-08 -1.451743e-08 3.220088e-08 -311.87714 0 1623107 -311.87714 -311.87714 2.0783124e-09 -2.8534404e-09 1.6404072e-08 -7.3156946e-09 -311.87714 0 Loop time of 13.4524 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.877036651 -311.877137455 -311.877137455 Force two-norm initial, final = 0.161916 2.37177e-11 Force max component initial, final = 0.150402 1.99662e-11 Final line search alpha, max atom move = 1 1.99662e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.384 | 12.384 | 12.384 | 0.0 | 92.06 Neigh | 0.15662 | 0.15662 | 0.15662 | 0.0 | 1.16 Comm | 0.16141 | 0.16141 | 0.16141 | 0.0 | 1.20 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.01 Other | | 0.7477 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 1623107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623107 -311.91462 -311.91462 -50.822038 73.439416 15.565036 -241.47057 -311.91462 0 1623200 -311.91507 -311.91507 1.6292115 9.0367614 -2.8698313 -1.2792956 -311.91507 0 1623300 -311.91508 -311.91508 -3.7090818 -2.7565294 -6.7830713 -1.5876446 -311.91508 0 1623400 -311.91508 -311.91508 0.36307353 0.96814489 0.84225251 -0.7211768 -311.91508 0 1623500 -311.91508 -311.91508 -0.065080541 0.13086011 0.40627652 -0.73237826 -311.91508 0 1623600 -311.91508 -311.91508 0.095577497 0.033260442 0.069984384 0.18348766 -311.91508 0 1623700 -311.91508 -311.91508 0.10361375 0.16733319 0.038760885 0.10474716 -311.91508 0 1623800 -311.91508 -311.91508 0.0023517304 0.012363664 0.0006677322 -0.0059762049 -311.91508 0 1623900 -311.91508 -311.91508 0.00012932518 0.00011943075 0.00016176092 0.00010678387 -311.91508 0 1624000 -311.91508 -311.91508 3.5232449e-07 -2.1582458e-07 -3.0630376e-07 1.5791018e-06 -311.91508 0 1624100 -311.91508 -311.91508 -5.7205834e-07 -6.9879017e-07 -5.5766942e-07 -4.5971542e-07 -311.91508 0 1624165 -311.91508 -311.91508 1.4126235e-08 5.9239508e-08 -3.9906554e-08 2.3045751e-08 -311.91508 0 Loop time of 17.7627 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.91462379 -311.915078795 -311.915078795 Force two-norm initial, final = 0.32017 9.19082e-11 Force max component initial, final = 0.293908 7.2094e-11 Final line search alpha, max atom move = 1 7.2094e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.885 | 15.885 | 15.885 | 0.0 | 89.43 Neigh | 0.43295 | 0.43295 | 0.43295 | 0.0 | 2.44 Comm | 0.3696 | 0.3696 | 0.3696 | 0.0 | 2.08 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.039029 | 0.039029 | 0.039029 | 0.0 | 0.22 Other | | 1.036 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 1624165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624165 -311.97304 -311.97304 -132.88009 23.680448 -4.1976979 -418.12303 -311.97304 0 1624200 -311.97407 -311.97407 10.039608 68.281397 -29.494489 -8.668084 -311.97407 0 1624300 -311.97419 -311.97419 -7.0278626 -13.157957 -10.280587 2.3549555 -311.97419 0 1624400 -311.9742 -311.9742 -1.6614697 -2.2736966 -2.0551368 -0.65557561 -311.9742 0 1624500 -311.9742 -311.9742 -0.8543582 -1.1684811 -0.5235118 -0.87108171 -311.9742 0 1624600 -311.9742 -311.9742 -0.0019649667 0.023884679 -0.061762278 0.0319827 -311.9742 0 1624700 -311.9742 -311.9742 -0.00091673964 -0.0034914243 -0.0030854665 0.0038266718 -311.9742 0 1624800 -311.9742 -311.9742 1.4955167e-05 0.00035606332 -7.206897e-05 -0.00023912885 -311.9742 0 1624870 -311.9742 -311.9742 -1.0176472e-07 7.8577531e-06 6.5032448e-06 -1.4666292e-05 -311.9742 0 Loop time of 12.11 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.973042653 -311.974204058 -311.974204058 Force two-norm initial, final = 0.527846 3.3293e-08 Force max component initial, final = 0.508874 1.78491e-08 Final line search alpha, max atom move = 1 1.78491e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 88.28 Neigh | 0.5247 | 0.5247 | 0.5247 | 0.0 | 4.33 Comm | 0.2183 | 0.2183 | 0.2183 | 0.0 | 1.80 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.01 Other | | 0.6741 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 103 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 : 1624870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624870 -312.05018 -312.05018 -89.263648 187.33235 39.764585 -494.88788 -312.05018 0 1624900 -312.0517 -312.0517 15.999577 -16.572801 -10.315309 74.886843 -312.0517 0 1625000 -312.05195 -312.05195 -9.4625134 -19.539179 -0.72551338 -8.1228482 -312.05195 0 1625100 -312.05195 -312.05195 -0.12039061 -0.31047217 -0.7193418 0.66864213 -312.05195 0 1625200 -312.05195 -312.05195 -0.64663987 -0.29395475 -0.76073896 -0.88522591 -312.05195 0 1625300 -312.05195 -312.05195 -0.028227946 -0.092759355 0.037034016 -0.028958498 -312.05195 0 1625400 -312.05195 -312.05195 0.0035910651 0.01054152 0.0042007419 -0.0039690668 -312.05195 0 1625445 -312.05195 -312.05195 0.00037221384 3.9982373e-05 0.0010278073 4.8851845e-05 -312.05195 0 Loop time of 9.79872 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 = -312.050177038 -312.051953711 -312.051953711 Force two-norm initial, final = 0.668121 3.02873e-06 Force max component initial, final = 0.602167 1.25045e-06 Final line search alpha, max atom move = 1 1.25045e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6841 | 8.6841 | 8.6841 | 0.0 | 88.62 Neigh | 0.3435 | 0.3435 | 0.3435 | 0.0 | 3.51 Comm | 0.209 | 0.209 | 0.209 | 0.0 | 2.13 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.017579 | 0.017579 | 0.017579 | 0.0 | 0.18 Other | | 0.5443 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 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 : 1625445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625445 -312.1441 -312.1441 -109.86895 213.94312 59.972084 -603.52205 -312.1441 0 1625500 -312.14684 -312.14684 6.4462661 8.1326431 4.2368415 6.9693137 -312.14684 0 1625600 -312.14691 -312.14691 0.31762431 4.9306786 -1.4803827 -2.4974231 -312.14691 0 1625700 -312.14691 -312.14691 -0.14041033 0.045281071 0.049376557 -0.51588862 -312.14691 0 1625800 -312.14691 -312.14691 -0.49483122 -0.55381257 -0.46353829 -0.46714281 -312.14691 0 1625900 -312.14691 -312.14691 0.00031465309 2.2142521e-05 0.00063061349 0.00029120325 -312.14691 0 1625950 -312.14691 -312.14691 -7.7450678e-05 -0.00014283451 -0.00036014967 0.00027063214 -312.14691 0 Loop time of 8.56817 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.144097235 -312.146913201 -312.146913201 Force two-norm initial, final = 0.809922 6.47067e-07 Force max component initial, final = 0.734211 4.38058e-07 Final line search alpha, max atom move = 1 4.38058e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5809 | 7.5809 | 7.5809 | 0.0 | 88.48 Neigh | 0.27688 | 0.27688 | 0.27688 | 0.0 | 3.23 Comm | 0.18437 | 0.18437 | 0.18437 | 0.0 | 2.15 Output | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.24 Modify | 0.02147 | 0.02147 | 0.02147 | 0.0 | 0.25 Other | | 0.4839 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625950 -312.25333 -312.25333 -114.14111 252.79232 95.744109 -690.95977 -312.25333 0 1626000 -312.25678 -312.25678 -34.543698 -32.939621 -23.575399 -47.116074 -312.25678 0 1626100 -312.25691 -312.25691 -0.9403696 -3.0340996 -0.94362046 1.1566113 -312.25691 0 1626200 -312.25691 -312.25691 -0.32092953 -0.79514635 0.46781493 -0.63545716 -312.25691 0 1626300 -312.25691 -312.25691 0.26507658 -0.09386468 0.52858236 0.36051205 -312.25691 0 1626400 -312.25691 -312.25691 -0.0015068969 -0.024295029 0.018982128 0.00079221032 -312.25691 0 1626500 -312.25691 -312.25691 -0.00012411255 -7.2203667e-05 -6.6439962e-05 -0.00023369401 -312.25691 0 1626600 -312.25691 -312.25691 -2.2130857e-06 -4.2909232e-06 -5.4371885e-07 -1.804615e-06 -312.25691 0 1626700 -312.25691 -312.25691 -1.688758e-07 -2.779913e-07 6.7201805e-08 -2.9583791e-07 -312.25691 0 1626796 -312.25691 -312.25691 -6.5516898e-09 4.7156857e-09 -8.0921071e-09 -1.6278648e-08 -312.25691 0 Loop time of 14.2251 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.253326041 -312.256910967 -312.256910967 Force two-norm initial, final = 0.933849 2.66153e-11 Force max component initial, final = 0.84036 1.98017e-11 Final line search alpha, max atom move = 1 1.98017e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.79 | 12.79 | 12.79 | 0.0 | 89.91 Neigh | 0.31443 | 0.31443 | 0.31443 | 0.0 | 2.21 Comm | 0.24735 | 0.24735 | 0.24735 | 0.0 | 1.74 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.01 Other | | 0.8709 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626796 -312.37397 -312.37397 -153.09321 258.04014 72.927425 -790.24718 -312.37397 0 1626800 -312.37686 -312.37686 397.52365 334.5788 470.6828 387.30934 -312.37686 0 1626900 -312.37855 -312.37855 -18.70128 -30.714546 6.3605099 -31.749805 -312.37855 0 1627000 -312.37869 -312.37869 0.48196035 -1.0210769 0.33222858 2.1347294 -312.37869 0 1627100 -312.3787 -312.3787 1.8376091 1.5434124 1.4868344 2.4825806 -312.3787 0 1627200 -312.3787 -312.3787 0.40665276 -0.23250117 0.63704776 0.8154117 -312.3787 0 1627300 -312.3787 -312.3787 0.14550501 0.44487353 -0.13062414 0.12226564 -312.3787 0 1627400 -312.3787 -312.3787 0.016429007 0.0016271347 0.032230211 0.015429674 -312.3787 0 1627433 -312.3787 -312.3787 -0.0010533765 -0.0010429363 -0.00040161954 -0.0017155737 -312.3787 0 Loop time of 11.203 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.373972876 -312.378700707 -312.378700707 Force two-norm initial, final = 1.04955 4.17185e-06 Force max component initial, final = 0.960904 2.08642e-06 Final line search alpha, max atom move = 1 2.08642e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8249 | 9.8249 | 9.8249 | 0.0 | 87.70 Neigh | 0.59668 | 0.59668 | 0.59668 | 0.0 | 5.33 Comm | 0.31451 | 0.31451 | 0.31451 | 0.0 | 2.81 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.01 Other | | 0.4651 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 1627433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627433 -312.50336 -312.50336 -174.26873 253.94663 91.431856 -868.18468 -312.50336 0 1627500 -312.50861 -312.50861 8.7602455 -41.62601 42.1037 25.803046 -312.50861 0 1627600 -312.509 -312.509 2.3370704 0.8993749 2.52837 3.5834664 -312.509 0 1627700 -312.50901 -312.50901 0.74862984 -0.40130109 -1.3277103 3.974901 -312.50901 0 1627800 -312.50901 -312.50901 0.0010629618 0.015694268 0.018777494 -0.031282877 -312.50901 0 1627900 -312.50901 -312.50901 -0.053963528 -0.064598627 -0.0085715356 -0.088720422 -312.50901 0 1628000 -312.50901 -312.50901 -0.011843177 -0.042794693 -0.0036225265 0.010887689 -312.50901 0 1628100 -312.50901 -312.50901 0.0056926378 -0.0065208144 0.0063112856 0.017287442 -312.50901 0 1628180 -312.50901 -312.50901 -0.0067841662 -0.012079984 -0.01068857 0.0024160557 -312.50901 0 Loop time of 12.8532 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.503355119 -312.50900882 -312.50900882 Force two-norm initial, final = 1.14153 1.98751e-05 Force max component initial, final = 1.05534 1.46755e-05 Final line search alpha, max atom move = 1 1.46755e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.274 | 11.274 | 11.274 | 0.0 | 87.71 Neigh | 0.49221 | 0.49221 | 0.49221 | 0.0 | 3.83 Comm | 0.30669 | 0.30669 | 0.30669 | 0.0 | 2.39 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.017995 | 0.017995 | 0.017995 | 0.0 | 0.14 Other | | 0.7625 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 109 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 : 1628180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628180 -312.63725 -312.63725 -203.74069 224.64317 76.550026 -912.41525 -312.63725 0 1628200 -312.64198 -312.64198 -172.29925 -137.49962 -298.85985 -80.538266 -312.64198 0 1628300 -312.64325 -312.64325 -3.0423285 -12.910258 11.329802 -7.5465293 -312.64325 0 1628400 -312.64335 -312.64335 1.7204964 2.0334246 -0.63353124 3.7615958 -312.64335 0 1628500 -312.64335 -312.64335 0.50449516 0.19011019 -0.19848867 1.521864 -312.64335 0 1628600 -312.64335 -312.64335 1.7103003 1.5157198 0.31323012 3.3019511 -312.64335 0 1628700 -312.64335 -312.64335 -0.051045485 -0.086093449 0.04417364 -0.11121665 -312.64335 0 1628800 -312.64335 -312.64335 0.03238402 -0.040597738 0.06443743 0.073312369 -312.64335 0 1628900 -312.64335 -312.64335 -5.8522447e-05 -0.0022957469 0.0030986499 -0.00097847025 -312.64335 0 1629000 -312.64335 -312.64335 -1.6296014e-05 -1.6492724e-05 -1.684972e-05 -1.5545597e-05 -312.64335 0 1629100 -312.64335 -312.64335 2.3058776e-08 -3.3542402e-07 2.0886195e-07 1.9573841e-07 -312.64335 0 1629139 -312.64335 -312.64335 -1.8206785e-09 -7.289038e-10 8.6678909e-10 -5.5999209e-09 -312.64335 0 Loop time of 16.2509 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.637248772 -312.643352692 -312.643352692 Force two-norm initial, final = 1.1833 1.88398e-11 Force max component initial, final = 1.10873 6.80628e-12 Final line search alpha, max atom move = 1 6.80628e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.455 | 14.455 | 14.455 | 0.0 | 88.95 Neigh | 0.56602 | 0.56602 | 0.56602 | 0.0 | 3.48 Comm | 0.51239 | 0.51239 | 0.51239 | 0.0 | 3.15 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0021741 | 0.0021741 | 0.0021741 | 0.0 | 0.01 Other | | 0.7146 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 1629139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629139 -312.76999 -312.76999 -199.63012 183.13601 106.71397 -888.74034 -312.76999 0 1629200 -312.77583 -312.77583 -38.198166 -26.733144 -21.746911 -66.114443 -312.77583 0 1629300 -312.77606 -312.77606 0.89531513 1.4078507 0.99350312 0.28459159 -312.77606 0 1629400 -312.77606 -312.77606 0.92786171 1.2884501 -0.57634414 2.0714792 -312.77606 0 1629500 -312.77606 -312.77606 1.5366149 0.037315969 0.31428079 4.2582481 -312.77606 0 1629600 -312.77606 -312.77606 0.17366756 0.22636166 0.51112322 -0.21648219 -312.77606 0 1629700 -312.77606 -312.77606 -0.14567844 0.023640226 -0.046301187 -0.41437437 -312.77606 0 1629800 -312.77606 -312.77606 0.090074297 0.16389438 0.10837839 -0.0020498829 -312.77606 0 1629900 -312.77606 -312.77606 -0.19388852 -0.22586711 -0.18841793 -0.16738051 -312.77606 0 1629954 -312.77606 -312.77606 -0.014023402 -0.022921473 -0.0057507577 -0.013397975 -312.77606 0 Loop time of 13.8325 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 = -312.769992018 -312.776063652 -312.776063652 Force two-norm initial, final = 1.14758 3.55644e-05 Force max component initial, final = 1.07956 2.78258e-05 Final line search alpha, max atom move = 1 2.78258e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.449 | 12.449 | 12.449 | 0.0 | 90.00 Neigh | 0.46823 | 0.46823 | 0.46823 | 0.0 | 3.39 Comm | 0.19787 | 0.19787 | 0.19787 | 0.0 | 1.43 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.16 Other | | 0.6953 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629954 -312.89474 -312.89474 -160.45927 127.78457 155.71347 -764.87585 -312.89474 0 1630000 -312.8992 -312.8992 13.141859 36.541195 21.161605 -18.277222 -312.8992 0 1630100 -312.89965 -312.89965 -5.2662712 -8.232334 -11.119548 3.5530685 -312.89965 0 1630200 -312.89966 -312.89966 0.10199467 -0.18436997 0.82009896 -0.32974499 -312.89966 0 1630300 -312.89966 -312.89966 0.18096346 0.64600567 -0.080279714 -0.022835589 -312.89966 0 1630400 -312.89966 -312.89966 0.09603298 0.32518062 -0.12504406 0.087962378 -312.89966 0 1630497 -312.89966 -312.89966 0.0028031717 0.012833925 -0.009184027 0.0047596168 -312.89966 0 Loop time of 9.74302 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.894744458 -312.899664518 -312.899664518 Force two-norm initial, final = 0.998295 2.01277e-05 Force max component initial, final = 0.928758 1.55767e-05 Final line search alpha, max atom move = 1 1.55767e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3751 | 8.3751 | 8.3751 | 0.0 | 85.96 Neigh | 0.79384 | 0.79384 | 0.79384 | 0.0 | 8.15 Comm | 0.15622 | 0.15622 | 0.15622 | 0.0 | 1.60 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.01 Other | | 0.4164 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 153 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 : 1630497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630497 -313.00369 -313.00369 -194.66314 4.3140271 201.27348 -789.57693 -313.00369 0 1630500 -313.00539 -313.00539 -250.41699 425.78113 -834.47789 -342.55419 -313.00539 0 1630600 -313.00853 -313.00853 -16.692936 -16.026351 9.8093285 -43.861786 -313.00853 0 1630700 -313.00865 -313.00865 1.0380958 1.4362109 0.22303856 1.4550379 -313.00865 0 1630800 -313.00866 -313.00866 0.81906524 1.5170824 2.6691081 -1.7289948 -313.00866 0 1630900 -313.00866 -313.00866 0.046844042 -0.25074576 0.070980582 0.32029731 -313.00866 0 1631000 -313.00866 -313.00866 0.03897182 -0.16151208 -0.05635655 0.33478409 -313.00866 0 1631100 -313.00866 -313.00866 -0.0038016591 -0.0045013623 -0.0054556297 -0.0014479853 -313.00866 0 1631200 -313.00866 -313.00866 8.3768893e-05 0.00013410439 0.00024076888 -0.00012356659 -313.00866 0 1631300 -313.00866 -313.00866 -1.5654388e-07 -2.4172735e-07 -6.7313375e-08 -1.605909e-07 -313.00866 0 1631381 -313.00866 -313.00866 -8.3817849e-09 -2.8813065e-09 -3.3153874e-08 1.0889825e-08 -313.00866 0 Loop time of 15.4063 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.003689249 -313.008664756 -313.008664756 Force two-norm initial, final = 1.01879 4.36077e-11 Force max component initial, final = 0.958495 4.02265e-11 Final line search alpha, max atom move = 1 4.02265e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.286 | 13.286 | 13.286 | 0.0 | 86.23 Neigh | 0.76252 | 0.76252 | 0.76252 | 0.0 | 4.95 Comm | 0.36492 | 0.36492 | 0.36492 | 0.0 | 2.37 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.01 Other | | 0.991 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1631381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631381 -313.09427 -313.09427 -185.54857 -115.52633 226.80182 -667.92119 -313.09427 0 1631400 -313.09664 -313.09664 -225.0488 -282.47081 -265.27489 -127.40071 -313.09664 0 1631500 -313.09764 -313.09764 -1.4703691 7.0601518 -2.8888564 -8.5824027 -313.09764 0 1631600 -313.09768 -313.09768 2.4691387 2.4496894 -4.3459529 9.3036795 -313.09768 0 1631700 -313.09769 -313.09769 -2.9968028 -7.0421756 -1.8277799 -0.12045294 -313.09769 0 1631800 -313.09769 -313.09769 0.029657083 0.044297691 0.020387744 0.024285814 -313.09769 0 1631900 -313.09769 -313.09769 0.0063482377 0.015962518 0.030988131 -0.027905936 -313.09769 0 1632000 -313.09769 -313.09769 -0.077333645 -0.060770561 -0.10011311 -0.071117263 -313.09769 0 1632100 -313.09769 -313.09769 -0.00022379032 -0.00093280622 -0.0011739901 0.0014354254 -313.09769 0 1632136 -313.09769 -313.09769 3.3717365e-06 6.7343346e-05 -0.00026806398 0.00021083585 -313.09769 0 Loop time of 13.4629 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.094271267 -313.097693322 -313.097693322 Force two-norm initial, final = 0.89042 4.29766e-07 Force max component initial, final = 0.810508 3.25115e-07 Final line search alpha, max atom move = 1 3.25115e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.689 | 11.689 | 11.689 | 0.0 | 86.83 Neigh | 0.84264 | 0.84264 | 0.84264 | 0.0 | 6.26 Comm | 0.18579 | 0.18579 | 0.18579 | 0.0 | 1.38 Output | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.12 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.01 Other | | 0.7269 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 1632136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632136 -313.16084 -313.16084 -118.86137 -197.44671 259.29919 -418.43658 -313.16084 0 1632200 -313.16227 -313.16227 -5.1584462 12.666954 -18.436747 -9.7055459 -313.16227 0 1632300 -313.16231 -313.16231 4.3878888 6.4704794 2.0126713 4.6805159 -313.16231 0 1632400 -313.16231 -313.16231 -0.72608953 -0.59620659 -0.61364457 -0.96841743 -313.16231 0 1632500 -313.16231 -313.16231 0.057682949 0.41235741 0.23176239 -0.47107095 -313.16231 0 1632600 -313.16231 -313.16231 0.14093856 0.24600014 0.33263503 -0.1558195 -313.16231 0 1632634 -313.16231 -313.16231 -0.013670373 -0.028165015 -0.039883463 0.027037359 -313.16231 0 Loop time of 8.68525 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.160844135 -313.162313025 -313.162313025 Force two-norm initial, final = 0.659003 7.38505e-05 Force max component initial, final = 0.507586 4.83601e-05 Final line search alpha, max atom move = 1 4.83601e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6548 | 7.6548 | 7.6548 | 0.0 | 88.14 Neigh | 0.41759 | 0.41759 | 0.41759 | 0.0 | 4.81 Comm | 0.22283 | 0.22283 | 0.22283 | 0.0 | 2.57 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.01 Other | | 0.3887 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 1632634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632634 -313.19839 -313.19839 -99.239783 -314.10757 268.54812 -252.15989 -313.19839 0 1632700 -313.199 -313.199 -1.1020232 -1.1319972 0.63143093 -2.8055035 -313.199 0 1632800 -313.19902 -313.19902 -0.99659584 1.0568621 -3.4153583 -0.63129136 -313.19902 0 1632900 -313.19902 -313.19902 0.096993836 0.039994888 -0.34294472 0.59393134 -313.19902 0 1633000 -313.19902 -313.19902 0.021060866 0.020734524 0.027906504 0.014541568 -313.19902 0 1633100 -313.19902 -313.19902 0.0019074947 0.0014444005 0.0018252848 0.0024527986 -313.19902 0 1633200 -313.19902 -313.19902 -1.7270445e-05 -3.0977413e-05 -1.6390553e-05 -4.4433689e-06 -313.19902 0 1633277 -313.19902 -313.19902 -1.241624e-07 -3.840215e-07 7.4315257e-07 -7.3161827e-07 -313.19902 0 Loop time of 10.908 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.198394474 -313.199017366 -313.199017366 Force two-norm initial, final = 0.59325 6.36319e-09 Force max component initial, final = 0.380967 1.18862e-09 Final line search alpha, max atom move = 1 1.18862e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5261 | 9.5261 | 9.5261 | 0.0 | 87.33 Neigh | 0.39958 | 0.39958 | 0.39958 | 0.0 | 3.66 Comm | 0.34583 | 0.34583 | 0.34583 | 0.0 | 3.17 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 0.01 Other | | 0.6348 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1633277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633277 -313.20824 -313.20824 -11.887794 -316.26473 334.21838 -53.617026 -313.20824 0 1633300 -313.20841 -313.20841 -2.3890047 -1.6870636 -4.6453858 -0.83456461 -313.20841 0 1633400 -313.20841 -313.20841 1.8943325 2.0288722 2.0729318 1.5811935 -313.20841 0 1633500 -313.20841 -313.20841 -0.27116278 -0.55294979 -0.72438968 0.46385111 -313.20841 0 1633600 -313.20841 -313.20841 -0.26344914 -0.70462637 -0.36840765 0.28268662 -313.20841 0 1633700 -313.20841 -313.20841 -0.00027898115 0.028853978 -0.075970326 0.046279405 -313.20841 0 1633800 -313.20841 -313.20841 -0.00047806544 -0.00020856303 -0.00088940081 -0.00033623248 -313.20841 0 1633803 -313.20841 -313.20841 1.5260046e-06 -0.00019841208 -4.5699424e-05 0.00024868951 -313.20841 0 Loop time of 8.75314 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.208240478 -313.208411277 -313.208411277 Force two-norm initial, final = 0.562314 4.12648e-07 Force max component initial, final = 0.405305 3.01591e-07 Final line search alpha, max atom move = 1 3.01591e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9779 | 7.9779 | 7.9779 | 0.0 | 91.14 Neigh | 0.092813 | 0.092813 | 0.092813 | 0.0 | 1.06 Comm | 0.17458 | 0.17458 | 0.17458 | 0.0 | 1.99 Output | 0.020598 | 0.020598 | 0.020598 | 0.0 | 0.24 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.01 Other | | 0.486 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1633803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633803 -313.19418 -313.19418 17.950163 -364.24387 334.21901 83.875351 -313.19418 0 1633900 -313.1944 -313.1944 -4.2215097 -3.5408907 -2.8141335 -6.3095048 -313.1944 0 1634000 -313.1944 -313.1944 -0.58801263 -1.001652 -0.89313417 0.13074828 -313.1944 0 1634100 -313.1944 -313.1944 0.0022677081 0.01848959 0.017353016 -0.029039482 -313.1944 0 1634200 -313.1944 -313.1944 -0.0015381653 0.00018906691 0.00081400186 -0.0056175648 -313.1944 0 1634217 -313.1944 -313.1944 0.00025416271 0.00024474488 0.00023383745 0.00028390581 -313.1944 0 Loop time of 6.918 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.194179789 -313.194398155 -313.194398155 Force two-norm initial, final = 0.608915 3.87011e-06 Force max component initial, final = 0.44171 7.57636e-07 Final line search alpha, max atom move = 1 7.57636e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2336 | 6.2336 | 6.2336 | 0.0 | 90.11 Neigh | 0.070889 | 0.070889 | 0.070889 | 0.0 | 1.02 Comm | 0.2133 | 0.2133 | 0.2133 | 0.0 | 3.08 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.01 Other | | 0.3991 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1634217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634217 -313.20844 -313.20844 -17.692224 1.7798199 28.098891 -82.955383 -313.20844 0 1634300 -313.2085 -313.2085 -0.53796854 -0.017514074 -1.160021 -0.43637055 -313.2085 0 1634400 -313.2085 -313.2085 -0.29707742 -0.021290076 -0.67867637 -0.19126582 -313.2085 0 1634500 -313.2085 -313.2085 0.058884449 -0.0041315507 0.054151854 0.12663304 -313.2085 0 1634600 -313.2085 -313.2085 9.1313088e-07 0.00039808957 -0.00037297123 -2.2378955e-05 -313.2085 0 1634700 -313.2085 -313.2085 8.5109663e-07 9.4595137e-07 8.8561423e-07 7.2172428e-07 -313.2085 0 1634754 -313.2085 -313.2085 7.0896744e-07 6.2137725e-07 3.0349914e-07 1.2020259e-06 -313.2085 0 Loop time of 8.99692 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.208439847 -313.208499482 -313.208499482 Force two-norm initial, final = 0.110345 1.69144e-09 Force max component initial, final = 0.1006 1.45775e-09 Final line search alpha, max atom move = 1 1.45775e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1896 | 8.1896 | 8.1896 | 0.0 | 91.03 Neigh | 0.12598 | 0.12598 | 0.12598 | 0.0 | 1.40 Comm | 0.20863 | 0.20863 | 0.20863 | 0.0 | 2.32 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.01 Other | | 0.4713 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1634754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634754 -313.17916 -313.17916 77.934091 -306.51621 335.81088 204.5076 -313.17916 0 1634800 -313.17958 -313.17958 -0.79216728 2.2226958 0.34372638 -4.942924 -313.17958 0 1634900 -313.1796 -313.1796 1.1078055 2.0363603 -1.0925096 2.3795659 -313.1796 0 1635000 -313.1796 -313.1796 -0.24653126 -0.54566588 -0.44380333 0.24987544 -313.1796 0 1635100 -313.1796 -313.1796 -0.040022154 -0.16698669 -0.071167113 0.11808734 -313.1796 0 1635200 -313.1796 -313.1796 0.0036611951 0.0080273525 0.0033348813 -0.00037864839 -313.1796 0 1635201 -313.1796 -313.1796 0.0013545669 -0.059735876 0.013226624 0.050572953 -313.1796 0 Loop time of 7.54696 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.179161192 -313.179602276 -313.179602276 Force two-norm initial, final = 0.60822 9.94817e-05 Force max component initial, final = 0.40723 7.24714e-05 Final line search alpha, max atom move = 1 7.24714e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8808 | 6.8808 | 6.8808 | 0.0 | 91.17 Neigh | 0.08656 | 0.08656 | 0.08656 | 0.0 | 1.15 Comm | 0.088447 | 0.088447 | 0.088447 | 0.0 | 1.17 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.021394 | 0.021394 | 0.021394 | 0.0 | 0.28 Other | | 0.4695 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635201 -313.14233 -313.14233 139.92414 -195.95763 317.80316 297.92691 -313.14233 0 1635300 -313.14301 -313.14301 1.2804941 12.046176 -7.6965685 -0.50812477 -313.14301 0 1635400 -313.14302 -313.14302 -1.3143481 -1.0884013 -0.32531177 -2.5293312 -313.14302 0 1635500 -313.14302 -313.14302 0.02249192 0.10093839 0.009208081 -0.042670708 -313.14302 0 1635600 -313.14302 -313.14302 0.01101727 -0.017211391 0.078956953 -0.028693753 -313.14302 0 1635700 -313.14302 -313.14302 7.7424159e-05 -0.00030650168 0.0012976149 -0.00075884075 -313.14302 0 1635787 -313.14302 -313.14302 -4.3020656e-06 -4.7355236e-05 -5.0207642e-05 8.4656681e-05 -313.14302 0 Loop time of 9.90018 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.142330407 -313.143015735 -313.143015735 Force two-norm initial, final = 0.586506 1.32736e-07 Force max component initial, final = 0.385432 1.02673e-07 Final line search alpha, max atom move = 1 1.02673e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9924 | 8.9924 | 8.9924 | 0.0 | 90.83 Neigh | 0.25156 | 0.25156 | 0.25156 | 0.0 | 2.54 Comm | 0.17556 | 0.17556 | 0.17556 | 0.0 | 1.77 Output | 0.036725 | 0.036725 | 0.036725 | 0.0 | 0.37 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 0.4426 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 50 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 : 1635787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635787 -313.10441 -313.10441 86.2575 -345.13859 261.18581 342.72528 -313.10441 0 1635800 -313.105 -313.105 -120.31396 -172.12151 -154.40385 -34.416532 -313.105 0 1635900 -313.10518 -313.10518 1.7226276 8.8486245 -5.1119571 1.4312155 -313.10518 0 1636000 -313.10518 -313.10518 -2.1953919 -2.9703919 -1.9279962 -1.6877877 -313.10518 0 1636100 -313.10518 -313.10518 0.25067068 0.11584609 0.27784063 0.35832532 -313.10518 0 1636200 -313.10518 -313.10518 -0.010960018 -0.011054179 -0.012300488 -0.0095253861 -313.10518 0 1636300 -313.10518 -313.10518 0.00018800891 0.0026234331 -0.0015244148 -0.00053499154 -313.10518 0 1636400 -313.10518 -313.10518 8.6317451e-06 1.487825e-05 1.4262124e-05 -3.2451387e-06 -313.10518 0 1636405 -313.10518 -313.10518 1.5060506e-06 1.7678528e-06 1.2433173e-06 1.5069816e-06 -313.10518 0 Loop time of 10.3938 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.104405616 -313.105177409 -313.105177409 Force two-norm initial, final = 0.676068 4.94002e-09 Force max component initial, final = 0.418661 2.1454e-09 Final line search alpha, max atom move = 1 2.1454e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2311 | 9.2311 | 9.2311 | 0.0 | 88.81 Neigh | 0.27221 | 0.27221 | 0.27221 | 0.0 | 2.62 Comm | 0.25387 | 0.25387 | 0.25387 | 0.0 | 2.44 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 0.01 Other | | 0.6349 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 42 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 : 1636405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636405 -313.07011 -313.07011 54.358241 -337.32779 209.42451 290.978 -313.07011 0 1636500 -313.07072 -313.07072 -4.0639594 -6.4779187 -2.4420636 -3.2718957 -313.07072 0 1636600 -313.07073 -313.07073 -0.0083932855 0.77851343 -1.1357365 0.33204323 -313.07073 0 1636700 -313.07073 -313.07073 0.023348173 -0.72392464 -0.63274016 1.4267093 -313.07073 0 1636800 -313.07073 -313.07073 0.53277428 0.32192371 0.4490743 0.82732482 -313.07073 0 1636900 -313.07073 -313.07073 0.0083718295 0.0017022414 0.0018365474 0.0215767 -313.07073 0 1637000 -313.07073 -313.07073 0.0085550539 0.027027108 0.0074935189 -0.0088554652 -313.07073 0 1637100 -313.07073 -313.07073 -0.0004668569 -0.00069049243 -0.00068410952 -2.5968754e-05 -313.07073 0 1637200 -313.07073 -313.07073 -1.7730942e-09 1.9977573e-08 3.9616397e-08 -6.4913253e-08 -313.07073 0 1637300 -313.07073 -313.07073 -1.2499863e-09 -2.2376516e-09 1.9166965e-09 -3.4290037e-09 -313.07073 0 1637349 -313.07073 -313.07073 5.3964634e-09 3.0591265e-09 9.3906723e-09 3.7395913e-09 -313.07073 0 Loop time of 15.7339 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.070108673 -313.070727163 -313.070727163 Force two-norm initial, final = 0.603073 1.38498e-11 Force max component initial, final = 0.409234 1.13912e-11 Final line search alpha, max atom move = 1 1.13912e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.38 | 14.38 | 14.38 | 0.0 | 91.40 Neigh | 0.31626 | 0.31626 | 0.31626 | 0.0 | 2.01 Comm | 0.30767 | 0.30767 | 0.30767 | 0.0 | 1.96 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.02241 | 0.02241 | 0.02241 | 0.0 | 0.14 Other | | 0.7071 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1637349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637349 -313.04272 -313.04272 113.10131 -196.50081 160.51862 375.28612 -313.04272 0 1637400 -313.04337 -313.04337 -34.147738 -40.278158 -16.655011 -45.510044 -313.04337 0 1637500 -313.04344 -313.04344 1.1652541 5.430591 -4.0404881 2.1056595 -313.04344 0 1637600 -313.04345 -313.04345 0.86736329 4.5554609 -0.95257888 -1.0007921 -313.04345 0 1637700 -313.04345 -313.04345 0.21475116 0.05178165 0.24355676 0.34891506 -313.04345 0 1637800 -313.04345 -313.04345 0.0042090633 0.025819604 -0.018179784 0.0049873699 -313.04345 0 1637885 -313.04345 -313.04345 -0.00015202476 -0.00035560696 -0.00042204162 0.00032157429 -313.04345 0 Loop time of 9.12402 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.04271548 -313.043448647 -313.043448647 Force two-norm initial, final = 0.555078 1.4394e-06 Force max component initial, final = 0.455317 5.12069e-07 Final line search alpha, max atom move = 1 5.12069e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1275 | 8.1275 | 8.1275 | 0.0 | 89.08 Neigh | 0.30818 | 0.30818 | 0.30818 | 0.0 | 3.38 Comm | 0.14531 | 0.14531 | 0.14531 | 0.0 | 1.59 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.01 Other | | 0.5416 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 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 : 1637885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637885 -313.02522 -313.02522 20.854095 -145.26976 94.926364 112.90568 -313.02522 0 1637900 -313.02533 -313.02533 3.8463986 4.7216295 3.647014 3.1705521 -313.02533 0 1638000 -313.02535 -313.02535 -0.74412724 -1.4962776 -0.75198927 0.015885131 -313.02535 0 1638100 -313.02535 -313.02535 -0.17127787 -0.19364349 -0.4321531 0.11196298 -313.02535 0 1638200 -313.02535 -313.02535 -0.043155618 -0.035156156 -0.043571831 -0.050738866 -313.02535 0 1638300 -313.02535 -313.02535 -0.01145372 -0.031395581 -0.018348159 0.015382582 -313.02535 0 1638360 -313.02535 -313.02535 -0.00081338721 0.000675406 -0.0014974031 -0.0016181645 -313.02535 0 Loop time of 7.87742 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.025215262 -313.025349544 -313.025349544 Force two-norm initial, final = 0.255171 4.99755e-06 Force max component initial, final = 0.176276 1.96346e-06 Final line search alpha, max atom move = 1 1.96346e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1517 | 7.1517 | 7.1517 | 0.0 | 90.79 Neigh | 0.054588 | 0.054588 | 0.054588 | 0.0 | 0.69 Comm | 0.23666 | 0.23666 | 0.23666 | 0.0 | 3.00 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.01 Other | | 0.4332 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 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 : 1638360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638360 -313.01798 -313.01798 21.850061 -19.610673 37.279011 47.881845 -313.01798 0 1638400 -313.018 -313.018 1.8325977 2.0891081 -4.4150104 7.8236954 -313.018 0 1638500 -313.018 -313.018 0.13372953 0.12877882 0.11467153 0.15773823 -313.018 0 1638589 -313.018 -313.018 -0.00058277361 0.00048090969 -0.00019014953 -0.002039081 -313.018 0 Loop time of 3.78573 on 1 procs for 229 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 = -313.01797754 -313.018002936 -313.018002936 Force two-norm initial, final = 0.0800701 9.0719e-06 Force max component initial, final = 0.0581034 2.47438e-06 Final line search alpha, max atom move = 1 2.47438e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4748 | 3.4748 | 3.4748 | 0.0 | 91.79 Neigh | 0.005142 | 0.005142 | 0.005142 | 0.0 | 0.14 Comm | 0.093405 | 0.093405 | 0.093405 | 0.0 | 2.47 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.01 Other | | 0.2118 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638589 -313.02354 -313.02354 -21.47126 -9.6194085 -20.762146 -34.032226 -313.02354 0 1638600 -313.02355 -313.02355 -0.45973766 -6.7180705 6.8477676 -1.50891 -313.02355 0 1638700 -313.02355 -313.02355 -0.58457678 -1.795784 -0.78338721 0.8254409 -313.02355 0 1638800 -313.02355 -313.02355 -0.052993233 -0.075519131 -0.47006035 0.38659978 -313.02355 0 1638900 -313.02355 -313.02355 0.061579873 -0.28827265 0.18139131 0.29162097 -313.02355 0 1639000 -313.02355 -313.02355 -0.024419433 -0.022205 -0.030162619 -0.02089068 -313.02355 0 1639056 -313.02355 -313.02355 4.231354e-05 0.00091346553 -0.00046522422 -0.00032130068 -313.02355 0 Loop time of 7.69431 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.023539443 -313.02355257 -313.02355257 Force two-norm initial, final = 0.051738 3.92891e-06 Force max component initial, final = 0.0412984 1.10847e-06 Final line search alpha, max atom move = 1 1.10847e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0647 | 7.0647 | 7.0647 | 0.0 | 91.82 Neigh | 0.0051818 | 0.0051818 | 0.0051818 | 0.0 | 0.07 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 1.32 Output | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.27 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.5012 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639056 -313.04054 -313.04054 -21.667942 113.92392 -78.019832 -100.90791 -313.04054 0 1639100 -313.04064 -313.04064 -0.90938272 0.18371477 -10.899922 7.9880591 -313.04064 0 1639200 -313.04064 -313.04064 0.29094746 0.6121681 0.79960813 -0.53893384 -313.04064 0 1639300 -313.04064 -313.04064 -0.59428784 -0.72188471 -0.6274558 -0.433523 -313.04064 0 1639400 -313.04064 -313.04064 0.24331101 -0.10060717 0.38178491 0.44875529 -313.04064 0 1639500 -313.04064 -313.04064 0.0058724881 0.0030478752 -0.01654491 0.0311145 -313.04064 0 1639599 -313.04064 -313.04064 -2.5959655e-05 -0.036508724 0.022141716 0.01428913 -313.04064 0 Loop time of 9.02841 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.040544828 -313.040640204 -313.040640204 Force two-norm initial, final = 0.210762 5.84271e-05 Force max component initial, final = 0.138244 4.42966e-05 Final line search alpha, max atom move = 1 4.42966e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2316 | 8.2316 | 8.2316 | 0.0 | 91.17 Neigh | 0.11849 | 0.11849 | 0.11849 | 0.0 | 1.31 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 1.86 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.01 Other | | 0.509 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639599 -313.06755 -313.06755 -87.252351 116.96217 -155.96937 -222.74986 -313.06755 0 1639600 -313.06759 -313.06759 52.334569 98.151709 14.487697 44.364301 -313.06759 0 1639700 -313.06791 -313.06791 -1.5939908 9.5510136 -8.3125097 -6.0204765 -313.06791 0 1639800 -313.06792 -313.06792 -0.16364669 -0.48440216 1.0867433 -1.0932812 -313.06792 0 1639900 -313.06792 -313.06792 0.1260975 0.094296069 0.13834538 0.14565105 -313.06792 0 1640000 -313.06792 -313.06792 -0.088633221 0.011375546 -0.42908857 0.15181336 -313.06792 0 1640100 -313.06792 -313.06792 -0.025993216 -0.021284141 -0.038527753 -0.018167754 -313.06792 0 1640182 -313.06792 -313.06792 -0.0017557836 -0.00046329413 0.0013053255 -0.0061093822 -313.06792 0 Loop time of 9.92618 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.067551964 -313.067917671 -313.067917671 Force two-norm initial, final = 0.365189 7.6602e-06 Force max component initial, final = 0.270293 7.41346e-06 Final line search alpha, max atom move = 1 7.41346e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7818 | 8.7818 | 8.7818 | 0.0 | 88.47 Neigh | 0.40578 | 0.40578 | 0.40578 | 0.0 | 4.09 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 1.08 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.22 Other | | 0.6095 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 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 : 1640182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640182 -313.10313 -313.10313 -70.955894 228.1025 -199.26946 -241.70072 -313.10313 0 1640200 -313.10357 -313.10357 3.5518489 -7.8699299 6.369712 12.155765 -313.10357 0 1640300 -313.10368 -313.10368 -5.7101966 -12.435317 -0.49730902 -4.1979641 -313.10368 0 1640400 -313.10368 -313.10368 -0.88086984 -1.4488046 -0.17274714 -1.0210578 -313.10368 0 1640500 -313.10368 -313.10368 0.10514378 0.026298952 0.23434103 0.054791373 -313.10368 0 1640600 -313.10368 -313.10368 -0.0021291455 -0.072242928 0.039233851 0.026621641 -313.10368 0 1640651 -313.10368 -313.10368 -5.0003277e-06 -0.00020456983 -0.00029263308 0.00048220192 -313.10368 0 Loop time of 8.04487 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.103132982 -313.1036816 -313.1036816 Force two-norm initial, final = 0.476807 1.26272e-06 Force max component initial, final = 0.293254 5.85071e-07 Final line search alpha, max atom move = 1 5.85071e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0707 | 7.0707 | 7.0707 | 0.0 | 87.89 Neigh | 0.30042 | 0.30042 | 0.30042 | 0.0 | 3.73 Comm | 0.1827 | 0.1827 | 0.1827 | 0.0 | 2.27 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.01 Other | | 0.4898 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 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 : 1640651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640651 -313.143 -313.143 -49.044645 327.34257 -238.68946 -235.78703 -313.143 0 1640700 -313.14355 -313.14355 -5.7946266 -35.744667 21.860964 -3.5001768 -313.14355 0 1640800 -313.14357 -313.14357 -0.99475234 -0.65101525 0.040890614 -2.3741324 -313.14357 0 1640900 -313.14357 -313.14357 -0.65424257 0.57724558 -0.69512992 -1.8448434 -313.14357 0 1641000 -313.14357 -313.14357 -0.027596879 0.24429262 -0.41305618 0.085972924 -313.14357 0 1641063 -313.14357 -313.14357 0.0030829075 0.0029182946 0.0020427776 0.0042876503 -313.14357 0 Loop time of 6.9808 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.143004054 -313.143568446 -313.143568446 Force two-norm initial, final = 0.57502 1.88659e-05 Force max component initial, final = 0.397109 5.20194e-06 Final line search alpha, max atom move = 1 5.20194e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4223 | 6.4223 | 6.4223 | 0.0 | 92.00 Neigh | 0.11096 | 0.11096 | 0.11096 | 0.0 | 1.59 Comm | 0.12096 | 0.12096 | 0.12096 | 0.0 | 1.73 Output | 0.020466 | 0.020466 | 0.020466 | 0.0 | 0.29 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.01 Other | | 0.3051 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641063 -313.18079 -313.18079 -58.81677 337.5855 -285.63503 -228.40079 -313.18079 0 1641100 -313.18132 -313.18132 16.114235 4.8361763 33.942886 9.5636433 -313.18132 0 1641200 -313.18136 -313.18136 -0.36700069 -1.9431508 1.962264 -1.1201153 -313.18136 0 1641300 -313.18136 -313.18136 1.3021794 2.9095036 1.6977198 -0.70068521 -313.18136 0 1641400 -313.18136 -313.18136 -0.052063493 -0.1309417 -0.031411027 0.0061622464 -313.18136 0 1641500 -313.18136 -313.18136 0.044043509 0.050537331 0.021732855 0.05986034 -313.18136 0 1641600 -313.18136 -313.18136 -0.02899919 -0.0019321192 -0.040061287 -0.045004165 -313.18136 0 1641670 -313.18136 -313.18136 -0.016252173 -0.017311314 -0.012682249 -0.018762955 -313.18136 0 Loop time of 10.3872 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.180791581 -313.18136245 -313.18136245 Force two-norm initial, final = 0.609549 4.63804e-05 Force max component initial, final = 0.409508 2.27615e-05 Final line search alpha, max atom move = 1 2.27615e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.222 | 9.222 | 9.222 | 0.0 | 88.78 Neigh | 0.3395 | 0.3395 | 0.3395 | 0.0 | 3.27 Comm | 0.38571 | 0.38571 | 0.38571 | 0.0 | 3.71 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.01 Other | | 0.4385 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 1641670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641670 -313.2119 -313.2119 -24.047302 324.16084 -309.11799 -87.184753 -313.2119 0 1641700 -313.21226 -313.21226 1.0652605 2.3602547 -3.6330313 4.4685582 -313.21226 0 1641800 -313.21228 -313.21228 0.78026164 2.23837 1.3749806 -1.2725657 -313.21228 0 1641900 -313.21228 -313.21228 0.10627273 0.24499208 -1.283873 1.3576991 -313.21228 0 1642000 -313.21228 -313.21228 0.12560408 -0.3283925 0.74308662 -0.037881891 -313.21228 0 1642100 -313.21228 -313.21228 0.0044707929 -0.0010274006 0.025122074 -0.010682295 -313.21228 0 1642147 -313.21228 -313.21228 -0.0065396908 -0.0067085974 -0.011234316 -0.0016761594 -313.21228 0 Loop time of 8.04658 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.211897711 -313.212278067 -313.212278067 Force two-norm initial, final = 0.557574 1.63741e-05 Force max component initial, final = 0.393184 1.36302e-05 Final line search alpha, max atom move = 1 1.36302e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1529 | 7.1529 | 7.1529 | 0.0 | 88.89 Neigh | 0.23227 | 0.23227 | 0.23227 | 0.0 | 2.89 Comm | 0.20205 | 0.20205 | 0.20205 | 0.0 | 2.51 Output | 0.02058 | 0.02058 | 0.02058 | 0.0 | 0.26 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.01 Other | | 0.4378 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 1642147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642147 -313.22904 -313.22904 -61.066984 350.35675 -336.86216 -196.69554 -313.22904 0 1642200 -313.22936 -313.22936 0.44337056 2.767383 0.23741296 -1.6746842 -313.22936 0 1642300 -313.22937 -313.22937 -0.60261813 -0.26209857 0.35166266 -1.8974185 -313.22937 0 1642400 -313.22937 -313.22937 0.89103128 0.77650553 0.82367837 1.0729099 -313.22937 0 1642500 -313.22937 -313.22937 0.088423232 -0.39142701 1.5795522 -0.92285551 -313.22937 0 1642600 -313.22937 -313.22937 0.066381118 0.015334371 0.080319666 0.10348932 -313.22937 0 1642700 -313.22937 -313.22937 3.1347153e-05 0.00012702216 -0.00010152002 6.853932e-05 -313.22937 0 1642800 -313.22937 -313.22937 1.327032e-05 -0.00011741522 0.00011648745 4.0738728e-05 -313.22937 0 1642900 -313.22937 -313.22937 -1.9085055e-07 -1.1677306e-06 1.6724774e-06 -1.0772984e-06 -313.22937 0 1643000 -313.22937 -313.22937 4.4610005e-09 -1.183095e-08 1.1389463e-09 2.4075005e-08 -313.22937 0 1643010 -313.22937 -313.22937 -5.5977775e-10 5.9976274e-10 9.5563198e-10 -3.234728e-09 -313.22937 0 Loop time of 14.3668 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.229039399 -313.229372546 -313.229372546 Force two-norm initial, final = 0.637313 1.11267e-11 Force max component initial, final = 0.424944 3.92356e-12 Final line search alpha, max atom move = 1 3.92356e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 90.64 Neigh | 0.18413 | 0.18413 | 0.18413 | 0.0 | 1.28 Comm | 0.23739 | 0.23739 | 0.23739 | 0.0 | 1.65 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 0.01 Other | | 0.9214 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 217.793 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 : 1643010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643010 -313.22522 -313.22522 18.90273 324.2915 -324.91838 57.335067 -313.22522 0 1643100 -313.22543 -313.22543 -1.0513523 0.011519405 -2.4861788 -0.67939754 -313.22543 0 1643200 -313.22544 -313.22544 1.0535961 2.0120797 -1.7328204 2.8815289 -313.22544 0 1643300 -313.22544 -313.22544 -0.13081847 -0.054675892 0.94709323 -1.2848727 -313.22544 0 1643400 -313.22544 -313.22544 -0.024334853 -0.022265697 -0.024265919 -0.026472944 -313.22544 0 1643472 -313.22544 -313.22544 -0.0013203885 -0.0014498707 -0.0013585956 -0.0011526991 -313.22544 0 Loop time of 7.87509 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.22522293 -313.225441747 -313.225441747 Force two-norm initial, final = 0.561341 2.83938e-06 Force max component initial, final = 0.394058 1.75794e-06 Final line search alpha, max atom move = 1 1.75794e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.992 | 6.992 | 6.992 | 0.0 | 88.79 Neigh | 0.277 | 0.277 | 0.277 | 0.0 | 3.52 Comm | 0.17351 | 0.17351 | 0.17351 | 0.0 | 2.20 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.02132 | 0.02132 | 0.02132 | 0.0 | 0.27 Other | | 0.4111 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643472 -313.1962 -313.1962 35.541888 277.31602 -341.99374 171.30339 -313.1962 0 1643500 -313.19656 -313.19656 -4.4869667 1.438118 -20.909878 6.0108601 -313.19656 0 1643600 -313.19659 -313.19659 -2.1960484 -0.28463898 -0.65512544 -5.6483807 -313.19659 0 1643700 -313.19659 -313.19659 -1.0939062 1.0404227 0.13075307 -4.4528944 -313.19659 0 1643800 -313.19659 -313.19659 -0.15758642 0.3855922 0.12576357 -0.98411505 -313.19659 0 1643900 -313.19659 -313.19659 -0.00060802354 -0.0003915986 -0.00092108187 -0.00051139016 -313.19659 0 1644000 -313.19659 -313.19659 -0.00014467296 -0.00016823382 6.4013685e-05 -0.00032979874 -313.19659 0 1644100 -313.19659 -313.19659 -9.1018215e-07 -6.6519815e-06 -2.5951981e-06 6.5166331e-06 -313.19659 0 1644107 -313.19659 -313.19659 2.5017496e-06 -6.6657986e-06 1.259135e-05 1.579697e-06 -313.19659 0 Loop time of 10.7531 on 1 procs for 635 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 = -313.196198951 -313.196593087 -313.196593087 Force two-norm initial, final = 0.576865 1.78229e-08 Force max component initial, final = 0.414792 1.52775e-08 Final line search alpha, max atom move = 1 1.52775e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7742 | 9.7742 | 9.7742 | 0.0 | 90.90 Neigh | 0.29901 | 0.29901 | 0.29901 | 0.0 | 2.78 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 1.43 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.01 Other | | 0.5242 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 54 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 : 1644107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644107 -313.13864 -313.13864 151.45808 271.21959 -272.64185 455.7965 -313.13864 0 1644200 -313.14006 -313.14006 2.2949936 1.5515213 1.9020686 3.4313909 -313.14006 0 1644300 -313.14007 -313.14007 0.40518073 0.69969435 0.63655495 -0.12070712 -313.14007 0 1644400 -313.14007 -313.14007 0.40759438 0.28258284 0.73581998 0.20438032 -313.14007 0 1644500 -313.14007 -313.14007 -0.085180564 -0.11600925 -0.059157616 -0.080374821 -313.14007 0 1644600 -313.14007 -313.14007 -0.00045316201 -0.00062794223 -0.000616476 -0.0001150678 -313.14007 0 1644700 -313.14007 -313.14007 -2.5752075e-05 1.2213086e-07 -6.3377252e-06 -7.104063e-05 -313.14007 0 1644800 -313.14007 -313.14007 3.6030319e-09 -1.0300466e-07 -7.6151372e-08 1.8996512e-07 -313.14007 0 1644900 -313.14007 -313.14007 -2.0565415e-10 -4.5877787e-09 -8.1262371e-09 1.2097053e-08 -313.14007 0 1644956 -313.14007 -313.14007 3.0912557e-09 3.6688133e-09 1.843865e-09 3.7610888e-09 -313.14007 0 Loop time of 14.2807 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.138644471 -313.140069127 -313.140069127 Force two-norm initial, final = 0.736111 8.32886e-12 Force max component initial, final = 0.552845 4.56152e-12 Final line search alpha, max atom move = 1 4.56152e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.941 | 12.941 | 12.941 | 0.0 | 90.62 Neigh | 0.21557 | 0.21557 | 0.21557 | 0.0 | 1.51 Comm | 0.29966 | 0.29966 | 0.29966 | 0.0 | 2.10 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.01 Other | | 0.8219 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 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 : 1644956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644956 -313.05457 -313.05457 117.57863 114.76985 -286.13308 524.0991 -313.05457 0 1645000 -313.05683 -313.05683 2.3383056 4.2722295 10.14497 -7.4022831 -313.05683 0 1645100 -313.0569 -313.0569 0.53642945 2.5687554 4.6392195 -5.5986866 -313.0569 0 1645200 -313.0569 -313.0569 0.092294078 0.26738334 0.26198472 -0.25248583 -313.0569 0 1645300 -313.0569 -313.0569 0.03246469 0.029643813 0.026380754 0.041369504 -313.0569 0 1645353 -313.0569 -313.0569 0.022321805 -0.014449238 0.010212827 0.071201826 -313.0569 0 Loop time of 6.87597 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.054573821 -313.056899229 -313.056899229 Force two-norm initial, final = 0.762175 9.15354e-05 Force max component initial, final = 0.635818 8.63644e-05 Final line search alpha, max atom move = 1 8.63644e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0639 | 6.0639 | 6.0639 | 0.0 | 88.19 Neigh | 0.30036 | 0.30036 | 0.30036 | 0.0 | 4.37 Comm | 0.14229 | 0.14229 | 0.14229 | 0.0 | 2.07 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.01 Other | | 0.3684 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25245 ave 25245 max 25245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25245 Ave neighs/atom = 217.629 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 : 1645353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645353 -312.94631 -312.94631 162.59927 27.52663 -251.06933 711.34051 -312.94631 0 1645400 -312.95014 -312.95014 -34.436172 -94.099519 18.453176 -27.662173 -312.95014 0 1645500 -312.95038 -312.95038 -3.8903618 -3.7728643 0.38185146 -8.2800726 -312.95038 0 1645600 -312.95039 -312.95039 0.4639368 -0.72432624 1.1112801 1.0048565 -312.95039 0 1645700 -312.95039 -312.95039 -0.029837175 -0.014355501 -0.0249672 -0.050188823 -312.95039 0 1645800 -312.95039 -312.95039 0.0010340673 0.001496018 0.00061227819 0.00099390588 -312.95039 0 1645900 -312.95039 -312.95039 3.0791464e-06 -4.2174105e-05 -1.5087925e-05 6.6499469e-05 -312.95039 0 1646000 -312.95039 -312.95039 2.4473824e-06 5.9747099e-07 6.4411384e-06 3.0353785e-07 -312.95039 0 1646091 -312.95039 -312.95039 2.5172574e-08 -2.8876771e-09 4.634426e-08 3.206114e-08 -312.95039 0 Loop time of 12.6011 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.946311748 -312.950387595 -312.950387595 Force two-norm initial, final = 0.949214 9.22904e-11 Force max component initial, final = 0.863109 5.6257e-11 Final line search alpha, max atom move = 1 5.6257e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.157 | 11.157 | 11.157 | 0.0 | 88.54 Neigh | 0.44657 | 0.44657 | 0.44657 | 0.0 | 3.54 Comm | 0.18995 | 0.18995 | 0.18995 | 0.0 | 1.51 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.022 | 0.022 | 0.022 | 0.0 | 0.17 Other | | 0.7851 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 Neighbor list builds = 83 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 : 1646091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646091 -312.82204 -312.82204 184.75225 -68.885446 -212.26366 835.40586 -312.82204 0 1646100 -312.82606 -312.82606 -22.487745 -18.450768 -18.244542 -30.767923 -312.82606 0 1646200 -312.82739 -312.82739 -4.1357072 -13.091156 -3.7038994 4.3879334 -312.82739 0 1646300 -312.8274 -312.8274 0.034098996 -0.95888363 -0.71026494 1.7714456 -312.8274 0 1646400 -312.8274 -312.8274 -0.13296543 -0.16614733 0.17218117 -0.40493013 -312.8274 0 1646500 -312.8274 -312.8274 0.0016702492 -0.0024104222 -0.00596147 0.01338264 -312.8274 0 1646600 -312.8274 -312.8274 0.0017046932 0.0022387155 0.001503216 0.001372148 -312.8274 0 1646700 -312.8274 -312.8274 -2.7459367e-06 1.0584165e-05 4.2330912e-07 -1.9245285e-05 -312.8274 0 1646800 -312.8274 -312.8274 -6.9239252e-08 7.6581714e-08 1.430979e-07 -4.2739737e-07 -312.8274 0 1646830 -312.8274 -312.8274 -8.6096821e-07 -6.0482423e-07 -9.5444309e-07 -1.0236373e-06 -312.8274 0 Loop time of 12.5958 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.822041712 -312.827399208 -312.827399208 Force two-norm initial, final = 1.08914 1.85542e-09 Force max component initial, final = 1.01391 1.2421e-09 Final line search alpha, max atom move = 1 1.2421e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 89.59 Neigh | 0.40728 | 0.40728 | 0.40728 | 0.0 | 3.23 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 0.96 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.18 Other | | 0.761 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25225 ave 25225 max 25225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25225 Ave neighs/atom = 217.457 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 : 1646830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646830 -312.6881 -312.6881 172.63506 -186.92367 -184.59493 889.4238 -312.6881 0 1646900 -312.69391 -312.69391 14.134936 -6.042099 33.301334 15.145572 -312.69391 0 1647000 -312.69399 -312.69399 -2.1593822 -1.2890333 -0.74620375 -4.4429097 -312.69399 0 1647100 -312.69399 -312.69399 0.22336892 0.098244578 -1.600247 2.1721092 -312.69399 0 1647200 -312.69399 -312.69399 0.94879665 1.024509 1.128244 0.6936369 -312.69399 0 1647300 -312.69399 -312.69399 0.0060328645 0.011910548 0.0047483635 0.0014396816 -312.69399 0 1647400 -312.69399 -312.69399 0.0001046132 0.00025708259 -0.00041393995 0.00047069697 -312.69399 0 1647500 -312.69399 -312.69399 -2.0783718e-06 -1.4380539e-06 -2.1750256e-06 -2.622036e-06 -312.69399 0 1647600 -312.69399 -312.69399 2.9331187e-08 1.5978529e-08 -5.5361522e-08 1.2737655e-07 -312.69399 0 1647700 -312.69399 -312.69399 9.8100787e-08 1.3487092e-07 1.2317948e-07 3.6251959e-08 -312.69399 0 1647800 -312.69399 -312.69399 4.0626823e-09 1.1441812e-08 1.3112842e-09 -5.6504901e-10 -312.69399 0 1647807 -312.69399 -312.69399 5.8571156e-09 5.7787082e-09 4.3859657e-09 7.4066728e-09 -312.69399 0 Loop time of 16.4787 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.688103768 -312.693992399 -312.693992399 Force two-norm initial, final = 1.16924 1.27436e-11 Force max component initial, final = 1.07979 8.98965e-12 Final line search alpha, max atom move = 1 8.98965e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 89.55 Neigh | 0.4099 | 0.4099 | 0.4099 | 0.0 | 2.49 Comm | 0.32769 | 0.32769 | 0.32769 | 0.0 | 1.99 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.042915 | 0.042915 | 0.042915 | 0.0 | 0.26 Other | | 0.9417 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 69 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 : 1647807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647807 -312.54954 -312.54954 195.17647 -239.71066 -113.35786 938.59792 -312.54954 0 1647900 -312.55581 -312.55581 6.7184018 11.15128 12.171844 -3.1679184 -312.55581 0 1648000 -312.55584 -312.55584 1.1302733 2.1626065 0.97446598 0.25374753 -312.55584 0 1648100 -312.55584 -312.55584 0.25717241 0.0089948936 0.40381736 0.35870497 -312.55584 0 1648200 -312.55584 -312.55584 0.01135826 0.004282816 -0.078259365 0.10805133 -312.55584 0 1648300 -312.55584 -312.55584 0.036160745 -0.0015407527 0.071014496 0.039008492 -312.55584 0 1648400 -312.55584 -312.55584 0.010932265 0.010312645 0.010060218 0.012423931 -312.55584 0 1648481 -312.55584 -312.55584 -0.0072318499 -0.0096967113 -0.029010015 0.017011176 -312.55584 0 Loop time of 11.4894 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.54953619 -312.555842701 -312.555842701 Force two-norm initial, final = 1.22903 4.49438e-05 Force max component initial, final = 1.13979 3.52382e-05 Final line search alpha, max atom move = 1 3.52382e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.158 | 10.158 | 10.158 | 0.0 | 88.41 Neigh | 0.35774 | 0.35774 | 0.35774 | 0.0 | 3.11 Comm | 0.25085 | 0.25085 | 0.25085 | 0.0 | 2.18 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.01 Other | | 0.7215 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 74 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 : 1648481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648481 -312.41334 -312.41334 195.25703 -271.14305 -82.202076 939.11622 -312.41334 0 1648500 -312.41869 -312.41869 -17.391775 -32.540898 -22.446968 2.8125415 -312.41869 0 1648600 -312.41943 -312.41943 -1.4526915 -4.0255949 -2.8393882 2.5069087 -312.41943 0 1648700 -312.41944 -312.41944 -0.092872876 -1.2957552 0.1806803 0.83645632 -312.41944 0 1648800 -312.41945 -312.41945 -0.1779304 -0.18247092 -0.11776665 -0.23355363 -312.41945 0 1648900 -312.41945 -312.41945 0.0034637868 0.024150369 0.026051048 -0.039810057 -312.41945 0 1649000 -312.41945 -312.41945 0.083861881 0.087824085 0.093436076 0.070325482 -312.41945 0 1649100 -312.41945 -312.41945 3.0750844e-05 4.1881767e-06 -0.00071520454 0.00080326889 -312.41945 0 1649200 -312.41945 -312.41945 0.0015355312 0.0014224682 0.0013809744 0.0018031511 -312.41945 0 1649300 -312.41945 -312.41945 8.4516674e-08 1.0317094e-07 6.9751405e-08 8.0627673e-08 -312.41945 0 1649400 -312.41945 -312.41945 2.0176003e-08 5.1241874e-08 -1.3587245e-08 2.287338e-08 -312.41945 0 1649411 -312.41945 -312.41945 -1.1082396e-08 -1.6044892e-08 -3.0621564e-09 -1.4140139e-08 -312.41945 0 Loop time of 15.7676 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.413342429 -312.419445343 -312.419445343 Force two-norm initial, final = 1.23481 2.96406e-11 Force max component initial, final = 1.14076 1.9501e-11 Final line search alpha, max atom move = 1 1.9501e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.187 | 14.187 | 14.187 | 0.0 | 89.97 Neigh | 0.5469 | 0.5469 | 0.5469 | 0.0 | 3.47 Comm | 0.1761 | 0.1761 | 0.1761 | 0.0 | 1.12 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 0.01 Other | | 0.8554 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1649411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649411 -312.28443 -312.28443 174.9654 -282.53027 -88.843735 896.2702 -312.28443 0 1649500 -312.28977 -312.28977 -27.494947 -46.210202 -9.1288072 -27.145831 -312.28977 0 1649600 -312.28982 -312.28982 0.51213338 3.911348 -0.80524522 -1.5697027 -312.28982 0 1649700 -312.28982 -312.28982 0.18465371 0.57351305 0.079702611 -0.099254531 -312.28982 0 1649800 -312.28982 -312.28982 -0.0014035168 -0.0026601101 -0.0011789046 -0.00037153559 -312.28982 0 1649900 -312.28982 -312.28982 1.8081788e-06 -5.6513159e-06 -1.6686359e-05 2.7762211e-05 -312.28982 0 1650000 -312.28982 -312.28982 -1.577648e-09 -6.9400368e-09 -3.2385313e-08 3.4592405e-08 -312.28982 0 1650056 -312.28982 -312.28982 2.7122878e-10 1.126026e-08 1.4410533e-08 -2.4857107e-08 -312.28982 0 Loop time of 10.9551 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.284426057 -312.289820722 -312.289820722 Force two-norm initial, final = 1.18688 4.28403e-11 Force max component initial, final = 1.08905 3.01982e-11 Final line search alpha, max atom move = 1 3.01982e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8894 | 9.8894 | 9.8894 | 0.0 | 90.27 Neigh | 0.28877 | 0.28877 | 0.28877 | 0.0 | 2.64 Comm | 0.21654 | 0.21654 | 0.21654 | 0.0 | 1.98 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.01 Other | | 0.5587 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650056 -312.1673 -312.1673 201.07306 -221.03004 -65.507676 889.7569 -312.1673 0 1650100 -312.17218 -312.17218 -1.6885654 21.543508 6.6367035 -33.245908 -312.17218 0 1650200 -312.17245 -312.17245 2.7918122 2.5627825 4.7622541 1.0504001 -312.17245 0 1650300 -312.17246 -312.17246 0.45259189 -0.95960711 2.9440281 -0.62664527 -312.17246 0 1650400 -312.17246 -312.17246 -0.25229885 -0.93877385 0.471192 -0.28931469 -312.17246 0 1650500 -312.17246 -312.17246 -0.166284 -0.079430534 -0.2174863 -0.20193517 -312.17246 0 1650600 -312.17246 -312.17246 -0.21531406 -0.077825319 -0.44909806 -0.11901879 -312.17246 0 1650700 -312.17246 -312.17246 -0.12384004 -0.24114073 -0.077047907 -0.053331472 -312.17246 0 1650800 -312.17246 -312.17246 -0.069870178 0.081269295 -0.2816304 -0.0092494317 -312.17246 0 1650900 -312.17246 -312.17246 0.00036799525 0.00036976106 0.00020148592 0.00053273876 -312.17246 0 1651000 -312.17246 -312.17246 7.5624266e-06 1.8102662e-05 -1.5055973e-05 1.9640591e-05 -312.17246 0 1651100 -312.17246 -312.17246 1.5839827e-07 9.2202028e-07 -1.7539108e-06 1.3070853e-06 -312.17246 0 1651200 -312.17246 -312.17246 8.3123176e-09 -7.4351239e-10 1.8810888e-08 6.8695775e-09 -312.17246 0 1651300 -312.17246 -312.17246 -6.3192714e-09 -5.7165439e-09 1.0098615e-09 -1.4251132e-08 -312.17246 0 1651361 -312.17246 -312.17246 -1.0737758e-09 -1.4074739e-09 -2.1844487e-09 3.7059506e-10 -312.17246 0 Loop time of 21.8446 on 1 procs for 1305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.167304025 -312.172456643 -312.172456643 Force two-norm initial, final = 1.15175 4.02822e-12 Force max component initial, final = 1.08145 2.65594e-12 Final line search alpha, max atom move = 1 2.65594e-12 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.746 | 19.746 | 19.746 | 0.0 | 90.39 Neigh | 0.45418 | 0.45418 | 0.45418 | 0.0 | 2.08 Comm | 0.42637 | 0.42637 | 0.42637 | 0.0 | 1.95 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.019173 | 0.019173 | 0.019173 | 0.0 | 0.09 Other | | 1.199 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 1651361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651361 -312.06731 -312.06731 192.67711 -194.20656 -14.216398 786.45429 -312.06731 0 1651400 -312.07087 -312.07087 -38.21149 -57.196346 -19.967331 -37.470792 -312.07087 0 1651500 -312.07113 -312.07113 3.3332684 -3.1313245 3.5695159 9.5616139 -312.07113 0 1651600 -312.07114 -312.07114 0.0024209576 0.73042405 -0.28933144 -0.43382973 -312.07114 0 1651700 -312.07114 -312.07114 -0.54985619 -0.93305177 -0.45755707 -0.25895973 -312.07114 0 1651800 -312.07114 -312.07114 -0.47501829 -0.82751974 -0.56023734 -0.037297799 -312.07114 0 1651898 -312.07114 -312.07114 0.0118795 -0.0084129657 0.013375194 0.030676272 -312.07114 0 Loop time of 9.18988 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.067305185 -312.071142209 -312.071142209 Force two-norm initial, final = 1.01505 5.00725e-05 Force max component initial, final = 0.956264 3.72969e-05 Final line search alpha, max atom move = 1 3.72969e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2018 | 8.2018 | 8.2018 | 0.0 | 89.25 Neigh | 0.38683 | 0.38683 | 0.38683 | 0.0 | 4.21 Comm | 0.091384 | 0.091384 | 0.091384 | 0.0 | 0.99 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.01 Other | | 0.5085 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 1651898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651898 -311.98515 -311.98515 141.37659 -184.6731 10.28476 598.51811 -311.98515 0 1651900 -311.98536 -311.98536 72.02987 137.45423 107.00663 -28.371253 -311.98536 0 1652000 -311.98747 -311.98747 -4.1116075 -9.5950915 -5.7577687 3.0180377 -311.98747 0 1652100 -311.98748 -311.98748 0.21746291 1.2535109 -0.020989626 -0.58013259 -311.98748 0 1652200 -311.98748 -311.98748 -0.093749568 -0.027847746 -0.14066291 -0.11273805 -311.98748 0 1652300 -311.98748 -311.98748 -0.053516632 -0.066938597 -0.044829019 -0.048782278 -311.98748 0 1652400 -311.98748 -311.98748 -0.0001478186 -0.00011230203 -0.00016811584 -0.00016303795 -311.98748 0 Loop time of 8.53655 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.985147306 -311.987475742 -311.987475742 Force two-norm initial, final = 0.787821 3.16577e-07 Force max component initial, final = 0.728007 2.0452e-07 Final line search alpha, max atom move = 1 2.0452e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5305 | 7.5305 | 7.5305 | 0.0 | 88.21 Neigh | 0.32132 | 0.32132 | 0.32132 | 0.0 | 3.76 Comm | 0.22893 | 0.22893 | 0.22893 | 0.0 | 2.68 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.01 Other | | 0.4545 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652400 -311.92044 -311.92044 130.93735 -102.18552 20.942937 474.05464 -311.92044 0 1652500 -311.92186 -311.92186 1.3877375 -5.6465007 5.077396 4.7323172 -311.92186 0 1652600 -311.92188 -311.92188 0.21271623 0.21425102 -0.53273803 0.95663569 -311.92188 0 1652700 -311.92188 -311.92188 -0.029409124 -0.062499297 -0.053459665 0.02773159 -311.92188 0 1652800 -311.92188 -311.92188 -0.15274821 -0.36713716 -0.32961962 0.23851215 -311.92188 0 1652900 -311.92188 -311.92188 0.0512902 0.090036142 -0.024654914 0.088489374 -311.92188 0 1652936 -311.92188 -311.92188 0.020330882 0.033091932 0.029439201 -0.001538488 -311.92188 0 Loop time of 9.10995 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.920435434 -311.921875796 -311.921875796 Force two-norm initial, final = 0.61103 6.45413e-05 Force max component initial, final = 0.576755 4.02727e-05 Final line search alpha, max atom move = 1 4.02727e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1436 | 8.1436 | 8.1436 | 0.0 | 89.39 Neigh | 0.27001 | 0.27001 | 0.27001 | 0.0 | 2.96 Comm | 0.16999 | 0.16999 | 0.16999 | 0.0 | 1.87 Output | 0.020557 | 0.020557 | 0.020557 | 0.0 | 0.23 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.01 Other | | 0.5045 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 1652936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652936 -311.87612 -311.87612 129.10689 -14.034475 33.799666 367.55547 -311.87612 0 1653000 -311.8769 -311.8769 -0.80229121 3.2334691 -0.65596252 -4.9843803 -311.8769 0 1653100 -311.87691 -311.87691 -1.7307789 -1.7097513 -2.2327753 -1.2498101 -311.87691 0 1653200 -311.87691 -311.87691 0.15110854 0.12846402 0.06181049 0.26305111 -311.87691 0 1653300 -311.87691 -311.87691 0.0026255525 0.0029973225 0.0039462751 0.00093305992 -311.87691 0 1653400 -311.87691 -311.87691 1.1457216e-06 7.416715e-06 2.3222736e-06 -6.3018238e-06 -311.87691 0 1653422 -311.87691 -311.87691 3.2804672e-05 4.4663925e-05 3.8418235e-05 1.5331855e-05 -311.87691 0 Loop time of 8.25354 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.87612143 -311.876913132 -311.876913132 Force two-norm initial, final = 0.463353 7.5734e-08 Force max component initial, final = 0.447282 5.43635e-08 Final line search alpha, max atom move = 1 5.43635e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.407 | 7.407 | 7.407 | 0.0 | 89.74 Neigh | 0.25029 | 0.25029 | 0.25029 | 0.0 | 3.03 Comm | 0.1428 | 0.1428 | 0.1428 | 0.0 | 1.73 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.01 Other | | 0.4521 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653422 -311.85164 -311.85164 61.883457 -84.179741 60.783131 209.04698 -311.85164 0 1653500 -311.8519 -311.8519 3.5349936 2.2945269 1.9439468 6.3665071 -311.8519 0 1653600 -311.85191 -311.85191 0.59928475 1.4317453 1.6244863 -1.2583774 -311.85191 0 1653700 -311.85191 -311.85191 -2.7094546 -3.2794513 -2.441321 -2.4075914 -311.85191 0 1653800 -311.85191 -311.85191 -0.07373251 -0.063920335 -0.031001063 -0.12627613 -311.85191 0 1653900 -311.85191 -311.85191 0.01308215 0.015199967 0.018215083 0.0058314013 -311.85191 0 1653946 -311.85191 -311.85191 -0.0095177712 -0.0090152746 -0.016376331 -0.0031617079 -311.85191 0 Loop time of 8.74493 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.851641102 -311.851907033 -311.851907033 Force two-norm initial, final = 0.290652 2.32385e-05 Force max component initial, final = 0.254444 1.99332e-05 Final line search alpha, max atom move = 1 1.99332e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8974 | 7.8974 | 7.8974 | 0.0 | 90.31 Neigh | 0.10342 | 0.10342 | 0.10342 | 0.0 | 1.18 Comm | 0.18765 | 0.18765 | 0.18765 | 0.0 | 2.15 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.20 Other | | 0.5387 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 1653946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653946 -311.84848 -311.84848 4.830732 -52.679274 43.587267 23.584203 -311.84848 0 1654000 -311.84851 -311.84851 -1.0739554 -0.91607999 -1.2937236 -1.0120626 -311.84851 0 1654100 -311.84851 -311.84851 -0.14829621 -0.95830166 0.81162525 -0.29821222 -311.84851 0 1654200 -311.84851 -311.84851 -0.026113772 -0.01198094 0.017197865 -0.083558241 -311.84851 0 1654300 -311.84851 -311.84851 -4.6031859e-05 -0.00045509932 -5.0726691e-05 0.00036773043 -311.84851 0 1654320 -311.84851 -311.84851 0.015709322 0.01620066 0.016535264 0.014392042 -311.84851 0 Loop time of 6.22591 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.848478739 -311.848514886 -311.848514886 Force two-norm initial, final = 0.0894314 3.32905e-05 Force max component initial, final = 0.0641257 2.01283e-05 Final line search alpha, max atom move = 1 2.01283e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6212 | 5.6212 | 5.6212 | 0.0 | 90.29 Neigh | 0.11263 | 0.11263 | 0.11263 | 0.0 | 1.81 Comm | 0.19559 | 0.19559 | 0.19559 | 0.0 | 3.14 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.01 Other | | 0.2955 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 1654320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654320 -311.86699 -311.86699 -52.649978 -21.135374 24.726352 -161.54091 -311.86699 0 1654400 -311.86712 -311.86712 -1.3978563 -5.8371933 3.5475549 -1.9039306 -311.86712 0 1654500 -311.86713 -311.86713 -0.046340978 -0.3984537 -0.98954813 1.2489789 -311.86713 0 1654600 -311.86713 -311.86713 0.10645927 -0.010581908 -0.045596925 0.37555664 -311.86713 0 1654700 -311.86713 -311.86713 -0.039960834 -0.017486515 0.016629691 -0.11902568 -311.86713 0 1654782 -311.86713 -311.86713 0.00018006555 0.00015557145 0.00016950052 0.00021512469 -311.86713 0 Loop time of 7.79852 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.866986162 -311.867128089 -311.867128089 Force two-norm initial, final = 0.205572 1.03937e-06 Force max component initial, final = 0.196651 2.61878e-07 Final line search alpha, max atom move = 1 2.61878e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0238 | 7.0238 | 7.0238 | 0.0 | 90.07 Neigh | 0.19701 | 0.19701 | 0.19701 | 0.0 | 2.53 Comm | 0.20585 | 0.20585 | 0.20585 | 0.0 | 2.64 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.27 Other | | 0.3504 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654782 -311.90552 -311.90552 -52.491461 35.581777 53.743798 -246.79996 -311.90552 0 1654800 -311.9059 -311.9059 -0.92652394 9.5596888 7.8179869 -20.157247 -311.9059 0 1654900 -311.90596 -311.90596 -5.0433118 -2.2153224 -10.741264 -2.173349 -311.90596 0 1655000 -311.90597 -311.90597 -0.19656704 1.3477402 1.7811372 -3.7185785 -311.90597 0 1655100 -311.90597 -311.90597 0.15524205 0.35995868 0.51027242 -0.40450495 -311.90597 0 1655200 -311.90597 -311.90597 -0.076433738 -0.17150577 -0.15597019 0.098174743 -311.90597 0 1655287 -311.90597 -311.90597 0.00054356196 -0.00092997154 -0.0010020692 0.0035627266 -311.90597 0 Loop time of 8.79793 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.905522209 -311.905967363 -311.905967363 Force two-norm initial, final = 0.322815 5.58302e-06 Force max component initial, final = 0.300414 4.33679e-06 Final line search alpha, max atom move = 1 4.33679e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6712 | 7.6712 | 7.6712 | 0.0 | 87.19 Neigh | 0.49137 | 0.49137 | 0.49137 | 0.0 | 5.59 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 1.30 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.017468 | 0.017468 | 0.017468 | 0.0 | 0.20 Other | | 0.5037 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 1655287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655287 -311.96445 -311.96445 -93.482603 64.044617 40.7448 -385.23723 -311.96445 0 1655300 -311.96528 -311.96528 -35.948916 -52.423629 -25.981118 -29.442 -311.96528 0 1655400 -311.96553 -311.96553 1.2603018 2.2510608 5.4628552 -3.9330107 -311.96553 0 1655500 -311.96554 -311.96554 0.30662031 0.26756093 1.030503 -0.37820295 -311.96554 0 1655600 -311.96554 -311.96554 -1.0553229 -0.61300875 -1.0781487 -1.4748113 -311.96554 0 1655700 -311.96554 -311.96554 0.64079675 0.57372734 0.85332511 0.49533781 -311.96554 0 1655800 -311.96554 -311.96554 0.0097510858 0.020292029 0.0084121273 0.00054910053 -311.96554 0 1655900 -311.96554 -311.96554 8.1339302e-05 0.00013470438 0.00010109708 8.2164453e-06 -311.96554 0 1656000 -311.96554 -311.96554 -7.0092755e-07 6.5301741e-05 5.7025688e-06 -7.3107093e-05 -311.96554 0 1656073 -311.96554 -311.96554 1.0147248e-08 1.7293036e-09 -2.8015338e-08 5.6727779e-08 -311.96554 0 Loop time of 13.3004 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -311.964448823 -311.965538108 -311.965538108 Force two-norm initial, final = 0.496397 1.03913e-10 Force max component initial, final = 0.468879 6.90447e-11 Final line search alpha, max atom move = 1 6.90447e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.805 | 11.805 | 11.805 | 0.0 | 88.75 Neigh | 0.46558 | 0.46558 | 0.46558 | 0.0 | 3.50 Comm | 0.2325 | 0.2325 | 0.2325 | 0.0 | 1.75 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.01 Other | | 0.7957 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1656073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656073 -312.0423 -312.0423 -117.68821 170.74801 8.4862211 -532.29886 -312.0423 0 1656100 -312.04397 -312.04397 -38.849734 -72.006646 -13.246354 -31.296202 -312.04397 0 1656200 -312.04422 -312.04422 4.2045882 -3.9604069 15.773924 0.80024749 -312.04422 0 1656300 -312.04423 -312.04423 -0.068712945 1.3610477 -0.48467481 -1.0825118 -312.04423 0 1656400 -312.04424 -312.04424 0.92221838 0.7137395 -0.5337813 2.5866969 -312.04424 0 1656500 -312.04424 -312.04424 -0.10242491 -0.37007681 0.18637225 -0.12357018 -312.04424 0 1656600 -312.04424 -312.04424 0.02377409 0.2704114 -0.074379112 -0.12471002 -312.04424 0 1656700 -312.04424 -312.04424 0.033504205 -0.0064388386 -0.013980163 0.12093162 -312.04424 0 1656800 -312.04424 -312.04424 0.019782032 0.025407322 0.015607582 0.018331192 -312.04424 0 1656900 -312.04424 -312.04424 7.5741446e-06 0.00013430055 3.5194561e-05 -0.00014677268 -312.04424 0 1656914 -312.04424 -312.04424 3.618059e-05 -0.00015120635 0.00010053601 0.00015921211 -312.04424 0 Loop time of 14.2007 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.042301951 -312.0442354 -312.0442354 Force two-norm initial, final = 0.702634 3.01062e-07 Force max component initial, final = 0.64775 1.93756e-07 Final line search alpha, max atom move = 1 1.93756e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.548 | 12.548 | 12.548 | 0.0 | 88.36 Neigh | 0.49202 | 0.49202 | 0.49202 | 0.0 | 3.46 Comm | 0.31778 | 0.31778 | 0.31778 | 0.0 | 2.24 Output | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.15 Modify | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 0.01 Other | | 0.8204 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 1656914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656914 -312.13717 -312.13717 -138.16791 206.52505 20.053037 -641.08182 -312.13717 0 1657000 -312.13998 -312.13998 -6.4664542 19.645809 2.8654006 -41.910572 -312.13998 0 1657100 -312.14004 -312.14004 -0.47271786 -0.32426846 -0.77900218 -0.31488293 -312.14004 0 1657200 -312.14004 -312.14004 -0.24677023 -0.38073487 0.13257796 -0.49215379 -312.14004 0 1657253 -312.14004 -312.14004 -0.034090508 -0.0098530821 -0.10958685 0.017168412 -312.14004 0 Loop time of 5.95956 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.137169482 -312.140038141 -312.140038141 Force two-norm initial, final = 0.847045 0.000141625 Force max component initial, final = 0.779962 0.000133303 Final line search alpha, max atom move = 1 0.000133303 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1991 | 5.1991 | 5.1991 | 0.0 | 87.24 Neigh | 0.26476 | 0.26476 | 0.26476 | 0.0 | 4.44 Comm | 0.15254 | 0.15254 | 0.15254 | 0.0 | 2.56 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.016973 | 0.016973 | 0.016973 | 0.0 | 0.28 Other | | 0.3261 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 1657253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657253 -312.24683 -312.24683 -168.43377 240.73021 -9.7476317 -736.2839 -312.24683 0 1657300 -312.25046 -312.25046 1.8489482 49.084853 -61.661198 18.123189 -312.25046 0 1657400 -312.25072 -312.25072 1.9875158 -0.2219058 1.002386 5.1820671 -312.25072 0 1657500 -312.25073 -312.25073 -0.75973666 -0.78347631 -0.36603161 -1.1297021 -312.25073 0 1657600 -312.25073 -312.25073 0.034716071 -0.055559887 0.08519574 0.074512359 -312.25073 0 1657700 -312.25073 -312.25073 -0.0059728629 0.001483722 -0.011908945 -0.0074933654 -312.25073 0 1657800 -312.25073 -312.25073 -0.00026783768 -0.00026250378 0.00047753442 -0.0010185437 -312.25073 0 1657900 -312.25073 -312.25073 -1.0368252e-05 -5.3830861e-06 -1.1702215e-05 -1.4019455e-05 -312.25073 0 1658000 -312.25073 -312.25073 -1.8708365e-07 -3.9065834e-07 1.5139012e-07 -3.2198273e-07 -312.25073 0 1658100 -312.25073 -312.25073 1.3581308e-09 -1.1110445e-08 -5.6879591e-09 2.0872796e-08 -312.25073 0 1658175 -312.25073 -312.25073 -1.7321006e-09 -2.7949878e-09 -6.3413091e-09 3.9399951e-09 -312.25073 0 Loop time of 15.6353 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.246832572 -312.250728742 -312.250728742 Force two-norm initial, final = 0.974157 1.08428e-11 Force max component initial, final = 0.895565 7.71166e-12 Final line search alpha, max atom move = 1 7.71166e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.921 | 13.921 | 13.921 | 0.0 | 89.03 Neigh | 0.57742 | 0.57742 | 0.57742 | 0.0 | 3.69 Comm | 0.22941 | 0.22941 | 0.22941 | 0.0 | 1.47 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0021746 | 0.0021746 | 0.0021746 | 0.0 | 0.01 Other | | 0.9051 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 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 : 1658175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658175 -312.36858 -312.36858 -154.17189 257.37177 76.482761 -796.37021 -312.36858 0 1658200 -312.37261 -312.37261 156.29784 234.5215 58.956195 175.41581 -312.37261 0 1658300 -312.37326 -312.37326 -7.4739425 -15.74593 -4.3294811 -2.3464167 -312.37326 0 1658400 -312.37327 -312.37327 -0.7636526 -1.3180307 1.0513842 -2.0243113 -312.37327 0 1658500 -312.37327 -312.37327 -1.0772868 -1.9021096 -0.62319357 -0.70655725 -312.37327 0 1658600 -312.37327 -312.37327 -0.033596063 -0.051549224 -0.050692958 0.0014539928 -312.37327 0 1658700 -312.37327 -312.37327 0.0027004477 0.0037340285 0.0046953296 -0.00032801497 -312.37327 0 1658800 -312.37327 -312.37327 -0.00013432411 -0.00021879847 -0.00033749359 0.00015331973 -312.37327 0 1658900 -312.37327 -312.37327 1.7945941e-06 0.00015829133 0.00010640668 -0.00025931422 -312.37327 0 1659000 -312.37327 -312.37327 -1.1354028e-08 1.5110856e-08 -1.2622242e-08 -3.6550698e-08 -312.37327 0 1659100 -312.37327 -312.37327 6.1461036e-09 9.7711427e-09 2.0612137e-08 -1.1944969e-08 -312.37327 0 1659106 -312.37327 -312.37327 -7.3989508e-10 1.3110941e-09 1.0167193e-09 -4.5474987e-09 -312.37327 0 Loop time of 15.8556 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.368581531 -312.37327201 -312.37327201 Force two-norm initial, final = 1.05701 9.18718e-12 Force max component initial, final = 0.968363 5.53058e-12 Final line search alpha, max atom move = 1 5.53058e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.122 | 14.122 | 14.122 | 0.0 | 89.07 Neigh | 0.56737 | 0.56737 | 0.56737 | 0.0 | 3.58 Comm | 0.30059 | 0.30059 | 0.30059 | 0.0 | 1.90 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.063447 | 0.063447 | 0.063447 | 0.0 | 0.40 Other | | 0.8013 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 1659106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659106 -312.49838 -312.49838 -161.39551 252.58223 100.48039 -837.24914 -312.49838 0 1659200 -312.50394 -312.50394 22.293964 11.171299 13.447863 42.26273 -312.50394 0 1659300 -312.5041 -312.5041 0.22079805 -6.217472 6.7375733 0.14229289 -312.5041 0 1659400 -312.50411 -312.50411 -0.21764589 -2.3347629 1.9406894 -0.2588642 -312.50411 0 1659500 -312.50411 -312.50411 -0.33094935 0.13506247 -0.87263811 -0.25527242 -312.50411 0 1659600 -312.50411 -312.50411 -0.25670673 -0.24401894 -0.67893318 0.15283194 -312.50411 0 1659700 -312.50411 -312.50411 0.18937737 0.1695868 0.064788559 0.33375676 -312.50411 0 1659800 -312.50411 -312.50411 0.0014877763 0.0016627568 0.0018566777 0.00094389438 -312.50411 0 1659900 -312.50411 -312.50411 4.8477322e-06 9.6126613e-05 0.00012159762 -0.00020318103 -312.50411 0 1659991 -312.50411 -312.50411 2.7797878e-08 5.9162905e-07 -3.5453572e-07 -1.536997e-07 -312.50411 0 Loop time of 15.3572 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.498383469 -312.504110801 -312.504110801 Force two-norm initial, final = 1.10797 9.15545e-10 Force max component initial, final = 1.01779 7.18784e-10 Final line search alpha, max atom move = 1 7.18784e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.497 | 13.497 | 13.497 | 0.0 | 87.89 Neigh | 0.7415 | 0.7415 | 0.7415 | 0.0 | 4.83 Comm | 0.30089 | 0.30089 | 0.30089 | 0.0 | 1.96 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.13 Modify | 0.063229 | 0.063229 | 0.063229 | 0.0 | 0.41 Other | | 0.7341 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 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 : 1659991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659991 -312.63273 -312.63273 -203.97199 227.98993 83.617551 -923.52345 -312.63273 0 1660000 -312.63702 -312.63702 -250.75401 -236.79936 -406.78706 -108.67561 -312.63702 0 1660100 -312.63935 -312.63935 5.4529987 1.6804272 6.0533946 8.6251744 -312.63935 0 1660200 -312.63938 -312.63938 0.30518569 1.7365158 1.0494662 -1.870425 -312.63938 0 1660300 -312.63938 -312.63938 -0.057351221 0.081937803 -0.846617 0.59262554 -312.63938 0 1660400 -312.63938 -312.63938 0.19180694 0.3879688 0.090068335 0.097383693 -312.63938 0 1660500 -312.63938 -312.63938 0.21307985 0.11024329 0.012755956 0.51624032 -312.63938 0 1660600 -312.63938 -312.63938 0.00078326232 -0.018777762 0.0014432215 0.019684328 -312.63938 0 1660700 -312.63938 -312.63938 0.011334871 0.015341703 0.0080315958 0.010631315 -312.63938 0 1660800 -312.63938 -312.63938 -2.0941261e-06 -1.6609293e-05 -2.0273448e-05 3.0600363e-05 -312.63938 0 1660900 -312.63938 -312.63938 1.8208456e-08 -5.1693234e-08 1.0825551e-07 -1.9369075e-09 -312.63938 0 1660939 -312.63938 -312.63938 1.0371731e-09 -9.7984601e-09 1.0561535e-08 2.3484443e-09 -312.63938 0 Loop time of 16.0845 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.632732632 -312.639381088 -312.639381088 Force two-norm initial, final = 1.19876 2.51208e-11 Force max component initial, final = 1.12229 1.283e-11 Final line search alpha, max atom move = 1 1.283e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.524 | 14.524 | 14.524 | 0.0 | 90.30 Neigh | 0.40647 | 0.40647 | 0.40647 | 0.0 | 2.53 Comm | 0.28749 | 0.28749 | 0.28749 | 0.0 | 1.79 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0023766 | 0.0023766 | 0.0023766 | 0.0 | 0.01 Other | | 0.8634 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660939 -312.76732 -312.76732 -214.70016 182.02657 105.39272 -931.51977 -312.76732 0 1661000 -312.77331 -312.77331 -31.330054 9.439189 -54.425428 -49.003922 -312.77331 0 1661100 -312.77369 -312.77369 -26.734811 -37.64831 -11.854335 -30.701789 -312.77369 0 1661200 -312.77372 -312.77372 0.48130193 5.1522516 -1.3451605 -2.3631853 -312.77372 0 1661300 -312.77373 -312.77373 -0.051971408 4.0605372 -0.44832447 -3.7681269 -312.77373 0 1661400 -312.77373 -312.77373 -0.13734848 0.44260673 -1.7117741 0.8571219 -312.77373 0 1661500 -312.77373 -312.77373 0.15533441 -0.33520163 0.44401945 0.35718543 -312.77373 0 1661600 -312.77373 -312.77373 -0.18924956 -0.52522587 0.46300668 -0.5055295 -312.77373 0 1661700 -312.77373 -312.77373 0.3186105 0.38406744 0.21772767 0.3540364 -312.77373 0 1661800 -312.77373 -312.77373 -0.0071970669 0.023272376 -0.011052056 -0.03381152 -312.77373 0 1661900 -312.77373 -312.77373 -0.00025815478 -0.00018504262 -0.00067580425 8.6382525e-05 -312.77373 0 1661907 -312.77373 -312.77373 -0.00057960021 -0.00087380475 -0.00077838189 -8.6613987e-05 -312.77373 0 Loop time of 16.8525 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 = -312.76732168 -312.773729162 -312.773729162 Force two-norm initial, final = 1.19794 1.43073e-06 Force max component initial, final = 1.13152 1.06073e-06 Final line search alpha, max atom move = 1 1.06073e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.697 | 14.697 | 14.697 | 0.0 | 87.21 Neigh | 0.86996 | 0.86996 | 0.86996 | 0.0 | 5.16 Comm | 0.28165 | 0.28165 | 0.28165 | 0.0 | 1.67 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0022914 | 0.0022914 | 0.0022914 | 0.0 | 0.01 Other | | 1.001 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 1661907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661907 -312.89417 -312.89417 -149.33336 127.69956 195.76796 -771.46761 -312.89417 0 1662000 -312.89925 -312.89925 2.2461932 20.85644 3.6405728 -17.758433 -312.89925 0 1662100 -312.89926 -312.89926 0.66548142 -0.099439168 1.0972493 0.9986341 -312.89926 0 1662200 -312.89926 -312.89926 -1.0956109 -2.2760195 0.44331939 -1.4541328 -312.89926 0 1662300 -312.89927 -312.89927 0.24968488 0.056917675 0.45196196 0.240175 -312.89927 0 1662373 -312.89927 -312.89927 -0.056025957 -0.069823481 -0.06139175 -0.036862639 -312.89927 0 Loop time of 8.14232 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.894169623 -312.899265093 -312.899265093 Force two-norm initial, final = 1.01661 0.000132515 Force max component initial, final = 0.936733 8.47431e-05 Final line search alpha, max atom move = 1 8.47431e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0071 | 7.0071 | 7.0071 | 0.0 | 86.06 Neigh | 0.42935 | 0.42935 | 0.42935 | 0.0 | 5.27 Comm | 0.28029 | 0.28029 | 0.28029 | 0.0 | 3.44 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.01733 | 0.01733 | 0.01733 | 0.0 | 0.21 Other | | 0.4081 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 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 : 1662373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662373 -313.0052 -313.0052 -210.49101 14.788782 225.72569 -871.98751 -313.0052 0 1662400 -313.00963 -313.00963 -139.90179 -243.97489 -46.453246 -129.27723 -313.00963 0 1662500 -313.01041 -313.01041 0.94682306 1.6339489 3.8140723 -2.607552 -313.01041 0 1662600 -313.01043 -313.01043 -0.0039317927 -0.63901402 3.7393216 -3.1121029 -313.01043 0 1662700 -313.01044 -313.01044 -1.3191437 -1.6477431 -0.32802096 -1.9816669 -313.01044 0 1662800 -313.01044 -313.01044 -0.10154804 -0.053428818 0.31330101 -0.56451631 -313.01044 0 1662900 -313.01044 -313.01044 -0.011852963 -0.00092610825 -0.020270541 -0.01436224 -313.01044 0 1662916 -313.01044 -313.01044 -0.0051729134 -0.0046394532 -0.0085910514 -0.0022882356 -313.01044 0 Loop time of 9.56955 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.0052041 -313.010436476 -313.010436476 Force two-norm initial, final = 1.12172 1.2965e-05 Force max component initial, final = 1.0585 1.04233e-05 Final line search alpha, max atom move = 1 1.04233e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1399 | 8.1399 | 8.1399 | 0.0 | 85.06 Neigh | 0.55152 | 0.55152 | 0.55152 | 0.0 | 5.76 Comm | 0.29271 | 0.29271 | 0.29271 | 0.0 | 3.06 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.01 Other | | 0.5839 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662916 -313.098 -313.098 -187.71231 -114.15366 231.00552 -679.98878 -313.098 0 1663000 -313.10149 -313.10149 41.940378 86.994212 27.891882 10.935041 -313.10149 0 1663100 -313.10171 -313.10171 0.23058403 -6.4416754 -6.5447104 13.678138 -313.10171 0 1663200 -313.10173 -313.10173 -2.3089818 -1.6586251 -0.55760725 -4.7107132 -313.10173 0 1663300 -313.10174 -313.10174 0.55091491 0.81724706 0.68195936 0.15353832 -313.10174 0 1663400 -313.10174 -313.10174 -0.4735369 0.1130754 -0.41690444 -1.1167817 -313.10174 0 1663500 -313.10174 -313.10174 0.025807126 0.10353532 0.038435969 -0.064549911 -313.10174 0 1663600 -313.10174 -313.10174 0.035712173 0.058887599 0.046175463 0.0020734583 -313.10174 0 1663700 -313.10174 -313.10174 -0.0021189255 0.012994473 -0.025294334 0.0059430854 -313.10174 0 1663800 -313.10174 -313.10174 -4.146526e-06 7.7200198e-06 -1.0764102e-05 -9.3954957e-06 -313.10174 0 1663900 -313.10174 -313.10174 -2.0111961e-07 -9.6276726e-08 -9.9863333e-08 -4.0721877e-07 -313.10174 0 1663907 -313.10174 -313.10174 6.1309478e-08 1.9529577e-07 2.1095406e-07 -2.2232139e-07 -313.10174 0 Loop time of 17.2091 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.098000255 -313.101738207 -313.101738207 Force two-norm initial, final = 0.906001 1.37959e-09 Force max component initial, final = 0.82512 2.80055e-10 Final line search alpha, max atom move = 1 2.80055e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.331 | 15.331 | 15.331 | 0.0 | 89.09 Neigh | 0.82068 | 0.82068 | 0.82068 | 0.0 | 4.77 Comm | 0.33873 | 0.33873 | 0.33873 | 0.0 | 1.97 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0023158 | 0.0023158 | 0.0023158 | 0.0 | 0.01 Other | | 0.7161 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1663907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663907 -313.1674 -313.1674 -135.55404 -224.27731 254.3661 -436.7509 -313.1674 0 1664000 -313.16901 -313.16901 3.3744348 8.3883516 7.3178065 -5.5828537 -313.16901 0 1664100 -313.16902 -313.16902 1.399759 1.2966231 -0.66360773 3.5662615 -313.16902 0 1664200 -313.16902 -313.16902 -1.0404718 -0.94645046 -1.5238411 -0.65112384 -313.16902 0 1664300 -313.16902 -313.16902 0.011866101 0.029362533 -0.071895998 0.078131769 -313.16902 0 1664400 -313.16902 -313.16902 0.12547025 0.062916278 -0.0084594231 0.3219539 -313.16902 0 1664500 -313.16902 -313.16902 -0.001672756 -0.011059116 -0.024400537 0.030441385 -313.16902 0 1664600 -313.16902 -313.16902 0.00091371678 0.00018258077 -0.0027632195 0.0053217891 -313.16902 0 1664700 -313.16902 -313.16902 0.00017589765 0.00018566337 0.000142419 0.00019961057 -313.16902 0 1664743 -313.16902 -313.16902 -1.2131543e-05 7.8075458e-05 7.7691564e-05 -0.00019216165 -313.16902 0 Loop time of 14.1523 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.167398063 -313.169023408 -313.169023408 Force two-norm initial, final = 0.687183 2.70159e-07 Force max component initial, final = 0.52978 2.33116e-07 Final line search alpha, max atom move = 1 2.33116e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.794 | 12.794 | 12.794 | 0.0 | 90.40 Neigh | 0.39046 | 0.39046 | 0.39046 | 0.0 | 2.76 Comm | 0.18169 | 0.18169 | 0.18169 | 0.0 | 1.28 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.034395 | 0.034395 | 0.034395 | 0.0 | 0.24 Other | | 0.7515 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664743 -313.20787 -313.20787 -62.543479 -268.91151 315.19311 -233.91204 -313.20787 0 1664800 -313.20845 -313.20845 -1.1155519 -2.692915 -1.4320837 0.77834293 -313.20845 0 1664900 -313.20846 -313.20846 1.400349 1.4042287 0.60660169 2.1902165 -313.20846 0 1665000 -313.20846 -313.20846 -0.15375125 0.41818343 0.42189871 -1.3013359 -313.20846 0 1665100 -313.20846 -313.20846 -0.08461478 -0.08989341 -0.14824308 -0.01570785 -313.20846 0 1665200 -313.20846 -313.20846 -0.0027782656 -0.010478827 -0.0056315391 0.0077755689 -313.20846 0 1665300 -313.20846 -313.20846 -0.0018654004 -0.0045477142 -0.0084005273 0.0073520403 -313.20846 0 1665400 -313.20846 -313.20846 -9.0796645e-06 -1.1496748e-05 -8.7383205e-06 -7.0039246e-06 -313.20846 0 1665407 -313.20846 -313.20846 5.5680259e-05 1.2225863e-05 6.224688e-05 9.2568034e-05 -313.20846 0 Loop time of 11.2217 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.207869305 -313.208461346 -313.208461346 Force two-norm initial, final = 0.583356 1.3829e-07 Force max component initial, final = 0.382259 1.12273e-07 Final line search alpha, max atom move = 1 1.12273e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.286 | 10.286 | 10.286 | 0.0 | 91.66 Neigh | 0.17636 | 0.17636 | 0.17636 | 0.0 | 1.57 Comm | 0.24065 | 0.24065 | 0.24065 | 0.0 | 2.14 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 0.5169 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 44 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 : 1665407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665407 -313.21987 -313.21987 -14.458374 -318.69678 342.28183 -66.960166 -313.21987 0 1665500 -313.22006 -313.22006 -0.37370367 -0.74316679 1.6780871 -2.0560313 -313.22006 0 1665600 -313.22006 -313.22006 0.52819583 -0.037695023 1.423855 0.19842746 -313.22006 0 1665700 -313.22006 -313.22006 0.078047054 0.17403431 0.094125453 -0.034018596 -313.22006 0 1665800 -313.22006 -313.22006 0.0085071354 0.018557152 0.019655022 -0.012690768 -313.22006 0 1665900 -313.22006 -313.22006 0.00013388651 0.00051468715 -0.00020905507 9.6027453e-05 -313.22006 0 1666000 -313.22006 -313.22006 5.8391635e-07 -3.1979004e-06 -2.28119e-06 7.2308394e-06 -313.22006 0 1666044 -313.22006 -313.22006 2.7665805e-08 2.4242528e-08 -1.4695179e-07 2.0570668e-07 -313.22006 0 Loop time of 10.6248 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.219870977 -313.220060404 -313.220060404 Force two-norm initial, final = 0.573637 7.51274e-10 Force max component initial, final = 0.415077 2.49462e-10 Final line search alpha, max atom move = 1 2.49462e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7196 | 9.7196 | 9.7196 | 0.0 | 91.48 Neigh | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.06 Comm | 0.23326 | 0.23326 | 0.23326 | 0.0 | 2.20 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 0.5572 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666044 -313.20785 -313.20785 15.582276 -366.6823 342.114 71.315127 -313.20785 0 1666100 -313.20805 -313.20805 -1.7510027 -0.92898866 -2.4451358 -1.8788838 -313.20805 0 1666200 -313.20805 -313.20805 0.67289073 0.86170287 0.59502611 0.56194321 -313.20805 0 1666300 -313.20805 -313.20805 -0.11328114 -0.65126585 0.22515229 0.086270131 -313.20805 0 1666400 -313.20805 -313.20805 -0.025088699 -0.051903154 -0.03472336 0.011360417 -313.20805 0 1666500 -313.20805 -313.20805 0.00022323553 0.00071718282 0.00067895302 -0.00072642925 -313.20805 0 1666551 -313.20805 -313.20805 -3.6349523e-05 8.4605535e-05 9.6462432e-05 -0.00029011654 -313.20805 0 Loop time of 8.43318 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.207847149 -313.208053784 -313.208053784 Force two-norm initial, final = 0.614912 4.08173e-07 Force max component initial, final = 0.444658 3.518e-07 Final line search alpha, max atom move = 1 3.518e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7511 | 7.7511 | 7.7511 | 0.0 | 91.91 Neigh | 0.04937 | 0.04937 | 0.04937 | 0.0 | 0.59 Comm | 0.18101 | 0.18101 | 0.18101 | 0.0 | 2.15 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.21 Other | | 0.4341 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666551 -313.21254 -313.21254 -5.644497 0.57418545 8.9563413 -26.464018 -313.21254 0 1666600 -313.21255 -313.21255 -1.5833148 -1.3136869 -1.1876811 -2.2485764 -313.21255 0 1666700 -313.21255 -313.21255 -0.84098856 -0.93752807 -1.1761889 -0.40924876 -313.21255 0 1666800 -313.21255 -313.21255 0.013894522 -0.19294407 0.11313408 0.12149356 -313.21255 0 1666900 -313.21255 -313.21255 0.075872931 0.10071498 0.034907083 0.091996731 -313.21255 0 1667000 -313.21255 -313.21255 0.00074271862 0.0017662542 -0.00021515132 0.00067705295 -313.21255 0 1667100 -313.21255 -313.21255 2.557868e-06 -6.9465428e-07 1.1365863e-05 -2.9976052e-06 -313.21255 0 1667135 -313.21255 -313.21255 -2.1880892e-08 -1.9408053e-08 -2.9659874e-08 -1.657475e-08 -313.21255 0 Loop time of 9.67684 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.212539683 -313.212545753 -313.212545753 Force two-norm initial, final = 0.0352016 6.72319e-11 Force max component initial, final = 0.0320923 3.59672e-11 Final line search alpha, max atom move = 1 3.59672e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9946 | 8.9946 | 8.9946 | 0.0 | 92.95 Neigh | 0.025571 | 0.025571 | 0.025571 | 0.0 | 0.26 Comm | 0.16858 | 0.16858 | 0.16858 | 0.0 | 1.74 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.01 Other | | 0.4866 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667135 -313.18335 -313.18335 78.037293 -305.95795 337.61163 202.4582 -313.18335 0 1667200 -313.18381 -313.18381 -4.6758044 -8.7099507 -1.3800778 -3.9373847 -313.18381 0 1667300 -313.18384 -313.18384 1.8127592 3.547691 1.2394961 0.65109047 -313.18384 0 1667400 -313.18384 -313.18384 0.096478622 0.1193015 -0.040918725 0.21105309 -313.18384 0 1667500 -313.18384 -313.18384 -0.063999748 -0.073243159 -0.12968937 0.010933282 -313.18384 0 1667600 -313.18384 -313.18384 0.076933232 0.053536838 0.094624059 0.0826388 -313.18384 0 1667700 -313.18384 -313.18384 0.012803078 0.0150952 0.0085283753 0.014785659 -313.18384 0 1667725 -313.18384 -313.18384 -0.037292463 -0.02407518 -0.037786446 -0.050015762 -313.18384 0 Loop time of 10.0744 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.183346277 -313.183837907 -313.183837907 Force two-norm initial, final = 0.608171 8.27299e-05 Force max component initial, final = 0.40941 6.06536e-05 Final line search alpha, max atom move = 1 6.06536e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.119 | 9.119 | 9.119 | 0.0 | 90.52 Neigh | 0.28445 | 0.28445 | 0.28445 | 0.0 | 2.82 Comm | 0.20489 | 0.20489 | 0.20489 | 0.0 | 2.03 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.01 Other | | 0.4645 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667725 -313.14722 -313.14722 71.606839 -325.36196 307.86948 232.31299 -313.14722 0 1667800 -313.14776 -313.14776 0.11330531 2.2358483 -2.1634101 0.26747777 -313.14776 0 1667900 -313.14778 -313.14778 0.99913958 2.8027179 0.90533884 -0.71063803 -313.14778 0 1668000 -313.14778 -313.14778 0.50632047 0.49714563 1.0859955 -0.064179729 -313.14778 0 1668100 -313.14778 -313.14778 0.016556604 -0.025849096 0.074666182 0.00085272559 -313.14778 0 1668200 -313.14778 -313.14778 0.00024541674 0.00026989374 0.00092265942 -0.00045630294 -313.14778 0 1668300 -313.14778 -313.14778 2.008864e-06 4.0067285e-06 1.5191835e-06 5.0067991e-07 -313.14778 0 1668400 -313.14778 -313.14778 6.8994893e-08 2.1792216e-07 -8.8472729e-08 7.7535245e-08 -313.14778 0 1668481 -313.14778 -313.14778 -2.2550319e-08 -2.2191812e-08 -3.3851117e-08 -1.1608026e-08 -313.14778 0 Loop time of 12.8182 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.147218128 -313.147777762 -313.147777762 Force two-norm initial, final = 0.617688 5.3253e-11 Force max component initial, final = 0.394617 4.10491e-11 Final line search alpha, max atom move = 1 4.10491e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 89.31 Neigh | 0.37576 | 0.37576 | 0.37576 | 0.0 | 2.93 Comm | 0.34817 | 0.34817 | 0.34817 | 0.0 | 2.72 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.17 Other | | 0.6246 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 67 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 : 1668481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668481 -313.1095 -313.1095 72.411841 -314.87656 261.29309 270.819 -313.1095 0 1668500 -313.11007 -313.11007 10.709537 56.202318 10.894502 -34.968208 -313.11007 0 1668600 -313.11036 -313.11036 -6.2373658 4.1746346 -11.023469 -11.863264 -313.11036 0 1668700 -313.11037 -313.11037 1.0555498 1.5592195 2.2767467 -0.66931681 -313.11037 0 1668800 -313.11037 -313.11037 -0.68517556 -0.58191284 -1.1841077 -0.28950617 -313.11037 0 1668900 -313.11037 -313.11037 0.0852231 0.46823286 -0.32079474 0.10823118 -313.11037 0 1669000 -313.11037 -313.11037 0.00055823399 0.00032604309 0.0032726551 -0.0019239962 -313.11037 0 1669031 -313.11037 -313.11037 0.0013722095 0.00023836225 0.0031799856 0.00069828063 -313.11037 0 Loop time of 9.45306 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.109499925 -313.110373488 -313.110373488 Force two-norm initial, final = 0.602079 4.01668e-06 Force max component initial, final = 0.381936 3.85727e-06 Final line search alpha, max atom move = 1 3.85727e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3919 | 8.3919 | 8.3919 | 0.0 | 88.77 Neigh | 0.33669 | 0.33669 | 0.33669 | 0.0 | 3.56 Comm | 0.16314 | 0.16314 | 0.16314 | 0.0 | 1.73 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.01 Other | | 0.5599 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 1669031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669031 -313.07592 -313.07592 13.179899 -353.49929 205.51435 187.52464 -313.07592 0 1669100 -313.07634 -313.07634 -2.7154923 -1.5027715 9.4956644 -16.13937 -313.07634 0 1669200 -313.07635 -313.07635 -0.22439421 0.12030119 -0.25467706 -0.53880677 -313.07635 0 1669300 -313.07635 -313.07635 -0.016110299 -0.039069545 -0.01381328 0.0045519264 -313.07635 0 1669325 -313.07635 -313.07635 0.0048214387 0.020782989 -0.0028371342 -0.0034815388 -313.07635 0 Loop time of 5.08163 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.07591595 -313.076353066 -313.076353066 Force two-norm initial, final = 0.551368 3.73111e-05 Force max component initial, final = 0.428872 2.52226e-05 Final line search alpha, max atom move = 1 2.52226e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4187 | 4.4187 | 4.4187 | 0.0 | 86.95 Neigh | 0.25123 | 0.25123 | 0.25123 | 0.0 | 4.94 Comm | 0.05885 | 0.05885 | 0.05885 | 0.0 | 1.16 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.01 Other | | 0.3521 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 1669325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669325 -313.04868 -313.04868 112.73934 -195.32825 160.64888 372.89738 -313.04868 0 1669400 -313.04936 -313.04936 -17.404288 -21.057514 -24.082087 -7.0732633 -313.04936 0 1669500 -313.0494 -313.0494 4.7127288 6.1958005 2.9247846 5.0176014 -313.0494 0 1669600 -313.0494 -313.0494 -1.4823094 -0.81601518 -2.0239557 -1.6069573 -313.0494 0 1669700 -313.0494 -313.0494 0.0071958083 -0.002392962 0.0091253889 0.014854998 -313.0494 0 1669800 -313.0494 -313.0494 0.0066340751 -0.0029975513 -0.0016475068 0.024547283 -313.0494 0 1669900 -313.0494 -313.0494 1.3490312e-05 -0.00010174323 -1.9536254e-05 0.00016175042 -313.0494 0 1669985 -313.0494 -313.0494 3.2928734e-05 3.2518766e-05 2.785865e-05 3.8408786e-05 -313.0494 0 Loop time of 11.1979 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 = -313.048677904 -313.049401646 -313.049401646 Force two-norm initial, final = 0.552024 7.20024e-08 Force max component initial, final = 0.452415 4.65952e-08 Final line search alpha, max atom move = 1 4.65952e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.023 | 10.023 | 10.023 | 0.0 | 89.50 Neigh | 0.37157 | 0.37157 | 0.37157 | 0.0 | 3.32 Comm | 0.21739 | 0.21739 | 0.21739 | 0.0 | 1.94 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.01 Other | | 0.5847 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1669985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669985 -313.03149 -313.03149 20.479934 -143.8284 94.546351 110.72185 -313.03149 0 1670000 -313.0316 -313.0316 -7.4171548 -31.028732 -3.6379296 12.415198 -313.0316 0 1670100 -313.03162 -313.03162 0.93924871 2.0904457 -1.1145624 1.8418629 -313.03162 0 1670200 -313.03162 -313.03162 0.9288175 1.5657663 1.2607315 -0.040045285 -313.03162 0 1670300 -313.03162 -313.03162 0.15528612 0.59499462 -0.22633114 0.09719489 -313.03162 0 1670400 -313.03162 -313.03162 0.10491837 0.02990587 0.31956719 -0.034717941 -313.03162 0 1670500 -313.03162 -313.03162 -0.0050416401 -0.058368788 0.049560045 -0.0063161769 -313.03162 0 1670600 -313.03162 -313.03162 -0.079870471 -0.066552052 -0.10479164 -0.068267723 -313.03162 0 1670700 -313.03162 -313.03162 -0.23907205 -0.29142939 -0.29833081 -0.12745596 -313.03162 0 1670800 -313.03162 -313.03162 -5.1914658e-06 -4.4511938e-06 -1.9181931e-06 -9.2050104e-06 -313.03162 0 1670900 -313.03162 -313.03162 -1.0151203e-08 2.1956071e-07 -7.5371108e-08 -1.7464321e-07 -313.03162 0 1671000 -313.03162 -313.03162 -6.9086642e-10 -9.2860216e-09 -4.9490395e-09 1.2162462e-08 -313.03162 0 1671055 -313.03162 -313.03162 -1.4616553e-09 -3.1384371e-09 -2.1153658e-09 8.6883701e-10 -313.03162 0 Loop time of 17.6241 on 1 procs for 1070 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031491065 -313.03162099 -313.03162099 Force two-norm initial, final = 0.252196 5.67734e-12 Force max component initial, final = 0.174525 3.80884e-12 Final line search alpha, max atom move = 1 3.80884e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.195 | 16.195 | 16.195 | 0.0 | 91.89 Neigh | 0.046864 | 0.046864 | 0.046864 | 0.0 | 0.27 Comm | 0.34391 | 0.34391 | 0.34391 | 0.0 | 1.95 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.022698 | 0.022698 | 0.022698 | 0.0 | 0.13 Other | | 1.016 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 1671055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671055 -313.02453 -313.02453 21.516835 -17.907327 36.39877 46.059061 -313.02453 0 1671100 -313.02455 -313.02455 1.040328 1.3830343 1.6366569 0.10129296 -313.02455 0 1671200 -313.02456 -313.02456 0.67851567 0.30135857 0.26718306 1.4670054 -313.02456 0 1671300 -313.02456 -313.02456 0.47685957 0.88560709 0.90132995 -0.35635834 -313.02456 0 1671400 -313.02456 -313.02456 0.098578532 -0.18070934 -0.0861117 0.56255664 -313.02456 0 1671500 -313.02456 -313.02456 0.00044466695 0.0023177334 0.0013602071 -0.0023439397 -313.02456 0 1671600 -313.02456 -313.02456 1.0307317e-05 -5.9752186e-05 9.5158429e-06 8.1158293e-05 -313.02456 0 1671700 -313.02456 -313.02456 4.1942212e-06 9.1570166e-06 4.3279695e-06 -9.0232264e-07 -313.02456 0 1671800 -313.02456 -313.02456 3.6047614e-08 7.8762046e-08 -8.9195266e-08 1.1857606e-07 -313.02456 0 1671837 -313.02456 -313.02456 4.0045903e-09 3.0497262e-09 3.4333852e-09 5.5306594e-09 -313.02456 0 Loop time of 12.9272 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024532203 -313.02455598 -313.02455598 Force two-norm initial, final = 0.0770912 2.88031e-11 Force max component initial, final = 0.0558908 7.70734e-12 Final line search alpha, max atom move = 1 7.70734e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.84 | 11.84 | 11.84 | 0.0 | 91.59 Neigh | 0.067247 | 0.067247 | 0.067247 | 0.0 | 0.52 Comm | 0.22778 | 0.22778 | 0.22778 | 0.0 | 1.76 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.17 Other | | 0.7703 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671837 -313.03034 -313.03034 -21.795096 -7.8977024 -22.119085 -35.368502 -313.03034 0 1671900 -313.03036 -313.03036 -3.0888532 -3.0540169 -1.861182 -4.3513607 -313.03036 0 1672000 -313.03036 -313.03036 0.1891713 0.42456148 -0.026384459 0.16933688 -313.03036 0 1672100 -313.03036 -313.03036 -0.22523992 -0.33674138 -0.089251459 -0.24972693 -313.03036 0 1672200 -313.03036 -313.03036 -0.058381749 -0.071449366 -0.086864837 -0.016831043 -313.03036 0 1672287 -313.03036 -313.03036 0.00024461464 -0.00035095481 0.0014270811 -0.00034228236 -313.03036 0 Loop time of 7.45161 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.030342054 -313.030355874 -313.030355874 Force two-norm initial, final = 0.0535261 6.86535e-06 Force max component initial, final = 0.0429195 1.73172e-06 Final line search alpha, max atom move = 1 1.73172e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7526 | 6.7526 | 6.7526 | 0.0 | 90.62 Neigh | 0.029013 | 0.029013 | 0.029013 | 0.0 | 0.39 Comm | 0.15782 | 0.15782 | 0.15782 | 0.0 | 2.12 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.01 Other | | 0.5111 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672287 -313.04747 -313.04747 -21.785728 116.0372 -79.829468 -101.56492 -313.04747 0 1672300 -313.04754 -313.04754 -8.3815023 -33.918174 9.9926624 -1.2189953 -313.04754 0 1672400 -313.04756 -313.04756 -1.1900332 -1.4842187 -1.0940504 -0.99183044 -313.04756 0 1672500 -313.04756 -313.04756 -0.36698697 0.16420627 -0.625641 -0.63952617 -313.04756 0 1672600 -313.04756 -313.04756 -0.010683895 0.030107523 -0.0079531848 -0.054206022 -313.04756 0 1672700 -313.04756 -313.04756 0.0012798971 0.0060705126 -0.0040749642 0.0018441429 -313.04756 0 1672800 -313.04756 -313.04756 -2.3541622e-08 -2.9594147e-07 2.6170421e-07 -3.6387607e-08 -313.04756 0 1672852 -313.04756 -313.04756 -8.6113807e-09 -4.7723316e-08 2.8202331e-08 -6.3131567e-09 -313.04756 0 Loop time of 9.41788 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.047465182 -313.047562222 -313.047562222 Force two-norm initial, final = 0.213942 1.07791e-10 Force max component initial, final = 0.140806 5.79027e-11 Final line search alpha, max atom move = 1 5.79027e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5636 | 8.5636 | 8.5636 | 0.0 | 90.93 Neigh | 0.081875 | 0.081875 | 0.081875 | 0.0 | 0.87 Comm | 0.18909 | 0.18909 | 0.18909 | 0.0 | 2.01 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.5819 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672852 -313.07453 -313.07453 -87.349779 118.98528 -158.29484 -222.73978 -313.07453 0 1672900 -313.07487 -313.07487 -17.226684 -33.713846 -13.721806 -4.2443989 -313.07487 0 1673000 -313.07489 -313.07489 -1.1341781 -3.4797967 2.3461661 -2.2689039 -313.07489 0 1673100 -313.07489 -313.07489 1.2757989 1.3071643 1.2526046 1.2676277 -313.07489 0 1673200 -313.0749 -313.0749 -0.051315441 0.17211921 -0.6800294 0.35396387 -313.0749 0 1673300 -313.0749 -313.0749 -0.055843051 -0.048687863 0.0083580089 -0.1271993 -313.0749 0 1673400 -313.0749 -313.0749 -0.077035263 -0.083534734 -0.096543819 -0.051027237 -313.0749 0 1673500 -313.0749 -313.0749 -0.038862813 0.024081785 -0.10551933 -0.035150897 -313.0749 0 1673600 -313.0749 -313.0749 -0.0014913581 -0.0035652943 0.0029053423 -0.0038141223 -313.0749 0 1673642 -313.0749 -313.0749 -0.0024939727 0.0046883632 0.001054058 -0.013224339 -313.0749 0 Loop time of 13.4792 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.074528638 -313.074895359 -313.074895359 Force two-norm initial, final = 0.367604 1.84083e-05 Force max component initial, final = 0.270277 1.60469e-05 Final line search alpha, max atom move = 1 1.60469e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.071 | 12.071 | 12.071 | 0.0 | 89.55 Neigh | 0.38116 | 0.38116 | 0.38116 | 0.0 | 2.83 Comm | 0.22564 | 0.22564 | 0.22564 | 0.0 | 1.67 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 0.01 Other | | 0.7989 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 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 : 1673642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673642 -313.11001 -313.11001 -97.766918 190.49378 -213.33471 -270.45982 -313.11001 0 1673700 -313.11054 -313.11054 -2.6369352 4.0178578 -1.0729396 -10.855724 -313.11054 0 1673800 -313.11056 -313.11056 1.8069996 1.9438237 -1.3790531 4.8562281 -313.11056 0 1673900 -313.11056 -313.11056 -0.84679061 -1.27338 -0.80767292 -0.45931891 -313.11056 0 1674000 -313.11056 -313.11056 -0.081480763 0.12381687 -0.27699197 -0.091267187 -313.11056 0 1674100 -313.11056 -313.11056 -0.00019308379 -0.0020889417 -0.0012358831 0.0027455734 -313.11056 0 1674149 -313.11056 -313.11056 0.0036023348 0.0034215586 8.6054415e-06 0.0073768403 -313.11056 0 Loop time of 8.5558 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.110005557 -313.110558067 -313.110558067 Force two-norm initial, final = 0.484574 1.00153e-05 Force max component initial, final = 0.328143 8.95045e-06 Final line search alpha, max atom move = 1 8.95045e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7533 | 7.7533 | 7.7533 | 0.0 | 90.62 Neigh | 0.19079 | 0.19079 | 0.19079 | 0.0 | 2.23 Comm | 0.16273 | 0.16273 | 0.16273 | 0.0 | 1.90 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.01 Other | | 0.4475 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 1674149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674149 -313.14953 -313.14953 -48.580751 329.23833 -241.5641 -233.41648 -313.14953 0 1674200 -313.15006 -313.15006 -14.704613 -28.871254 6.4010823 -21.643667 -313.15006 0 1674300 -313.15009 -313.15009 0.64147292 0.5790296 1.0751178 0.27027141 -313.15009 0 1674400 -313.15009 -313.15009 0.79945616 0.7667611 0.93878901 0.69281838 -313.15009 0 1674500 -313.15009 -313.15009 -0.0058232784 -0.0032866226 -0.0061256305 -0.0080575822 -313.15009 0 1674600 -313.15009 -313.15009 2.726764e-05 5.552168e-05 9.9296971e-07 2.528827e-05 -313.15009 0 1674667 -313.15009 -313.15009 -3.9257259e-09 -1.6112874e-07 3.760612e-07 -2.2670964e-07 -313.15009 0 Loop time of 8.84265 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 = -313.149529796 -313.150087312 -313.150087312 Force two-norm initial, final = 0.57683 6.96571e-10 Force max component initial, final = 0.399404 4.56278e-10 Final line search alpha, max atom move = 1 4.56278e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.002 | 8.002 | 8.002 | 0.0 | 90.49 Neigh | 0.30577 | 0.30577 | 0.30577 | 0.0 | 3.46 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 1.45 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.01 Other | | 0.4053 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 52 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 : 1674667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674667 -313.18675 -313.18675 -71.590603 308.01727 -294.40714 -228.38193 -313.18675 0 1674700 -313.18728 -313.18728 10.37608 4.0856209 3.5983365 23.444283 -313.18728 0 1674800 -313.18731 -313.18731 0.42938975 0.17993448 0.4929331 0.61530166 -313.18731 0 1674900 -313.18731 -313.18731 -0.10840522 -0.048409183 -0.027592893 -0.24921359 -313.18731 0 1675000 -313.18731 -313.18731 0.0014982818 -0.0069813601 -0.013327546 0.024803752 -313.18731 0 1675100 -313.18731 -313.18731 -0.00017793048 0.00032578568 0.00020875624 -0.0010683334 -313.18731 0 1675200 -313.18731 -313.18731 -8.2882963e-06 -2.2016585e-05 -2.3157282e-05 2.0308978e-05 -313.18731 0 1675300 -313.18731 -313.18731 -3.0257451e-08 1.2313457e-08 -1.2734982e-07 2.4264008e-08 -313.18731 0 1675400 -313.18731 -313.18731 1.2754353e-09 2.6406511e-09 -6.9468353e-09 8.1324901e-09 -313.18731 0 1675435 -313.18731 -313.18731 -2.7079306e-09 -3.3701735e-09 -1.3852097e-09 -3.3684086e-09 -313.18731 0 Loop time of 12.9467 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.186750071 -313.187311279 -313.187311279 Force two-norm initial, final = 0.592398 7.14162e-12 Force max component initial, final = 0.373636 4.08645e-12 Final line search alpha, max atom move = 1 4.08645e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.901 | 11.901 | 11.901 | 0.0 | 91.92 Neigh | 0.16658 | 0.16658 | 0.16658 | 0.0 | 1.29 Comm | 0.20145 | 0.20145 | 0.20145 | 0.0 | 1.56 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.17 Other | | 0.6552 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 32 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 : 1675435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675435 -313.21694 -313.21694 -63.226467 319.91974 -329.20311 -180.39604 -313.21694 0 1675500 -313.21735 -313.21735 3.2099169 11.058226 -2.5290653 1.1005896 -313.21735 0 1675600 -313.21737 -313.21737 -0.67346668 -2.362301 0.30132221 0.04057871 -313.21737 0 1675700 -313.21737 -313.21737 -0.18767784 0.14135081 -0.54506828 -0.15931605 -313.21737 0 1675800 -313.21737 -313.21737 -0.087869842 0.07858118 -0.37886135 0.036670647 -313.21737 0 1675900 -313.21737 -313.21737 -0.017897039 -0.024844835 -0.016220513 -0.012625767 -313.21737 0 1675965 -313.21737 -313.21737 0.00015095902 0.00030913505 -0.00027822141 0.00042196342 -313.21737 0 Loop time of 9.11168 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.216939809 -313.217366549 -313.217366549 Force two-norm initial, final = 0.60212 9.37367e-07 Force max component initial, final = 0.399296 5.11822e-07 Final line search alpha, max atom move = 1 5.11822e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0391 | 8.0391 | 8.0391 | 0.0 | 88.23 Neigh | 0.26619 | 0.26619 | 0.26619 | 0.0 | 2.92 Comm | 0.25574 | 0.25574 | 0.25574 | 0.0 | 2.81 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.24 Other | | 0.5288 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 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 : 1675965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675965 -313.23281 -313.23281 -45.707351 353.29472 -335.13799 -155.27878 -313.23281 0 1676000 -313.2331 -313.2331 -23.674693 -15.752316 -36.079001 -19.192762 -313.2331 0 1676100 -313.23312 -313.23312 -2.4520025 -2.039212 -4.1443766 -1.1724187 -313.23312 0 1676200 -313.23312 -313.23312 0.059540211 0.1262575 0.31547507 -0.26311194 -313.23312 0 1676300 -313.23312 -313.23312 0.010955406 -0.13899077 0.11071353 0.061143458 -313.23312 0 1676400 -313.23312 -313.23312 -0.15425227 -0.1666023 -0.14792357 -0.14823094 -313.23312 0 1676500 -313.23312 -313.23312 0.04208974 -0.025198685 0.0011510987 0.15031681 -313.23312 0 1676600 -313.23312 -313.23312 0.039605661 0.10222129 0.077464353 -0.060868657 -313.23312 0 1676700 -313.23312 -313.23312 0.015876395 0.015561651 0.0087560255 0.023311509 -313.23312 0 1676704 -313.23312 -313.23312 0.002794093 0.0089964912 -0.0017875483 0.0011733362 -313.23312 0 Loop time of 13.3111 on 1 procs for 739 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 = -313.232805835 -313.233118036 -313.233118036 Force two-norm initial, final = 0.621121 1.56095e-05 Force max component initial, final = 0.428481 1.09061e-05 Final line search alpha, max atom move = 1 1.09061e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.027 | 12.027 | 12.027 | 0.0 | 90.35 Neigh | 0.23534 | 0.23534 | 0.23534 | 0.0 | 1.77 Comm | 0.36108 | 0.36108 | 0.36108 | 0.0 | 2.71 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 0.01 Other | | 0.6858 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676704 -313.22767 -313.22767 47.325183 329.87282 -318.44397 130.54669 -313.22767 0 1676800 -313.22808 -313.22808 -3.1922286 -4.3675347 -1.8952514 -3.3138998 -313.22808 0 1676900 -313.22813 -313.22813 1.728899 2.029121 5.7734415 -2.6158655 -313.22813 0 1677000 -313.22814 -313.22814 0.27939057 1.8209066 -0.2471322 -0.73560267 -313.22814 0 1677100 -313.22814 -313.22814 -0.1071387 -0.12707971 -0.092695541 -0.10164084 -313.22814 0 1677149 -313.22814 -313.22814 0.00046355645 0.0016825335 0.00040997373 -0.00070183784 -313.22814 0 Loop time of 8.50601 on 1 procs for 445 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 = -313.227669413 -313.228142446 -313.228142446 Force two-norm initial, final = 0.579207 3.15409e-06 Force max component initial, final = 0.400043 2.03991e-06 Final line search alpha, max atom move = 1 2.03991e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2975 | 7.2975 | 7.2975 | 0.0 | 85.79 Neigh | 0.54901 | 0.54901 | 0.54901 | 0.0 | 6.45 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 1.75 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.01 Other | | 0.509 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677149 -313.19691 -313.19691 78.740118 282.87805 -328.7501 282.0924 -313.19691 0 1677200 -313.19761 -313.19761 -58.887473 -128.91286 -28.668922 -19.080637 -313.19761 0 1677300 -313.19766 -313.19766 0.60176668 -0.53284064 1.7467152 0.59142549 -313.19766 0 1677400 -313.19767 -313.19767 1.9870435 2.6058781 1.1420993 2.2131531 -313.19767 0 1677500 -313.19767 -313.19767 -0.077844733 -0.025491928 -0.17479649 -0.033245783 -313.19767 0 1677600 -313.19767 -313.19767 -0.0067442002 -0.015827669 -0.015343646 0.010938714 -313.19767 0 1677700 -313.19767 -313.19767 -1.5511057e-05 -1.9767399e-05 -8.7589554e-06 -1.8006817e-05 -313.19767 0 1677715 -313.19767 -313.19767 1.02768e-06 -2.1690862e-06 1.0270227e-05 -5.0181009e-06 -313.19767 0 Loop time of 10.2233 on 1 procs for 566 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 = -313.196907404 -313.197665993 -313.197665993 Force two-norm initial, final = 0.631752 1.69414e-08 Force max component initial, final = 0.398706 1.24618e-08 Final line search alpha, max atom move = 1 1.24618e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3183 | 9.3183 | 9.3183 | 0.0 | 91.15 Neigh | 0.14999 | 0.14999 | 0.14999 | 0.0 | 1.47 Comm | 0.27847 | 0.27847 | 0.27847 | 0.0 | 2.72 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.4749 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25243 ave 25243 max 25243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25243 Ave neighs/atom = 217.612 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 : 1677715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677715 -313.13847 -313.13847 99.047811 238.71311 -301.72532 360.15564 -313.13847 0 1677800 -313.13967 -313.13967 -6.1161195 -10.811043 -2.3863829 -5.1509322 -313.13967 0 1677900 -313.13969 -313.13969 -0.81385714 0.28239359 0.57546402 -3.299429 -313.13969 0 1678000 -313.13969 -313.13969 -0.68650489 -1.2493712 -2.063559 1.2534156 -313.13969 0 1678100 -313.13969 -313.13969 -0.4274304 -0.45991715 -0.7830632 -0.039310859 -313.13969 0 1678200 -313.13969 -313.13969 -0.096056785 -0.11380833 -0.11708951 -0.057272518 -313.13969 0 1678300 -313.13969 -313.13969 -0.0463598 -0.078327058 -0.012546177 -0.048206165 -313.13969 0 1678400 -313.13969 -313.13969 -0.039850498 -0.03518295 -0.025914232 -0.058454311 -313.13969 0 1678500 -313.13969 -313.13969 -7.2181596e-06 -0.016027558 -0.00026756859 0.016273472 -313.13969 0 1678600 -313.13969 -313.13969 -1.5200089e-05 -2.8860256e-05 -8.5548986e-06 -8.1851118e-06 -313.13969 0 1678700 -313.13969 -313.13969 2.4498307e-07 -7.6363892e-07 1.600244e-06 -1.0165585e-07 -313.13969 0 1678759 -313.13969 -313.13969 -1.0683103e-08 -2.2057616e-08 -3.832039e-09 -6.1596542e-09 -313.13969 0 Loop time of 18.6438 on 1 procs for 1044 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 = -313.13847047 -313.139688191 -313.139688191 Force two-norm initial, final = 0.653287 2.87803e-11 Force max component initial, final = 0.436863 2.67537e-11 Final line search alpha, max atom move = 1 2.67537e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.948 | 16.948 | 16.948 | 0.0 | 90.90 Neigh | 0.2328 | 0.2328 | 0.2328 | 0.0 | 1.25 Comm | 0.43953 | 0.43953 | 0.43953 | 0.0 | 2.36 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0028167 | 0.0028167 | 0.0028167 | 0.0 | 0.02 Other | | 1.02 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 52 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 : 1678759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678759 -313.05284 -313.05284 132.5317 136.28401 -275.62748 536.93857 -313.05284 0 1678800 -313.05511 -313.05511 -21.079246 10.009381 -57.583922 -15.663197 -313.05511 0 1678900 -313.05527 -313.05527 1.5889109 6.3349198 8.2913358 -9.859523 -313.05527 0 1679000 -313.05527 -313.05527 0.071781889 -0.51964044 0.076092091 0.65889401 -313.05527 0 1679100 -313.05527 -313.05527 0.03339995 -0.19297972 -0.048549804 0.34172938 -313.05527 0 1679200 -313.05527 -313.05527 -2.1913935e-06 2.7284425e-05 2.747893e-05 -6.1337536e-05 -313.05527 0 1679300 -313.05527 -313.05527 -2.3565569e-06 -2.7080699e-06 -2.0301487e-06 -2.3314522e-06 -313.05527 0 1679332 -313.05527 -313.05527 -2.5822105e-10 -2.7780278e-09 -6.440455e-10 2.6474101e-09 -313.05527 0 Loop time of 10.6849 on 1 procs for 573 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 = -313.052843063 -313.05527401 -313.05527401 Force two-norm initial, final = 0.775858 1.91079e-11 Force max component initial, final = 0.651383 3.83257e-12 Final line search alpha, max atom move = 1 3.83257e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2254 | 9.2254 | 9.2254 | 0.0 | 86.34 Neigh | 0.56515 | 0.56515 | 0.56515 | 0.0 | 5.29 Comm | 0.1916 | 0.1916 | 0.1916 | 0.0 | 1.79 Output | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.19 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.01 Other | | 0.6807 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 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 : 1679332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679332 -312.94338 -312.94338 191.12893 65.857314 -241.84041 749.36987 -312.94338 0 1679400 -312.9475 -312.9475 5.280034 -1.8098939 4.9107878 12.739208 -312.9475 0 1679500 -312.94758 -312.94758 1.7485082 0.70055888 1.9433542 2.6016114 -312.94758 0 1679600 -312.94759 -312.94759 -0.20931866 0.021667481 -0.91692704 0.26730358 -312.94759 0 1679700 -312.94759 -312.94759 -0.19530648 0.096910698 -0.13134226 -0.55148789 -312.94759 0 1679800 -312.94759 -312.94759 -0.094034728 0.085939512 -0.18592131 -0.18212239 -312.94759 0 1679900 -312.94759 -312.94759 -0.084180229 -0.23840074 -0.11143669 0.097296743 -312.94759 0 1680000 -312.94759 -312.94759 -0.12247736 -0.045545003 0.04730538 -0.36919245 -312.94759 0 1680100 -312.94759 -312.94759 -0.017491716 0.094448662 -0.15019917 0.0032753598 -312.94759 0 1680200 -312.94759 -312.94759 2.6578253e-06 0.00054225755 -0.00057292582 3.8641741e-05 -312.94759 0 1680300 -312.94759 -312.94759 4.3451868e-07 6.8501351e-06 -5.2633299e-06 -2.8324924e-07 -312.94759 0 1680400 -312.94759 -312.94759 1.8178832e-08 -3.2100132e-08 9.4491403e-08 -7.8547763e-09 -312.94759 0 1680500 -312.94759 -312.94759 3.9479981e-09 3.8419375e-09 3.1426832e-08 -2.3424775e-08 -312.94759 0 1680509 -312.94759 -312.94759 4.5608635e-09 2.1380711e-09 6.4606403e-09 5.083879e-09 -312.94759 0 Loop time of 21.0699 on 1 procs for 1177 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 = -312.94337907 -312.947585923 -312.947585923 Force two-norm initial, final = 0.992127 1.15322e-11 Force max component initial, final = 0.909254 7.84257e-12 Final line search alpha, max atom move = 1 7.84257e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.118 | 19.118 | 19.118 | 0.0 | 90.74 Neigh | 0.44785 | 0.44785 | 0.44785 | 0.0 | 2.13 Comm | 0.42102 | 0.42102 | 0.42102 | 0.0 | 2.00 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.02 Other | | 1.079 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 62 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 : 1680509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680509 -312.81817 -312.81817 213.04991 -30.402766 -202.76947 872.32196 -312.81817 0 1680600 -312.82364 -312.82364 -8.2487867 -23.011479 0.38237784 -2.1172593 -312.82364 0 1680700 -312.82367 -312.82367 -0.66731124 -1.1618109 -0.042502414 -0.79762039 -312.82367 0 1680800 -312.82367 -312.82367 -0.53839506 -1.0590561 -0.57244507 0.016316006 -312.82367 0 1680900 -312.82367 -312.82367 0.34638664 0.88227806 0.39568531 -0.23880345 -312.82367 0 1681000 -312.82367 -312.82367 -0.00084052899 -0.076874103 0.3426104 -0.26825788 -312.82367 0 1681100 -312.82367 -312.82367 0.010353014 0.10470725 -0.014387324 -0.05926089 -312.82367 0 1681200 -312.82367 -312.82367 0.070430707 0.037170187 0.080742693 0.093379239 -312.82367 0 1681300 -312.82367 -312.82367 0.0069351696 -0.0470107 -0.00066051468 0.068476723 -312.82367 0 1681400 -312.82367 -312.82367 0.00019443686 0.00040318739 1.42322e-05 0.00016589099 -312.82367 0 1681447 -312.82367 -312.82367 -2.1780749e-05 -3.9148847e-05 -8.1555574e-06 -1.8037842e-05 -312.82367 0 Loop time of 16.9657 on 1 procs for 938 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 = -312.818172505 -312.823673291 -312.823673291 Force two-norm initial, final = 1.12723 6.10599e-08 Force max component initial, final = 1.05872 4.75331e-08 Final line search alpha, max atom move = 1 4.75331e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.352 | 15.352 | 15.352 | 0.0 | 90.49 Neigh | 0.49019 | 0.49019 | 0.49019 | 0.0 | 2.89 Comm | 0.32317 | 0.32317 | 0.32317 | 0.0 | 1.90 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0026386 | 0.0026386 | 0.0026386 | 0.0 | 0.02 Other | | 0.7976 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 87 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 : 1681447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681447 -312.68361 -312.68361 173.65938 -188.23096 -185.44519 894.6543 -312.68361 0 1681500 -312.68938 -312.68938 81.405867 83.487023 40.329561 120.40102 -312.68938 0 1681600 -312.68955 -312.68955 6.120212 10.995529 2.7517831 4.6133242 -312.68955 0 1681700 -312.68956 -312.68956 -2.0714593 -1.1536328 -1.6259234 -3.4348216 -312.68956 0 1681800 -312.68956 -312.68956 0.87740768 5.2353643 0.53611046 -3.1392517 -312.68956 0 1681900 -312.68956 -312.68956 -0.14515637 0.78015446 -0.24659339 -0.96903018 -312.68956 0 1682000 -312.68956 -312.68956 -0.045413861 0.40817941 -0.069860863 -0.47456013 -312.68956 0 1682100 -312.68956 -312.68956 -0.018260672 0.20800394 -0.03587634 -0.22690962 -312.68956 0 1682200 -312.68956 -312.68956 0.000789478 -0.004807883 0.0090392096 -0.0018628925 -312.68956 0 1682300 -312.68956 -312.68956 4.6995594e-07 -3.7737281e-07 1.3035518e-06 4.8368887e-07 -312.68956 0 1682400 -312.68956 -312.68956 3.6689562e-09 9.7953297e-09 -1.0143121e-09 2.2258509e-09 -312.68956 0 1682453 -312.68956 -312.68956 -9.2877908e-09 5.0688516e-09 -2.5397173e-08 -7.5350508e-09 -312.68956 0 Loop time of 18.2863 on 1 procs for 1006 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 = -312.683612852 -312.689561974 -312.689561974 Force two-norm initial, final = 1.17608 3.29115e-11 Force max component initial, final = 1.08615 3.08429e-11 Final line search alpha, max atom move = 1 3.08429e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.4 | 16.4 | 16.4 | 0.0 | 89.68 Neigh | 0.59832 | 0.59832 | 0.59832 | 0.0 | 3.27 Comm | 0.37473 | 0.37473 | 0.37473 | 0.0 | 2.05 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0026367 | 0.0026367 | 0.0026367 | 0.0 | 0.01 Other | | 0.9104 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 1682453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682453 -312.54457 -312.54457 182.52111 -242.25217 -148.37669 938.19219 -312.54457 0 1682500 -312.5506 -312.5506 -11.497521 3.8827554 -16.936103 -21.439217 -312.5506 0 1682600 -312.55086 -312.55086 0.46063315 2.3238968 0.48226182 -1.4242592 -312.55086 0 1682700 -312.55087 -312.55087 0.66748129 0.78307393 0.11589923 1.1034707 -312.55087 0 1682800 -312.55087 -312.55087 0.4510226 0.55458813 0.22998133 0.56849835 -312.55087 0 1682876 -312.55087 -312.55087 -0.00095911773 -0.0025993925 -0.0030521428 0.0027741821 -312.55087 0 Loop time of 7.90643 on 1 procs for 423 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 = -312.544574255 -312.55086609 -312.55086609 Force two-norm initial, final = 1.23473 1.07317e-05 Force max component initial, final = 1.13931 3.70748e-06 Final line search alpha, max atom move = 1 3.70748e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.866 | 6.866 | 6.866 | 0.0 | 86.84 Neigh | 0.36077 | 0.36077 | 0.36077 | 0.0 | 4.56 Comm | 0.2706 | 0.2706 | 0.2706 | 0.0 | 3.42 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.02 Other | | 0.4074 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 1682876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682876 -312.40781 -312.40781 182.85465 -273.49104 -115.59596 937.65093 -312.40781 0 1682900 -312.41322 -312.41322 34.401527 33.398776 36.661629 33.144176 -312.41322 0 1683000 -312.41387 -312.41387 -2.1397297 -9.1010103 9.288052 -6.6062308 -312.41387 0 1683100 -312.41388 -312.41388 -1.2656908 0.058114931 -2.2953163 -1.5598709 -312.41388 0 1683200 -312.41388 -312.41388 -0.96609369 -1.6660843 -1.6717529 0.43955611 -312.41388 0 1683300 -312.41388 -312.41388 -0.14534435 0.092023919 -0.24651923 -0.28153775 -312.41388 0 1683400 -312.41388 -312.41388 -0.057074797 -0.06847654 -0.061086208 -0.041661645 -312.41388 0 1683500 -312.41388 -312.41388 -0.010421211 -0.0090898235 -0.0093460639 -0.012827745 -312.41388 0 1683600 -312.41388 -312.41388 6.2176532e-05 0.00016098478 -0.0001726498 0.00019819461 -312.41388 0 1683671 -312.41388 -312.41388 -1.1035849e-07 1.7989479e-07 -4.8490264e-07 -2.6067604e-08 -312.41388 0 Loop time of 14.3722 on 1 procs for 795 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 = -312.407805489 -312.413876985 -312.413876985 Force two-norm initial, final = 1.23769 8.06047e-10 Force max component initial, final = 1.13897 5.89172e-10 Final line search alpha, max atom move = 1 5.89172e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.83 | 12.83 | 12.83 | 0.0 | 89.27 Neigh | 0.45124 | 0.45124 | 0.45124 | 0.0 | 3.14 Comm | 0.2625 | 0.2625 | 0.2625 | 0.0 | 1.83 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.039182 | 0.039182 | 0.039182 | 0.0 | 0.27 Other | | 0.7893 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683671 -312.27868 -312.27868 215.59802 -276.37116 12.850078 910.31513 -312.27868 0 1683700 -312.28384 -312.28384 7.4623638 8.2785593 -24.512589 38.621121 -312.28384 0 1683800 -312.28428 -312.28428 1.4002153 0.33237073 2.5007928 1.3674823 -312.28428 0 1683900 -312.28429 -312.28429 1.4057784 2.315383 4.5602929 -2.6583408 -312.28429 0 1684000 -312.28429 -312.28429 0.067609611 0.41189755 -0.040644081 -0.16842464 -312.28429 0 1684100 -312.28429 -312.28429 0.002790257 0.006692026 -0.00035237642 0.0020311213 -312.28429 0 1684200 -312.28429 -312.28429 3.2789414e-05 0.00015348139 -4.1229064e-05 -1.388409e-05 -312.28429 0 1684256 -312.28429 -312.28429 1.1452066e-06 1.0766622e-06 9.6854325e-07 1.3904144e-06 -312.28429 0 Loop time of 10.7593 on 1 procs for 585 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 = -312.27868249 -312.284294483 -312.284294483 Force two-norm initial, final = 1.19685 5.79011e-09 Force max component initial, final = 1.10609 1.68927e-09 Final line search alpha, max atom move = 1 1.68927e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3353 | 9.3353 | 9.3353 | 0.0 | 86.76 Neigh | 0.47015 | 0.47015 | 0.47015 | 0.0 | 4.37 Comm | 0.21455 | 0.21455 | 0.21455 | 0.0 | 1.99 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 0.7376 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 87 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 : 1684256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684256 -312.16233 -312.16233 200.13057 -219.92598 -68.113976 888.43167 -312.16233 0 1684300 -312.16699 -312.16699 -32.005159 -6.9471776 -48.068786 -40.999515 -312.16699 0 1684400 -312.16733 -312.16733 -14.662131 -3.774484 -19.442654 -20.769254 -312.16733 0 1684500 -312.16743 -312.16743 1.3224544 -7.1647933 3.1186723 8.0134843 -312.16743 0 1684600 -312.16744 -312.16744 -0.14917427 -0.30221504 -0.20668167 0.061373906 -312.16744 0 1684700 -312.16744 -312.16744 0.086974862 0.032436766 -0.11360523 0.34209305 -312.16744 0 1684800 -312.16744 -312.16744 -0.00087805865 0.01485191 0.02625095 -0.043737036 -312.16744 0 1684900 -312.16744 -312.16744 0.0002971559 0.00060097314 0.00080355089 -0.00051305633 -312.16744 0 1685000 -312.16744 -312.16744 1.3068932e-05 1.2699204e-05 1.277653e-05 1.3731061e-05 -312.16744 0 1685053 -312.16744 -312.16744 1.0594679e-07 1.6016169e-07 1.3846142e-07 1.9217251e-08 -312.16744 0 Loop time of 14.8646 on 1 procs for 797 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 = -312.162331872 -312.167438974 -312.167438974 Force two-norm initial, final = 1.15007 3.51251e-10 Force max component initial, final = 1.0799 1.94782e-10 Final line search alpha, max atom move = 1 1.94782e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 86.65 Neigh | 0.81237 | 0.81237 | 0.81237 | 0.0 | 5.47 Comm | 0.39436 | 0.39436 | 0.39436 | 0.0 | 2.65 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.16 Other | | 0.7528 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1685053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685053 -312.06265 -312.06265 178.76106 -195.68948 -48.561808 780.53447 -312.06265 0 1685100 -312.06622 -312.06622 45.427185 62.257106 42.891502 31.132949 -312.06622 0 1685200 -312.06643 -312.06643 -0.48593073 -1.3563806 0.90969631 -1.0111079 -312.06643 0 1685300 -312.06643 -312.06643 0.562243 3.5228307 -1.4271709 -0.4089308 -312.06643 0 1685400 -312.06644 -312.06644 -1.0676182 -0.6341072 -0.32504315 -2.2437042 -312.06644 0 1685500 -312.06644 -312.06644 -0.43596226 -1.8301503 0.33862448 0.18363902 -312.06644 0 1685600 -312.06644 -312.06644 0.037621265 0.0018147305 0.09187097 0.019178094 -312.06644 0 1685601 -312.06644 -312.06644 0.0011429591 -0.0058134683 -0.0052571953 0.014499541 -312.06644 0 Loop time of 10.2042 on 1 procs for 548 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 = -312.062645464 -312.066435531 -312.066435531 Force two-norm initial, final = 1.00978 2.74901e-05 Force max component initial, final = 0.949094 1.7629e-05 Final line search alpha, max atom move = 1 1.7629e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7636 | 8.7636 | 8.7636 | 0.0 | 85.88 Neigh | 0.50705 | 0.50705 | 0.50705 | 0.0 | 4.97 Comm | 0.21735 | 0.21735 | 0.21735 | 0.0 | 2.13 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.01 Other | | 0.7146 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685601 -311.98046 -311.98046 141.63661 -182.45571 10.307223 597.05832 -311.98046 0 1685700 -311.98276 -311.98276 -5.1539986 -6.1561834 -1.945697 -7.3601155 -311.98276 0 1685800 -311.98277 -311.98277 3.3136939 1.5548958 2.6295166 5.7566692 -311.98277 0 1685900 -311.98277 -311.98277 -0.81632692 0.7295167 -3.130771 -0.047726417 -311.98277 0 1686000 -311.98277 -311.98277 0.0048757278 -0.70140757 0.24536164 0.47067311 -311.98277 0 1686100 -311.98277 -311.98277 -0.10561743 -0.20101178 -0.086800005 -0.029040494 -311.98277 0 1686200 -311.98277 -311.98277 -0.024321662 -0.062259275 -0.022159496 0.011453786 -311.98277 0 1686300 -311.98277 -311.98277 -0.0092460284 -0.036259814 -0.0092754769 0.017797206 -311.98277 0 1686400 -311.98277 -311.98277 -1.6729765e-06 0.00015342138 -0.00017835694 1.9916636e-05 -311.98277 0 1686401 -311.98277 -311.98277 2.439529e-05 7.3408496e-05 5.7048398e-05 -5.7271023e-05 -311.98277 0 Loop time of 14.5033 on 1 procs for 800 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 = -311.980458517 -311.982769886 -311.982769886 Force two-norm initial, final = 0.785238 1.41276e-07 Force max component initial, final = 0.72624 8.93248e-08 Final line search alpha, max atom move = 1 8.93248e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.031 | 13.031 | 13.031 | 0.0 | 89.85 Neigh | 0.54831 | 0.54831 | 0.54831 | 0.0 | 3.78 Comm | 0.29337 | 0.29337 | 0.29337 | 0.0 | 2.02 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 0.01 Other | | 0.6279 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 1686401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686401 -311.91637 -311.91637 143.29541 -67.643393 21.457125 476.07249 -311.91637 0 1686500 -311.9178 -311.9178 12.0451 15.022484 30.417846 -9.3050308 -311.9178 0 1686600 -311.91782 -311.91782 1.0808541 0.3349309 2.4252527 0.48237858 -311.91782 0 1686700 -311.91782 -311.91782 0.067737191 0.22702997 0.093252826 -0.11707122 -311.91782 0 1686800 -311.91782 -311.91782 -0.0053066213 -0.0027072336 -0.0059736664 -0.0072389639 -311.91782 0 1686900 -311.91782 -311.91782 1.6086737e-06 -1.0489071e-05 3.2710373e-07 1.4987988e-05 -311.91782 0 1687000 -311.91782 -311.91782 -6.4032651e-07 6.4462483e-07 1.971567e-07 -2.7627611e-06 -311.91782 0 1687073 -311.91782 -311.91782 -8.207517e-09 -3.1159144e-08 1.3979953e-08 -7.4433603e-09 -311.91782 0 Loop time of 12.0687 on 1 procs for 672 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 = -311.916366428 -311.917817748 -311.917817748 Force two-norm initial, final = 0.606449 4.34616e-11 Force max component initial, final = 0.579217 3.79206e-11 Final line search alpha, max atom move = 1 3.79206e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.772 | 10.772 | 10.772 | 0.0 | 89.25 Neigh | 0.34699 | 0.34699 | 0.34699 | 0.0 | 2.88 Comm | 0.27446 | 0.27446 | 0.27446 | 0.0 | 2.27 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0016937 | 0.0016937 | 0.0016937 | 0.0 | 0.01 Other | | 0.6736 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 1687073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687073 -311.87244 -311.87244 88.374334 -50.586047 -11.756519 327.46557 -311.87244 0 1687100 -311.87307 -311.87307 -6.1124476 -11.222123 0.71848244 -7.8337026 -311.87307 0 1687200 -311.87313 -311.87313 -0.046130453 0.057421826 0.14898878 -0.34480197 -311.87313 0 1687300 -311.87313 -311.87313 -0.073812164 -0.10826856 -0.11209359 -0.0010743387 -311.87313 0 1687400 -311.87313 -311.87313 0.019033614 0.020636476 0.018017874 0.018446494 -311.87313 0 1687500 -311.87313 -311.87313 0.00020634054 0.0011927798 0.00074631129 -0.0013200695 -311.87313 0 1687600 -311.87313 -311.87313 1.8389309e-07 -3.5060429e-06 -3.0241078e-06 7.0818299e-06 -311.87313 0 1687664 -311.87313 -311.87313 1.0260594e-08 1.6034314e-07 -7.0165816e-08 -5.9395541e-08 -311.87313 0 Loop time of 10.5908 on 1 procs for 591 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 = -311.872439535 -311.873127246 -311.873127246 Force two-norm initial, final = 0.417627 3.64055e-10 Force max component initial, final = 0.398507 1.95163e-10 Final line search alpha, max atom move = 1 1.95163e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.561 | 9.561 | 9.561 | 0.0 | 90.28 Neigh | 0.19272 | 0.19272 | 0.19272 | 0.0 | 1.82 Comm | 0.2973 | 0.2973 | 0.2973 | 0.0 | 2.81 Output | 0.020516 | 0.020516 | 0.020516 | 0.0 | 0.19 Modify | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.21 Other | | 0.4973 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687664 -311.84758 -311.84758 -17.674882 -152.62568 -9.6053915 109.20643 -311.84758 0 1687700 -311.84774 -311.84774 -0.84860063 -12.577774 1.804561 8.2274111 -311.84774 0 1687800 -311.84775 -311.84775 0.65707393 0.14461261 1.214053 0.61255623 -311.84775 0 1687900 -311.84775 -311.84775 -0.91252145 -1.2925572 -1.0439443 -0.40106286 -311.84775 0 1688000 -311.84775 -311.84775 0.31175433 -0.031966041 -0.22028379 1.1875128 -311.84775 0 1688100 -311.84775 -311.84775 -0.23837511 -0.15931751 -0.4680004 -0.087807422 -311.84775 0 1688200 -311.84775 -311.84775 -0.053753377 -0.021318247 -0.079272179 -0.060669705 -311.84775 0 1688300 -311.84775 -311.84775 9.0411754e-05 -0.00094399294 0.001383196 -0.00016796779 -311.84775 0 1688400 -311.84775 -311.84775 -8.9402874e-06 -8.4318205e-06 -9.3842476e-06 -9.0047942e-06 -311.84775 0 1688488 -311.84775 -311.84775 6.3228044e-09 -6.0163186e-08 1.1441565e-07 -3.528405e-08 -311.84775 0 Loop time of 14.6183 on 1 procs for 824 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 = -311.847580755 -311.847749847 -311.847749847 Force two-norm initial, final = 0.234949 1.6737e-10 Force max component initial, final = 0.185765 1.39252e-10 Final line search alpha, max atom move = 1 1.39252e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.18 | 13.18 | 13.18 | 0.0 | 90.16 Neigh | 0.26194 | 0.26194 | 0.26194 | 0.0 | 1.79 Comm | 0.29964 | 0.29964 | 0.29964 | 0.0 | 2.05 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.002382 | 0.002382 | 0.002382 | 0.0 | 0.02 Other | | 0.8737 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688488 -311.84471 -311.84471 111.67692 44.585903 137.15188 153.29297 -311.84471 0 1688500 -311.84478 -311.84478 -3.0346319 -0.81479729 -5.3592278 -2.9298707 -311.84478 0 1688600 -311.84481 -311.84481 1.4802222 4.3385381 -2.5383507 2.6404792 -311.84481 0 1688700 -311.84482 -311.84482 -0.3912465 -0.88383226 0.58430247 -0.87420972 -311.84482 0 1688800 -311.84482 -311.84482 0.86122191 0.56808213 1.1268897 0.88869388 -311.84482 0 1688900 -311.84482 -311.84482 -0.18028532 -0.046978647 -0.15702947 -0.33684785 -311.84482 0 1689000 -311.84482 -311.84482 -0.0022890085 -0.0020767148 -0.012442699 0.0076523883 -311.84482 0 1689100 -311.84482 -311.84482 7.0791364e-05 -0.00023006048 0.00014385814 0.00029857643 -311.84482 0 1689200 -311.84482 -311.84482 -0.00029063804 -0.00027421013 -0.00027220061 -0.00032550337 -311.84482 0 1689300 -311.84482 -311.84482 2.4821437e-08 -1.5515556e-08 5.5324306e-09 8.4447437e-08 -311.84482 0 1689364 -311.84482 -311.84482 -4.5855694e-08 -4.0002818e-08 -9.4643332e-08 -2.9209311e-09 -311.84482 0 Loop time of 15.4167 on 1 procs for 876 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 = -311.844713455 -311.844817237 -311.844817237 Force two-norm initial, final = 0.257278 1.27201e-10 Force max component initial, final = 0.186575 1.15199e-10 Final line search alpha, max atom move = 1 1.15199e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.117 | 14.117 | 14.117 | 0.0 | 91.57 Neigh | 0.16218 | 0.16218 | 0.16218 | 0.0 | 1.05 Comm | 0.25865 | 0.25865 | 0.25865 | 0.0 | 1.68 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.01 Other | | 0.8759 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1689364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689364 -311.86432 -311.86432 25.918476 9.6281602 135.22511 -67.09784 -311.86432 0 1689400 -311.86442 -311.86442 -14.875758 -7.9851824 -27.103054 -9.5390369 -311.86442 0 1689500 -311.86442 -311.86442 -1.1500136 -0.99766332 -3.6761887 1.2238113 -311.86442 0 1689600 -311.86443 -311.86443 -1.2950021 -2.5128854 0.73033684 -2.1024579 -311.86443 0 1689700 -311.86443 -311.86443 1.2998561 1.4205799 0.12161019 2.3573783 -311.86443 0 1689732 -311.86443 -311.86443 0.025070702 0.023206618 0.023560827 0.028444661 -311.86443 0 Loop time of 6.45822 on 1 procs for 368 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 = -311.864317175 -311.864427432 -311.864427432 Force two-norm initial, final = 0.188737 0.000100142 Force max component initial, final = 0.164611 3.46282e-05 Final line search alpha, max atom move = 1 3.46282e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8713 | 5.8713 | 5.8713 | 0.0 | 90.91 Neigh | 0.087289 | 0.087289 | 0.087289 | 0.0 | 1.35 Comm | 0.13958 | 0.13958 | 0.13958 | 0.0 | 2.16 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.01 Other | | 0.359 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1689732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689732 -311.90349 -311.90349 -80.54707 31.994356 9.8257177 -283.46128 -311.90349 0 1689800 -311.90399 -311.90399 3.529754 0.46529582 -12.64261 22.766576 -311.90399 0 1689900 -311.90402 -311.90402 5.4453014 3.577664 1.8456079 10.912632 -311.90402 0 1690000 -311.90402 -311.90402 1.1445881 1.522072 0.83398467 1.0777077 -311.90402 0 1690100 -311.90402 -311.90402 -0.071910482 0.014635441 -0.084202319 -0.14616457 -311.90402 0 1690200 -311.90402 -311.90402 0.025854043 0.023888326 0.036913006 0.016760797 -311.90402 0 1690300 -311.90402 -311.90402 -0.0015199191 -0.010976653 -0.0097534545 0.016170351 -311.90402 0 1690311 -311.90402 -311.90402 0.00028851914 0.0017593859 0.00017869778 -0.0010725263 -311.90402 0 Loop time of 10.6787 on 1 procs for 579 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 = -311.903491911 -311.904021102 -311.904021102 Force two-norm initial, final = 0.359521 4.98034e-06 Force max component initial, final = 0.345068 2.14145e-06 Final line search alpha, max atom move = 1 2.14145e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3874 | 9.3874 | 9.3874 | 0.0 | 87.91 Neigh | 0.48136 | 0.48136 | 0.48136 | 0.0 | 4.51 Comm | 0.33459 | 0.33459 | 0.33459 | 0.0 | 3.13 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.02 Other | | 0.4735 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 1690311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690311 -311.96276 -311.96276 -107.20255 74.673518 20.327523 -416.60868 -311.96276 0 1690400 -311.96388 -311.96388 0.44505891 13.331368 -16.205031 4.2088394 -311.96388 0 1690500 -311.96391 -311.96391 3.0442979 3.3584678 1.6567794 4.1176464 -311.96391 0 1690600 -311.96391 -311.96391 -2.9012777 -1.9034795 -2.6608725 -4.139481 -311.96391 0 1690700 -311.96391 -311.96391 -0.043859877 0.34043509 -0.38473108 -0.087283636 -311.96391 0 1690765 -311.96391 -311.96391 -0.012757413 0.00028218793 0.02507931 -0.063633736 -311.96391 0 Loop time of 8.47013 on 1 procs for 454 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 = -311.96276108 -311.963912992 -311.963912992 Force two-norm initial, final = 0.533387 9.47206e-05 Force max component initial, final = 0.507084 7.74531e-05 Final line search alpha, max atom move = 1 7.74531e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3939 | 7.3939 | 7.3939 | 0.0 | 87.29 Neigh | 0.31989 | 0.31989 | 0.31989 | 0.0 | 3.78 Comm | 0.29072 | 0.29072 | 0.29072 | 0.0 | 3.43 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.01 Other | | 0.4643 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 88 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 : 1690765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690765 -312.0412 -312.0412 -145.363 142.85343 -34.548491 -544.39395 -312.0412 0 1690800 -312.04301 -312.04301 31.240719 40.733387 6.6845825 46.304189 -312.04301 0 1690900 -312.0432 -312.0432 4.6861924 9.3802429 4.0867958 0.59153829 -312.0432 0 1691000 -312.04321 -312.04321 -0.39069776 0.55987397 2.6767686 -4.4087359 -312.04321 0 1691100 -312.04322 -312.04322 1.5159394 0.5240818 1.3610708 2.6626657 -312.04322 0 1691200 -312.04322 -312.04322 0.14835107 0.22958308 0.075925335 0.13954479 -312.04322 0 1691300 -312.04322 -312.04322 -0.062648327 -0.068524188 0.19273026 -0.31215105 -312.04322 0 1691400 -312.04322 -312.04322 -0.031934833 0.056685319 -0.21384749 0.061357667 -312.04322 0 1691500 -312.04322 -312.04322 0.0020110881 0.019280169 -0.011601562 -0.0016453428 -312.04322 0 1691572 -312.04322 -312.04322 -0.00097339284 -0.0050234946 -0.010184403 0.012287719 -312.04322 0 Loop time of 14.6343 on 1 procs for 807 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 = -312.041199063 -312.04321594 -312.04321594 Force two-norm initial, final = 0.709255 2.04361e-05 Force max component initial, final = 0.662484 1.49535e-05 Final line search alpha, max atom move = 1 1.49535e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.065 | 13.065 | 13.065 | 0.0 | 89.28 Neigh | 0.42252 | 0.42252 | 0.42252 | 0.0 | 2.89 Comm | 0.33954 | 0.33954 | 0.33954 | 0.0 | 2.32 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 0.01 Other | | 0.8047 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 92 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 : 1691572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691572 -312.13668 -312.13668 -125.52116 220.5076 42.81072 -639.88179 -312.13668 0 1691600 -312.13913 -312.13913 25.635465 -36.811613 123.30395 -9.5859455 -312.13913 0 1691700 -312.13953 -312.13953 0.034014955 3.3429693 -3.0676231 -0.17330131 -312.13953 0 1691800 -312.13954 -312.13954 0.8467398 0.30670333 2.2401502 -0.0066341111 -312.13954 0 1691900 -312.13954 -312.13954 -0.83177337 0.40957135 -1.4582069 -1.4466846 -312.13954 0 1692000 -312.13954 -312.13954 0.013813308 -0.0047313328 0.022720232 0.023451026 -312.13954 0 1692100 -312.13954 -312.13954 0.01173343 0.0058853805 0.012754069 0.016560842 -312.13954 0 1692200 -312.13954 -312.13954 0.00014394357 0.00034065286 0.00016221155 -7.1033698e-05 -312.13954 0 1692300 -312.13954 -312.13954 -6.3824919e-06 -9.377968e-06 -2.7524254e-06 -7.0170823e-06 -312.13954 0 1692400 -312.13954 -312.13954 -2.0522468e-08 2.2566655e-08 -2.2063902e-08 -6.2070156e-08 -312.13954 0 1692500 -312.13954 -312.13954 -1.9828295e-09 -3.3935943e-09 1.4331996e-09 -3.9880938e-09 -312.13954 0 1692520 -312.13954 -312.13954 4.4361269e-09 -9.5785245e-11 1.1164241e-08 2.2399249e-09 -312.13954 0 Loop time of 17.0452 on 1 procs for 948 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 = -312.136681602 -312.139542124 -312.139542124 Force two-norm initial, final = 0.852059 1.40908e-11 Force max component initial, final = 0.778489 1.35801e-11 Final line search alpha, max atom move = 1 1.35801e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.453 | 15.453 | 15.453 | 0.0 | 90.66 Neigh | 0.48094 | 0.48094 | 0.48094 | 0.0 | 2.82 Comm | 0.23854 | 0.23854 | 0.23854 | 0.0 | 1.40 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.022528 | 0.022528 | 0.022528 | 0.0 | 0.13 Other | | 0.8496 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 1692520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692520 -312.24657 -312.24657 -141.69581 245.45719 59.690761 -730.23539 -312.24657 0 1692600 -312.2503 -312.2503 8.1018218 14.151942 -1.799122 11.952645 -312.2503 0 1692700 -312.25039 -312.25039 0.39236369 0.30676497 0.030904041 0.83942205 -312.25039 0 1692800 -312.25039 -312.25039 0.0087470704 0.59449058 -0.40203878 -0.1662106 -312.25039 0 1692900 -312.25039 -312.25039 -0.097015205 -0.025008925 -0.14287136 -0.12316533 -312.25039 0 1693000 -312.25039 -312.25039 -0.074021602 -0.075393205 -0.076185266 -0.070486334 -312.25039 0 1693100 -312.25039 -312.25039 -0.062010545 -0.058568898 -0.059642504 -0.067820234 -312.25039 0 1693200 -312.25039 -312.25039 -0.01359702 -0.011752912 0.0042038265 -0.033241973 -312.25039 0 1693300 -312.2504 -312.2504 -0.0014858615 0.010057439 -0.013295771 -0.0012192524 -312.2504 0 1693302 -312.2504 -312.2504 -0.0014502133 -0.0010859171 -0.00053924161 -0.0027254813 -312.2504 0 Loop time of 14.1345 on 1 procs for 782 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 = -312.246565889 -312.250395001 -312.250395001 Force two-norm initial, final = 0.971284 8.52888e-06 Force max component initial, final = 0.888208 3.31556e-06 Final line search alpha, max atom move = 1 3.31556e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.36 | 12.36 | 12.36 | 0.0 | 87.45 Neigh | 0.56157 | 0.56157 | 0.56157 | 0.0 | 3.97 Comm | 0.32315 | 0.32315 | 0.32315 | 0.0 | 2.29 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.038334 | 0.038334 | 0.038334 | 0.0 | 0.27 Other | | 0.851 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1693302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693302 -312.36825 -312.36825 -167.36579 254.68742 45.761745 -802.54652 -312.36825 0 1693400 -312.373 -312.373 -43.896118 -27.734529 -52.70691 -51.246914 -312.373 0 1693500 -312.37307 -312.37307 -1.6670695 4.3602252 -6.9982946 -2.3631392 -312.37307 0 1693600 -312.37307 -312.37307 0.06887194 -0.083144995 0.27304501 0.016715805 -312.37307 0 1693700 -312.37307 -312.37307 -0.029098448 0.0080393348 -0.020419481 -0.074915198 -312.37307 0 1693729 -312.37307 -312.37307 -0.013005923 -0.049035376 0.017174018 -0.0071564116 -312.37307 0 Loop time of 8.13434 on 1 procs for 427 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 = -312.368254686 -312.373072437 -312.373072437 Force two-norm initial, final = 1.0609 6.38659e-05 Force max component initial, final = 0.97591 5.95953e-05 Final line search alpha, max atom move = 1 5.95953e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9848 | 6.9848 | 6.9848 | 0.0 | 85.87 Neigh | 0.57562 | 0.57562 | 0.57562 | 0.0 | 7.08 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 1.38 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.01 Other | | 0.4606 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 1693729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693729 -312.49873 -312.49873 -189.12431 248.27279 32.818342 -848.46408 -312.49873 0 1693800 -312.50409 -312.50409 49.504258 49.65052 35.519894 63.342359 -312.50409 0 1693900 -312.50434 -312.50434 3.1030368 -4.9591851 5.2949726 8.9733228 -312.50434 0 1694000 -312.50436 -312.50436 -5.5916499 -4.6670652 -1.5221404 -10.585744 -312.50436 0 1694100 -312.50436 -312.50436 0.17399757 -0.42011925 0.032227986 0.90988397 -312.50436 0 1694200 -312.50436 -312.50436 0.08398154 0.38730653 0.12836356 -0.26372548 -312.50436 0 1694300 -312.50436 -312.50436 -0.17635098 -0.29163451 -0.038291381 -0.19912707 -312.50436 0 1694400 -312.50436 -312.50436 -0.0072498282 -0.029030419 -0.034459032 0.041739967 -312.50436 0 1694500 -312.50436 -312.50436 0.0052868266 0.0036381214 0.0039001538 0.0083222047 -312.50436 0 1694600 -312.50436 -312.50436 2.4713234e-06 0.00010287254 -8.1642763e-05 -1.3815808e-05 -312.50436 0 1694700 -312.50436 -312.50436 -9.0211116e-07 -2.1696756e-06 2.2671173e-07 -7.6336966e-07 -312.50436 0 1694708 -312.50436 -312.50436 -5.7007213e-07 -2.0236697e-06 -2.7668835e-06 3.0803367e-06 -312.50436 0 Loop time of 17.7769 on 1 procs for 979 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 = -312.498728157 -312.504358919 -312.504358919 Force two-norm initial, final = 1.1141 5.62253e-09 Force max component initial, final = 1.03142 3.74521e-09 Final line search alpha, max atom move = 1 3.74521e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.697 | 15.697 | 15.697 | 0.0 | 88.30 Neigh | 0.78983 | 0.78983 | 0.78983 | 0.0 | 4.44 Comm | 0.43326 | 0.43326 | 0.43326 | 0.0 | 2.44 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.043001 | 0.043001 | 0.043001 | 0.0 | 0.24 Other | | 0.8136 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 135 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694708 -312.63386 -312.63386 -191.84576 229.81225 118.38205 -923.73159 -312.63386 0 1694800 -312.64007 -312.64007 -22.226982 -23.581535 -9.0346422 -34.064769 -312.64007 0 1694900 -312.64034 -312.64034 1.8418829 8.2324191 -0.29577653 -2.4109938 -312.64034 0 1695000 -312.64035 -312.64035 1.4005719 0.22899282 1.1003699 2.872353 -312.64035 0 1695100 -312.64035 -312.64035 -0.038655729 1.4180863 0.58292761 -2.1169811 -312.64035 0 1695200 -312.64035 -312.64035 0.23481767 0.17213089 0.3177771 0.21454501 -312.64035 0 1695300 -312.64035 -312.64035 0.012249556 0.009969728 -0.00028246112 0.027061402 -312.64035 0 1695400 -312.64035 -312.64035 0.00018568718 -0.0063919017 -0.00082298831 0.0077719515 -312.64035 0 1695485 -312.64035 -312.64035 4.9497328e-06 2.7284876e-05 0.00012252631 -0.00013496199 -312.64035 0 Loop time of 14.4735 on 1 procs for 777 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 = -312.633856236 -312.640350317 -312.640350317 Force two-norm initial, final = 1.2028 2.71203e-07 Force max component initial, final = 1.12248 1.6404e-07 Final line search alpha, max atom move = 1 1.6404e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.516 | 12.516 | 12.516 | 0.0 | 86.48 Neigh | 0.81672 | 0.81672 | 0.81672 | 0.0 | 5.64 Comm | 0.34104 | 0.34104 | 0.34104 | 0.0 | 2.36 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.15 Other | | 0.777 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 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 : 1695485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695485 -312.76894 -312.76894 -161.46432 189.11225 163.46963 -836.97485 -312.76894 0 1695500 -312.77365 -312.77365 -33.173519 -45.490418 -131.77203 77.741892 -312.77365 0 1695600 -312.77475 -312.77475 1.2669032 10.141277 -25.108925 18.768358 -312.77475 0 1695700 -312.77477 -312.77477 1.6172077 -0.16734532 5.6786558 -0.65968741 -312.77477 0 1695800 -312.77477 -312.77477 -0.15587783 -1.642628 0.014644741 1.1603497 -312.77477 0 1695900 -312.77477 -312.77477 0.13297433 -0.18268373 0.27642217 0.30518456 -312.77477 0 1696000 -312.77477 -312.77477 -0.39143161 -0.54179132 -0.34146109 -0.29104242 -312.77477 0 1696100 -312.77477 -312.77477 -0.0081202977 0.16937768 -0.049853049 -0.14388553 -312.77477 0 1696200 -312.77477 -312.77477 -0.035289657 0.0035051442 -0.054069638 -0.055304477 -312.77477 0 1696300 -312.77477 -312.77477 -0.0032981267 0.0010403934 -0.013416808 0.0024820348 -312.77477 0 1696400 -312.77477 -312.77477 -4.4619601e-05 -7.4094761e-05 -3.8744863e-07 -5.9376594e-05 -312.77477 0 1696500 -312.77477 -312.77477 -5.3521249e-07 -4.7354928e-06 -4.0771856e-07 3.5375739e-06 -312.77477 0 1696553 -312.77477 -312.77477 -2.7246336e-07 -1.2968789e-07 -3.7136776e-07 -3.1633442e-07 -312.77477 0 Loop time of 19.3779 on 1 procs for 1068 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 = -312.768943354 -312.774770803 -312.774770803 Force two-norm initial, final = 1.10097 6.27217e-10 Force max component initial, final = 1.01662 4.50932e-10 Final line search alpha, max atom move = 1 4.50932e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.183 | 17.183 | 17.183 | 0.0 | 88.67 Neigh | 0.74765 | 0.74765 | 0.74765 | 0.0 | 3.86 Comm | 0.33712 | 0.33712 | 0.33712 | 0.0 | 1.74 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.0025201 | 0.0025201 | 0.0025201 | 0.0 | 0.01 Other | | 1.108 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1696553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696553 -312.89548 -312.89548 -149.60952 126.08299 198.29028 -773.20185 -312.89548 0 1696600 -312.90047 -312.90047 18.55665 -12.433993 29.230131 38.873812 -312.90047 0 1696700 -312.90075 -312.90075 2.4342957 2.1199284 2.9287261 2.2542327 -312.90075 0 1696800 -312.90075 -312.90075 2.1628741 2.1311469 2.8556974 1.5017781 -312.90075 0 1696900 -312.90075 -312.90075 -1.8781252 -1.1769061 -0.82650525 -3.6309644 -312.90075 0 1697000 -312.90075 -312.90075 0.08717802 0.0012264846 0.28841848 -0.028110908 -312.90075 0 1697100 -312.90075 -312.90075 0.0033168204 0.0059989555 0.016869843 -0.012918337 -312.90075 0 1697120 -312.90075 -312.90075 0.035042595 0.051767602 0.039525396 0.013834788 -312.90075 0 Loop time of 10.3957 on 1 procs for 567 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 = -312.895479235 -312.900754672 -312.900754672 Force two-norm initial, final = 1.01915 8.38125e-05 Force max component initial, final = 0.938837 6.28262e-05 Final line search alpha, max atom move = 1 6.28262e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1823 | 9.1823 | 9.1823 | 0.0 | 88.33 Neigh | 0.46975 | 0.46975 | 0.46975 | 0.0 | 4.52 Comm | 0.20499 | 0.20499 | 0.20499 | 0.0 | 1.97 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 0.537 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 85 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 : 1697120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697120 -313.00757 -313.00757 -211.80202 13.51551 227.16615 -876.08773 -313.00757 0 1697200 -313.0124 -313.0124 11.978615 7.7001446 39.78191 -11.546209 -313.0124 0 1697300 -313.01252 -313.01252 3.9094211 10.195975 -5.7620121 7.2943003 -313.01252 0 1697400 -313.01254 -313.01254 2.943591 2.4246075 3.5795143 2.8266512 -313.01254 0 1697500 -313.01254 -313.01254 0.024049017 0.018345869 0.14839355 -0.094592369 -313.01254 0 1697600 -313.01254 -313.01254 -0.05388391 -0.085323349 0.005707372 -0.082035752 -313.01254 0 1697700 -313.01254 -313.01254 -0.0032192087 -0.0050838413 -0.0016479204 -0.0029258645 -313.01254 0 1697800 -313.01254 -313.01254 -0.00013944478 -0.00037521015 -0.0003286917 0.0002855675 -313.01254 0 1697900 -313.01254 -313.01254 1.6541888e-10 6.8717091e-09 8.4016924e-09 -1.4777145e-08 -313.01254 0 1697909 -313.01254 -313.01254 1.1265998e-08 1.0363501e-08 1.2813023e-08 1.062147e-08 -313.01254 0 Loop time of 14.5237 on 1 procs for 789 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 = -313.00756765 -313.012538378 -313.012538378 Force two-norm initial, final = 1.12704 2.73853e-11 Force max component initial, final = 1.06343 1.55455e-11 Final line search alpha, max atom move = 1 1.55455e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.017 | 13.017 | 13.017 | 0.0 | 89.63 Neigh | 0.53287 | 0.53287 | 0.53287 | 0.0 | 3.67 Comm | 0.24908 | 0.24908 | 0.24908 | 0.0 | 1.72 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.042456 | 0.042456 | 0.042456 | 0.0 | 0.29 Other | | 0.682 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 1697909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697909 -313.10027 -313.10027 -214.82114 -123.71321 219.43078 -740.18098 -313.10027 0 1698000 -313.10405 -313.10405 -72.565536 -106.27391 -56.648209 -54.774492 -313.10405 0 1698100 -313.10416 -313.10416 -14.413634 -23.447668 2.1986957 -21.991929 -313.10416 0 1698200 -313.10417 -313.10417 2.1716441 1.7788701 1.8713426 2.8647196 -313.10417 0 1698300 -313.10417 -313.10417 0.58082152 0.25799261 0.91492438 0.56954759 -313.10417 0 1698400 -313.10417 -313.10417 0.46135432 0.71280487 0.20409173 0.46716635 -313.10417 0 1698500 -313.10417 -313.10417 -0.019116334 -0.036068155 0.021483713 -0.042764562 -313.10417 0 1698600 -313.10417 -313.10417 -0.045995772 -0.014343173 -0.037236412 -0.086407733 -313.10417 0 1698692 -313.10417 -313.10417 -0.0024446203 -0.0014076427 -0.0026112427 -0.0033149754 -313.10417 0 Loop time of 14.3349 on 1 procs for 783 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 = -313.100272355 -313.104166843 -313.104166843 Force two-norm initial, final = 0.97213 5.8034e-06 Force max component initial, final = 0.898188 4.02339e-06 Final line search alpha, max atom move = 1 4.02339e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.784 | 12.784 | 12.784 | 0.0 | 89.18 Neigh | 0.55305 | 0.55305 | 0.55305 | 0.0 | 3.86 Comm | 0.18682 | 0.18682 | 0.18682 | 0.0 | 1.30 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.01 Other | | 0.8086 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1698692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698692 -313.17016 -313.17016 -189.95343 -302.12466 207.65252 -475.38815 -313.17016 0 1698700 -313.17132 -313.17132 98.405332 134.55309 177.20239 -16.539485 -313.17132 0 1698800 -313.172 -313.172 8.2968772 14.048131 -0.95497684 11.797477 -313.172 0 1698900 -313.172 -313.172 -0.97157584 -2.0137202 -3.8830387 2.9820313 -313.172 0 1699000 -313.172 -313.172 0.0080815138 -0.19807018 0.1756582 0.046656528 -313.172 0 1699100 -313.172 -313.172 0.010446923 0.15431647 -0.062796149 -0.060179555 -313.172 0 1699200 -313.172 -313.172 0.0031258594 0.0092410083 -0.0098301805 0.0099667503 -313.172 0 1699300 -313.172 -313.172 2.5095826e-05 5.1932201e-05 6.4546955e-05 -4.1191677e-05 -313.172 0 1699400 -313.172 -313.172 -8.6453681e-08 1.8485815e-05 -1.9202248e-06 -1.6824951e-05 -313.172 0 1699500 -313.172 -313.172 -2.4120726e-09 1.1837e-09 3.8693458e-09 -1.2289264e-08 -313.172 0 Loop time of 14.4587 on 1 procs for 808 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 = -313.170157707 -313.172002486 -313.172002486 Force two-norm initial, final = 0.7447 2.44763e-11 Force max component initial, final = 0.576675 1.49082e-11 Final line search alpha, max atom move = 1 1.49082e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.855 | 12.855 | 12.855 | 0.0 | 88.91 Neigh | 0.38153 | 0.38153 | 0.38153 | 0.0 | 2.64 Comm | 0.28864 | 0.28864 | 0.28864 | 0.0 | 2.00 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.018137 | 0.018137 | 0.018137 | 0.0 | 0.13 Other | | 0.9151 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 69 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 : 1699500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699500 -313.21125 -313.21125 -49.586801 -247.0318 330.57161 -232.30022 -313.21125 0 1699600 -313.21183 -313.21183 5.7364256 10.192406 6.6640195 0.35285172 -313.21183 0 1699700 -313.21183 -313.21183 -1.984285 -1.7016781 -2.8267199 -1.4244568 -313.21183 0 1699800 -313.21183 -313.21183 -1.2998725 -2.0178284 -0.86345902 -1.0183299 -313.21183 0 1699900 -313.21183 -313.21183 0.041033715 0.30043455 -0.14157617 -0.035757243 -313.21183 0 1700000 -313.21183 -313.21183 0.0012055758 0.00081047464 0.0017291107 0.0010771423 -313.21183 0 1700100 -313.21183 -313.21183 0.00012272684 -0.00016089538 0.00051133941 1.7736499e-05 -313.21183 0 1700147 -313.21183 -313.21183 -3.2003272e-05 -0.00018964772 0.00019729898 -0.00010366108 -313.21183 0 Loop time of 11.6009 on 1 procs for 647 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 = -313.211249648 -313.211832419 -313.211832419 Force two-norm initial, final = 0.580561 3.84855e-07 Force max component initial, final = 0.400901 2.39179e-07 Final line search alpha, max atom move = 1 2.39179e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 90.96 Neigh | 0.21602 | 0.21602 | 0.21602 | 0.0 | 1.86 Comm | 0.18057 | 0.18057 | 0.18057 | 0.0 | 1.56 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.042469 | 0.042469 | 0.042469 | 0.0 | 0.37 Other | | 0.6094 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700147 -313.22357 -313.22357 -14.813587 -320.33549 344.94709 -69.052367 -313.22357 0 1700200 -313.22376 -313.22376 -0.71215961 -0.7037584 -0.29979337 -1.1329271 -313.22376 0 1700300 -313.22377 -313.22377 0.29417511 0.4955756 -0.35793318 0.7448829 -313.22377 0 1700400 -313.22377 -313.22377 0.765948 0.67123158 1.0349243 0.59168816 -313.22377 0 1700500 -313.22377 -313.22377 0.02808586 0.0815328 -0.028494169 0.031218948 -313.22377 0 1700600 -313.22377 -313.22377 0.010860082 -0.18599629 0.17589493 0.042681603 -313.22377 0 1700700 -313.22377 -313.22377 -0.02085377 -0.092409468 -0.017544096 0.047392252 -313.22377 0 1700800 -313.22377 -313.22377 0.0037049243 0.0040357783 -0.024735888 0.031814883 -313.22377 0 1700900 -313.22377 -313.22377 -8.8067039e-05 -1.1492095e-05 -0.00031964341 6.6934387e-05 -313.22377 0 1701000 -313.22377 -313.22377 5.2760506e-08 1.1096895e-06 3.9170002e-06 -4.8684082e-06 -313.22377 0 1701100 -313.22377 -313.22377 2.2095234e-09 1.6551544e-08 -2.2958916e-09 -7.6270822e-09 -313.22377 0 1701156 -313.22377 -313.22377 -3.480652e-09 -4.5079929e-09 -5.0946546e-09 -8.3930866e-10 -313.22377 0 Loop time of 17.7894 on 1 procs for 1009 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 = -313.223572842 -313.223766653 -313.223766653 Force two-norm initial, final = 0.577707 1.05097e-11 Force max component initial, final = 0.418306 6.17582e-12 Final line search alpha, max atom move = 1 6.17582e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.484 | 16.484 | 16.484 | 0.0 | 92.66 Neigh | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.86 Comm | 0.31863 | 0.31863 | 0.31863 | 0.0 | 1.79 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.038927 | 0.038927 | 0.038927 | 0.0 | 0.22 Other | | 0.7952 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 24 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 : 1701156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701156 -313.2119 -313.2119 15.204798 -367.92775 344.51402 69.028122 -313.2119 0 1701200 -313.21211 -313.21211 -0.97444314 -1.1286606 -1.8364219 0.041753151 -313.21211 0 1701300 -313.21211 -313.21211 -0.2853509 -0.0092941541 -0.6448458 -0.20191273 -313.21211 0 1701400 -313.21211 -313.21211 -0.33351823 0.2491501 -0.91992644 -0.32977834 -313.21211 0 1701500 -313.21211 -313.21211 -0.10241142 -0.35382139 -0.013776057 0.060363171 -313.21211 0 1701600 -313.21211 -313.21211 -0.0046813887 -0.0067842879 -0.0022739834 -0.0049858947 -313.21211 0 Loop time of 7.91268 on 1 procs for 444 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 = -313.211902869 -313.212108321 -313.212108321 Force two-norm initial, final = 0.617548 1.29026e-05 Force max component initial, final = 0.446165 8.23017e-06 Final line search alpha, max atom move = 1 8.23017e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4537 | 7.4537 | 7.4537 | 0.0 | 94.20 Neigh | 0.067321 | 0.067321 | 0.067321 | 0.0 | 0.85 Comm | 0.10218 | 0.10218 | 0.10218 | 0.0 | 1.29 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.01 Other | | 0.2883 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 12 Dangerous builds = 6 All done Total wall time: 8:05:31 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 Created orthogonal box = (0 0 0) to (4.97395 2.87171 135.995) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.63193 5.74342 7.03423 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 2 1 28 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -312.08893 -312.08893 1521.3642 -1346.4312 -1346.4312 7256.9549 -312.08893 0 100 -312.5485 -312.5485 -52.753258 -129.53673 57.412983 -86.136025 -312.5485 0 200 -312.55432 -312.55432 -14.899551 -6.6647858 -16.493676 -21.54019 -312.55432 0 300 -312.58414 -312.58414 1042.764 677.52312 690.02669 1760.7422 -312.58414 0 400 -313.12225 -313.12225 -201.74794 -364.03606 -55.451505 -185.75626 -313.12225 0 500 -313.17516 -313.17516 -1.4184978 275.28908 -250.89501 -28.649566 -313.17516 0 600 -313.19577 -313.19577 -373.70167 -341.15129 -791.25793 11.304219 -313.19577 0 700 -313.22001 -313.22001 -16.763522 2.5590013 -34.954751 -17.894816 -313.22001 0 800 -313.22615 -313.22615 4.2753588 74.097317 -54.758412 -6.5128292 -313.22615 0 900 -313.22855 -313.22855 105.87131 162.82225 24.990771 129.80092 -313.22855 0 1000 -313.23062 -313.23062 57.530344 56.296728 123.18614 -6.8918377 -313.23062 0 1100 -313.23364 -313.23364 -37.352173 -1.5769183 -59.94197 -50.537629 -313.23364 0 1200 -313.2339 -313.2339 -9.875356 16.798654 -23.120232 -23.304489 -313.2339 0 1300 -313.23438 -313.23438 -3.6212993 0.013740727 -15.738864 4.8612249 -313.23438 0 1400 -313.2344 -313.2344 -6.3307671 -5.4059806 -6.2142186 -7.3721022 -313.2344 0 1500 -313.23441 -313.23441 -1.0482309 -2.8817917 -0.63049374 0.36759284 -313.23441 0 1600 -313.23441 -313.23441 1.4183538 0.7210599 1.0311454 2.5028561 -313.23441 0 1700 -313.23441 -313.23441 2.1563228 2.2897949 3.2294342 0.94973941 -313.23441 0 1800 -313.23441 -313.23441 -0.53812755 -0.14092341 -1.443152 -0.030307225 -313.23441 0 1900 -313.23441 -313.23441 -0.89849368 -0.45864451 -1.3131263 -0.92371026 -313.23441 0 2000 -313.23442 -313.23442 -0.83039654 -1.1368537 -0.20943149 -1.1449044 -313.23442 0 2100 -313.23442 -313.23442 -0.13766005 0.085074068 -0.38324352 -0.11481068 -313.23442 0 2200 -313.23442 -313.23442 0.046708468 0.69725826 -0.00073998407 -0.55639287 -313.23442 0 2300 -313.23442 -313.23442 -0.10059234 -0.095261141 -0.15492827 -0.051587607 -313.23442 0 2400 -313.23442 -313.23442 0.010142438 0.0023403276 0.012958628 0.01512836 -313.23442 0 2500 -313.23442 -313.23442 0.000114976 -0.0023165831 0.003043226 -0.00038171487 -313.23442 0 2600 -313.23442 -313.23442 0.00012074815 0.00043022968 -0.00018176931 0.00011378408 -313.23442 0 2700 -313.23442 -313.23442 1.8642075e-05 2.0781519e-05 1.9034388e-05 1.6110318e-05 -313.23442 0 2800 -313.23442 -313.23442 1.4442478e-07 7.52681e-06 -8.0011992e-06 9.0766351e-07 -313.23442 0 2900 -313.23442 -313.23442 1.4035341e-07 6.623656e-07 -1.3149474e-06 1.073642e-06 -313.23442 0 2961 -313.23442 -313.23442 -1.4627743e-08 1.8136309e-07 -1.9527179e-07 -2.9974522e-08 -313.23442 0 Loop time of 57.5927 on 1 procs for 2961 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 = -312.088926644 -313.234415737 -313.234415737 Force two-norm initial, final = 9.82108 3.58559e-10 Force max component initial, final = 8.79852 2.36107e-10 Final line search alpha, max atom move = 1 2.36107e-10 Iterations, force evaluations = 2961 5917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.303 | 48.303 | 48.303 | 0.0 | 83.87 Neigh | 5.3664 | 5.3664 | 5.3664 | 0.0 | 9.32 Comm | 1.2556 | 1.2556 | 1.2556 | 0.0 | 2.18 Output | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.667 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 1003 Dangerous builds = 614 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2961 -312.08869 -312.08869 1477.5468 1790.882 -4404.1928 7045.9514 -312.08869 0 3000 -312.62434 -312.62434 -582.12405 -2841.1846 1197.362 -102.54951 -312.62434 0 3100 -313.13745 -313.13745 -700.23826 -1969.3741 -114.16913 -17.171514 -313.13745 0 3200 -313.21432 -313.21432 74.477169 155.75202 -37.592515 105.272 -313.21432 0 3300 -313.21988 -313.21988 -35.367949 -193.00117 -6.1711552 93.068478 -313.21988 0 3400 -313.22187 -313.22187 8.9145514 10.283338 7.6570769 8.8032388 -313.22187 0 3500 -313.22305 -313.22305 -19.429176 3.3467829 -2.2585044 -59.375807 -313.22305 0 3600 -313.22328 -313.22328 -10.021466 -38.998232 4.9000789 4.033755 -313.22328 0 3700 -313.22349 -313.22349 5.7596634 11.888711 4.7102842 0.67999517 -313.22349 0 3800 -313.22364 -313.22364 -3.9584614 -7.6246362 -3.7930831 -0.45766506 -313.22364 0 3900 -313.22365 -313.22365 -3.3096481 -3.3193063 1.2736707 -7.8833088 -313.22365 0 4000 -313.22366 -313.22366 -2.8587648 -1.4375081 -3.7706167 -3.3681695 -313.22366 0 4100 -313.22369 -313.22369 9.3133456 6.6939433 20.293355 0.95273796 -313.22369 0 4200 -313.22372 -313.22372 -1.9077957 -3.4920358 3.3796353 -5.6109867 -313.22372 0 4300 -313.22376 -313.22376 2.1186725 0.38658385 6.640256 -0.67082219 -313.22376 0 4400 -313.22377 -313.22377 -0.49719666 -0.082371259 -0.91261945 -0.49659928 -313.22377 0 4500 -313.22378 -313.22378 -0.35088942 -0.31512743 -0.61991291 -0.11762792 -313.22378 0 4600 -313.22378 -313.22378 -2.4180782 -1.5914447 -0.63079731 -5.0319928 -313.22378 0 4700 -313.22378 -313.22378 -0.057960628 -0.1219634 -0.25714733 0.20522884 -313.22378 0 4800 -313.22378 -313.22378 -0.26218266 -0.7750835 0.34375466 -0.35521913 -313.22378 0 4900 -313.22379 -313.22379 -0.082878707 -0.33829209 0.58647881 -0.49682284 -313.22379 0 5000 -313.22379 -313.22379 -0.1085368 -0.70112075 0.29909548 0.076414874 -313.22379 0 5100 -313.22379 -313.22379 -1.8122339 -0.90233849 -2.4902931 -2.0440702 -313.22379 0 5200 -313.22379 -313.22379 -0.04479531 -0.67635583 -0.009990514 0.55196042 -313.22379 0 5300 -313.22379 -313.22379 0.45799044 0.19681786 0.73961501 0.43753845 -313.22379 0 5400 -313.22379 -313.22379 -0.43751034 -0.12749299 -0.74003921 -0.44499881 -313.22379 0 5500 -313.22379 -313.22379 0.007981304 0.089929636 -0.0074248888 -0.058560835 -313.22379 0 5600 -313.22379 -313.22379 0.010753332 0.037176906 -0.057130745 0.052213837 -313.22379 0 5678 -313.22379 -313.22379 -0.047239032 -0.017978617 -0.082387596 -0.041350884 -313.22379 0 Loop time of 50.7471 on 1 procs for 2717 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 = -312.088694234 -313.223786123 -313.223786123 Force two-norm initial, final = 10.9069 0.000114431 Force max component initial, final = 8.5439 0.000100213 Final line search alpha, max atom move = 1 0.000100213 Iterations, force evaluations = 2717 5433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.806 | 43.806 | 43.806 | 0.0 | 86.32 Neigh | 3.1225 | 3.1225 | 3.1225 | 0.0 | 6.15 Comm | 1.0055 | 1.0055 | 1.0055 | 0.0 | 1.98 Output | 0.017429 | 0.017429 | 0.017429 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.796 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 557 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5678 -313.22347 -313.22347 0.36588956 -57.382816 56.667748 1.8127362 -313.22347 0 5700 -313.22347 -313.22347 -0.4297302 -1.3549974 -1.0407427 1.1065496 -313.22347 0 5800 -313.22347 -313.22347 0.31032061 0.36854799 0.12046105 0.44195278 -313.22347 0 5900 -313.22347 -313.22347 -0.024205613 0.050576222 -0.072555713 -0.050637349 -313.22347 0 6000 -313.22347 -313.22347 -0.0010743021 0.001175046 -0.00095192783 -0.0034460244 -313.22347 0 6100 -313.22347 -313.22347 7.6850208e-06 7.3783411e-06 6.4300494e-06 9.2466718e-06 -313.22347 0 6173 -313.22347 -313.22347 -8.2914109e-08 1.1275467e-07 1.3458256e-07 -4.9607956e-07 -313.22347 0 Loop time of 8.75565 on 1 procs for 495 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 = -313.223466498 -313.223470894 -313.223470894 Force two-norm initial, final = 0.09785 6.42301e-10 Force max component initial, final = 0.0695849 6.01567e-10 Final line search alpha, max atom move = 1 6.01567e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0756 | 8.0756 | 8.0756 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29013 | 0.29013 | 0.29013 | 0.0 | 3.31 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.02 Other | | 0.3883 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6173 -313.22254 -313.22254 1.1951915 -58.486063 56.631516 5.4401217 -313.22254 0 6200 -313.22254 -313.22254 0.23262444 0.87115675 -1.4470343 1.2737509 -313.22254 0 6300 -313.22254 -313.22254 -0.066413733 -0.14408411 -0.0052973134 -0.049859773 -313.22254 0 6400 -313.22254 -313.22254 -0.0031772706 -0.00079701619 -0.0038702268 -0.0048645689 -313.22254 0 6426 -313.22254 -313.22254 -1.4827509e-05 2.7188427e-05 0.00012255258 -0.00019422354 -313.22254 0 Loop time of 4.49229 on 1 procs for 253 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 = -313.222537094 -313.222541756 -313.222541756 Force two-norm initial, final = 0.0989858 4.84442e-07 Force max component initial, final = 0.0709228 2.35524e-07 Final line search alpha, max atom move = 1 2.35524e-07 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2778 | 4.2778 | 4.2778 | 0.0 | 95.22 Neigh | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.49 Comm | 0.048326 | 0.048326 | 0.048326 | 0.0 | 1.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.1435 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 6426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6426 -313.22102 -313.22102 1.9468296 -59.480084 56.447963 8.8726101 -313.22102 0 6500 -313.22102 -313.22102 -0.046157667 -0.094061101 0.042032972 -0.086444874 -313.22102 0 6600 -313.22102 -313.22102 -0.0045672941 -0.0062794666 -0.00081014659 -0.0066122691 -313.22102 0 6700 -313.22102 -313.22102 -9.4411728e-05 4.4337049e-05 -0.00011286588 -0.00021470635 -313.22102 0 6800 -313.22102 -313.22102 -1.6735728e-05 6.4045602e-05 -0.00011318544 -1.0673479e-06 -313.22102 0 6900 -313.22102 -313.22102 -1.5340146e-07 -3.076368e-08 -2.6121639e-07 -1.682243e-07 -313.22102 0 6954 -313.22102 -313.22102 8.3564836e-10 -1.2692299e-09 8.3320538e-09 -4.5558788e-09 -313.22102 0 Loop time of 9.22239 on 1 procs for 528 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 = -313.221019234 -313.221024335 -313.221024335 Force two-norm initial, final = 0.100091 1.34784e-11 Force max component initial, final = 0.0721283 1.01033e-11 Final line search alpha, max atom move = 1 1.01033e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5622 | 8.5622 | 8.5622 | 0.0 | 92.84 Neigh | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.02 Comm | 0.080422 | 0.080422 | 0.080422 | 0.0 | 0.87 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.01 Other | | 0.5766 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 6954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6954 -313.21894 -313.21894 2.6667811 -60.345656 56.199512 12.146487 -313.21894 0 7000 -313.21895 -313.21895 0.065384309 -0.47905866 -1.0631281 1.7383397 -313.21895 0 7100 -313.21895 -313.21895 0.00050153035 -0.00073709788 0.00055063624 0.0016910527 -313.21895 0 7200 -313.21895 -313.21895 2.9036026e-06 -3.6972394e-06 -3.4007104e-06 1.5808757e-05 -313.21895 0 7300 -313.21895 -313.21895 2.237181e-08 2.0281053e-08 2.4457715e-08 2.2376662e-08 -313.21895 0 7400 -313.21895 -313.21895 -3.3366499e-08 -1.9116386e-08 -4.1695986e-08 -3.9287126e-08 -313.21895 0 7495 -313.21895 -313.21895 3.7333737e-09 -5.6676058e-10 3.9302572e-09 7.8366244e-09 -313.21895 0 Loop time of 9.46379 on 1 procs for 541 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 = -313.218939638 -313.218945327 -313.218945327 Force two-norm initial, final = 0.101189 1.07216e-11 Force max component initial, final = 0.0731781 9.50303e-12 Final line search alpha, max atom move = 1 9.50303e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.879 | 8.879 | 8.879 | 0.0 | 93.82 Neigh | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.22 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 1.74 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.23 Other | | 0.3777 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 7495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7495 -313.21633 -313.21633 3.3538525 -61.081925 55.88722 15.256263 -313.21633 0 7500 -313.21633 -313.21633 -8.0355606 -2.1929935 -5.0413083 -16.87238 -313.21633 0 7600 -313.21633 -313.21633 0.0015658714 0.090284466 -0.082574475 -0.0030123771 -313.21633 0 7700 -313.21633 -313.21633 0.072095927 0.070491525 5.9795721e-05 0.14573646 -313.21633 0 7753 -313.21633 -313.21633 0.0046229024 0.0025255235 0.016758448 -0.0054152641 -313.21633 0 Loop time of 4.56359 on 1 procs for 258 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 = -313.21632595 -313.216332345 -313.216332345 Force two-norm initial, final = 0.10225 2.65951e-05 Force max component initial, final = 0.0740712 2.03211e-05 Final line search alpha, max atom move = 1 2.03211e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3022 | 4.3022 | 4.3022 | 0.0 | 94.27 Neigh | 0.02377 | 0.02377 | 0.02377 | 0.0 | 0.52 Comm | 0.075416 | 0.075416 | 0.075416 | 0.0 | 1.65 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.01 Other | | 0.1615 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 7753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7753 -313.21321 -313.21321 4.0116818 -61.685841 55.528381 18.192505 -313.21321 0 7800 -313.21321 -313.21321 -0.40566744 -0.37590396 -0.96509516 0.12399679 -313.21321 0 7900 -313.21321 -313.21321 -0.17062144 -0.18300043 -0.24922846 -0.07963544 -313.21321 0 8000 -313.21321 -313.21321 0.002837145 0.00088168282 0.0046243458 0.0030054064 -313.21321 0 8020 -313.21321 -313.21321 -0.0015618763 -0.010615966 0.0090527293 -0.003122392 -313.21321 0 Loop time of 4.68503 on 1 procs for 267 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 = -313.213206601 -313.213213785 -313.213213785 Force two-norm initial, final = 0.103257 1.783e-05 Force max component initial, final = 0.0748039 1.28744e-05 Final line search alpha, max atom move = 1 1.28744e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2935 | 4.2935 | 4.2935 | 0.0 | 91.64 Neigh | 0.041852 | 0.041852 | 0.041852 | 0.0 | 0.89 Comm | 0.035384 | 0.035384 | 0.035384 | 0.0 | 0.76 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Other | | 0.3135 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 8020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8020 -313.20961 -313.20961 4.6240449 -62.176352 55.083412 20.965075 -313.20961 0 8100 -313.20962 -313.20962 0.27953147 0.2519776 0.16518606 0.42143075 -313.20962 0 8200 -313.20962 -313.20962 0.0011624028 0.0037901978 -0.0069696122 0.0066666226 -313.20962 0 8300 -313.20962 -313.20962 -0.00029688893 0.00050902453 -0.0016062646 0.00020657331 -313.20962 0 8400 -313.20962 -313.20962 1.166289e-06 -4.5663495e-05 0.00010439972 -5.5237355e-05 -313.20962 0 8454 -313.20962 -313.20962 1.1866049e-09 8.0992977e-09 -8.372877e-08 7.9189287e-08 -313.20962 0 Loop time of 7.73669 on 1 procs for 434 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 = -313.209610615 -313.209618679 -313.209618679 Force two-norm initial, final = 0.104173 1.43441e-10 Force max component initial, final = 0.0753991 1.0153e-10 Final line search alpha, max atom move = 1 1.0153e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1509 | 7.1509 | 7.1509 | 0.0 | 92.43 Neigh | 0.005512 | 0.005512 | 0.005512 | 0.0 | 0.07 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 1.42 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.28 Other | | 0.4484 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 8454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8454 -313.20557 -313.20557 5.208779 -62.513787 54.575933 23.564191 -313.20557 0 8500 -313.20558 -313.20558 -1.0090828 0.78103108 -1.1851504 -2.6231291 -313.20558 0 8600 -313.20558 -313.20558 0.094815714 0.18802665 0.095966726 0.00045376413 -313.20558 0 8700 -313.20558 -313.20558 0.0048466704 0.01091392 0.00098958141 0.0026365102 -313.20558 0 8800 -313.20558 -313.20558 0.0001030132 0.0017537696 -0.00046078311 -0.00098394687 -313.20558 0 8900 -313.20558 -313.20558 -5.7103476e-08 -5.7536518e-08 -7.252516e-08 -4.124875e-08 -313.20558 0 8948 -313.20558 -313.20558 -2.36468e-10 1.6331622e-08 -3.7396777e-08 2.0355751e-08 -313.20558 0 Loop time of 8.65019 on 1 procs for 494 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 = -313.205567591 -313.205576557 -313.205576557 Force two-norm initial, final = 0.10496 6.87409e-11 Force max component initial, final = 0.0758088 4.53479e-11 Final line search alpha, max atom move = 1 4.53479e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0343 | 8.0343 | 8.0343 | 0.0 | 92.88 Neigh | 0.025582 | 0.025582 | 0.025582 | 0.0 | 0.30 Comm | 0.17719 | 0.17719 | 0.17719 | 0.0 | 2.05 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.02 Other | | 0.411 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8948 -313.20111 -313.20111 5.7560778 -62.733712 54.017949 25.983996 -313.20111 0 9000 -313.20112 -313.20112 -1.2783032 0.7777921 -2.9056585 -1.7070432 -313.20112 0 9100 -313.20112 -313.20112 -0.027262378 -0.03759848 0.0052133983 -0.049402052 -313.20112 0 9200 -313.20112 -313.20112 -0.019559301 -0.018106136 -0.03105627 -0.0095154971 -313.20112 0 9300 -313.20112 -313.20112 -3.5016748e-05 0.00051577491 -0.00021874088 -0.00040208428 -313.20112 0 9400 -313.20112 -313.20112 1.8372056e-08 1.7707426e-08 -1.9794634e-08 5.7203376e-08 -313.20112 0 9500 -313.20112 -313.20112 -4.3424559e-09 -2.0632329e-09 1.0185329e-08 -2.1149463e-08 -313.20112 0 9544 -313.20112 -313.20112 4.5214786e-09 4.7679562e-09 1.0293234e-08 -1.4967541e-09 -313.20112 0 Loop time of 10.464 on 1 procs for 596 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 = -313.20110743 -313.20111732 -313.20111732 Force two-norm initial, final = 0.105638 1.39658e-11 Force max component initial, final = 0.076076 1.24818e-11 Final line search alpha, max atom move = 1 1.24818e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5833 | 9.5833 | 9.5833 | 0.0 | 91.58 Neigh | 0.0052102 | 0.0052102 | 0.0052102 | 0.0 | 0.05 Comm | 0.25267 | 0.25267 | 0.25267 | 0.0 | 2.41 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.21 Other | | 0.6008 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -313.19626 -313.19626 6.2671256 -62.826699 53.401817 28.226259 -313.19626 0 9600 -313.19627 -313.19627 0.89911252 1.4299202 3.2195162 -1.9520989 -313.19627 0 9700 -313.19627 -313.19627 -0.0070203635 -0.02184473 -0.017966964 0.018750602 -313.19627 0 9800 -313.19627 -313.19627 0.0024661031 0.00021558182 -0.00083038578 0.0080131132 -313.19627 0 9863 -313.19627 -313.19627 -0.0011088452 -0.0005819374 -6.5210351e-05 -0.0026793879 -313.19627 0 Loop time of 5.69567 on 1 procs for 319 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 = -313.196260296 -313.196271103 -313.196271103 Force two-norm initial, final = 0.106174 3.35992e-06 Force max component initial, final = 0.0761893 3.24923e-06 Final line search alpha, max atom move = 1 3.24923e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1729 | 5.1729 | 5.1729 | 0.0 | 90.82 Neigh | 0.047813 | 0.047813 | 0.047813 | 0.0 | 0.84 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 1.77 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.3732 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9863 -313.19106 -313.19106 6.7405818 -62.794889 52.729025 30.28761 -313.19106 0 9900 -313.19107 -313.19107 1.8875724 -0.2217632 5.8392057 0.045274648 -313.19107 0 10000 -313.19107 -313.19107 0.088280723 0.24845801 0.042646518 -0.026262359 -313.19107 0 10100 -313.19107 -313.19107 0.013678849 0.016435998 0.019092289 0.0055082611 -313.19107 0 10168 -313.19107 -313.19107 -0.00073531964 0.0028079947 -0.0018123535 -0.0032016001 -313.19107 0 Loop time of 5.41894 on 1 procs for 305 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 = -313.191056464 -313.191068166 -313.191068166 Force two-norm initial, final = 0.106557 6.70354e-06 Force max component initial, final = 0.0761514 3.88254e-06 Final line search alpha, max atom move = 1 3.88254e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9596 | 4.9596 | 4.9596 | 0.0 | 91.52 Neigh | 0.041772 | 0.041772 | 0.041772 | 0.0 | 0.77 Comm | 0.093469 | 0.093469 | 0.093469 | 0.0 | 1.72 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.01 Other | | 0.3232 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10168 -313.18553 -313.18553 7.1789376 -62.63556 51.999581 32.172792 -313.18553 0 10200 -313.18554 -313.18554 -0.20305318 0.54185288 -0.30742683 -0.84358558 -313.18554 0 10300 -313.18554 -313.18554 0.08142299 -0.72874806 0.96365867 0.0093583642 -313.18554 0 10400 -313.18554 -313.18554 -0.068256749 -0.26606069 0.12052428 -0.059233843 -313.18554 0 10480 -313.18554 -313.18554 0.0013535513 0.062703777 -0.024533508 -0.034109615 -313.18554 0 Loop time of 5.51741 on 1 procs for 312 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 = -313.185526215 -313.185538766 -313.185538766 Force two-norm initial, final = 0.106772 0.000103564 Force max component initial, final = 0.0759589 7.60471e-05 Final line search alpha, max atom move = 1 7.60471e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1783 | 5.1783 | 5.1783 | 0.0 | 93.85 Neigh | 0.025547 | 0.025547 | 0.025547 | 0.0 | 0.46 Comm | 0.09796 | 0.09796 | 0.09796 | 0.0 | 1.78 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.02 Other | | 0.2144 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10480 -313.18011 -313.18011 87.465023 96.040586 67.408812 98.945671 -313.18011 0 10500 -313.18016 -313.18016 -5.6782584 -6.3604976 -3.1583117 -7.5159658 -313.18016 0 10600 -313.18018 -313.18018 -1.5429134 0.98812445 -1.3761122 -4.2407526 -313.18018 0 10700 -313.18018 -313.18018 -0.92812408 -0.70840962 -1.4441044 -0.63185821 -313.18018 0 10800 -313.18018 -313.18018 0.15702354 0.25886876 0.078798752 0.1334031 -313.18018 0 10900 -313.18018 -313.18018 0.0052448866 -0.005484243 -0.0085021476 0.02972105 -313.18018 0 11000 -313.18018 -313.18018 0.0056329201 0.006338781 0.006550253 0.0040097262 -313.18018 0 11100 -313.18018 -313.18018 0.0001163752 0.00028150947 0.00025159113 -0.000183975 -313.18018 0 11200 -313.18018 -313.18018 -1.0434625e-05 -1.0485899e-05 -1.0298014e-05 -1.0519963e-05 -313.18018 0 11264 -313.18018 -313.18018 2.4508906e-08 -3.2870607e-08 -1.5592323e-07 2.6232055e-07 -313.18018 0 Loop time of 13.85 on 1 procs for 784 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 = -313.180108642 -313.180179128 -313.180179128 Force two-norm initial, final = 0.187563 3.73408e-10 Force max component initial, final = 0.119994 3.18144e-10 Final line search alpha, max atom move = 1 3.18144e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.832 | 12.832 | 12.832 | 0.0 | 92.65 Neigh | 0.15387 | 0.15387 | 0.15387 | 0.0 | 1.11 Comm | 0.21763 | 0.21763 | 0.21763 | 0.0 | 1.57 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.01 Other | | 0.6441 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 11264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11264 -313.17458 -313.17458 6.8359077 -63.66682 49.9116 34.262944 -313.17458 0 11300 -313.1746 -313.1746 -0.6260684 -0.59519996 3.7449988 -5.028004 -313.1746 0 11400 -313.1746 -313.1746 0.018141515 0.10364044 -0.99778327 0.94856737 -313.1746 0 11500 -313.1746 -313.1746 -0.048556677 -0.14478899 -0.065258673 0.064377631 -313.1746 0 11600 -313.1746 -313.1746 -0.0012471719 -0.001115262 -0.0008370869 -0.0017891668 -313.1746 0 11700 -313.1746 -313.1746 -8.3090248e-09 -2.6010131e-08 -2.4233185e-08 2.5316241e-08 -313.1746 0 11738 -313.1746 -313.1746 1.2827973e-08 -1.1232575e-07 8.4366326e-08 6.6443345e-08 -313.1746 0 Loop time of 8.3854 on 1 procs for 474 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 = -313.174582914 -313.17459666 -313.17459666 Force two-norm initial, final = 0.107275 1.9011e-10 Force max component initial, final = 0.0772191 1.36246e-10 Final line search alpha, max atom move = 1 1.36246e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7181 | 7.7181 | 7.7181 | 0.0 | 92.04 Neigh | 0.027645 | 0.027645 | 0.027645 | 0.0 | 0.33 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 1.57 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.01 Other | | 0.5066 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11738 -313.16876 -313.16876 7.1784928 -63.139332 49.041478 35.633332 -313.16876 0 11800 -313.16877 -313.16877 0.090081299 -0.90493021 0.45101433 0.72415978 -313.16877 0 11900 -313.16877 -313.16877 -0.051252049 -0.086727893 -0.011104965 -0.055923289 -313.16877 0 12000 -313.16877 -313.16877 -0.05161247 0.063946863 -0.16082453 -0.057959739 -313.16877 0 12100 -313.16877 -313.16877 -0.0027944394 0.01085724 -0.0099255043 -0.0093150545 -313.16877 0 12200 -313.16877 -313.16877 -3.5780155e-05 -5.5161146e-05 -5.8152179e-06 -4.6364102e-05 -313.16877 0 12300 -313.16877 -313.16877 6.5929052e-09 1.4756997e-08 2.1384265e-08 -1.6362546e-08 -313.16877 0 12400 -313.16877 -313.16877 3.9555558e-09 2.4157051e-09 2.8931147e-09 6.5578477e-09 -313.16877 0 12406 -313.16877 -313.16877 4.2842451e-09 7.5706533e-09 3.3041827e-09 1.9778993e-09 -313.16877 0 Loop time of 11.8443 on 1 procs for 668 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.168756111 -313.168770492 -313.168770492 Force two-norm initial, final = 0.106937 1.15735e-11 Force max component initial, final = 0.0765801 9.18291e-12 Final line search alpha, max atom move = 1 9.18291e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 91.38 Neigh | 0.025516 | 0.025516 | 0.025516 | 0.0 | 0.22 Comm | 0.24847 | 0.24847 | 0.24847 | 0.0 | 2.10 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.01 Other | | 0.7444 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12406 -313.16277 -313.16277 34.284361 -0.30893844 59.02016 44.141861 -313.16277 0 12500 -313.16279 -313.16279 1.0451367 1.318279 2.7232108 -0.9060796 -313.16279 0 12600 -313.16279 -313.16279 0.19320766 -0.44277196 0.88651055 0.1358844 -313.16279 0 12700 -313.16279 -313.16279 0.0080263404 -0.015490047 -0.011302132 0.0508712 -313.16279 0 12800 -313.16279 -313.16279 -0.00039900053 0.0037505863 -0.0034481356 -0.0014994523 -313.16279 0 12900 -313.16279 -313.16279 -7.0566068e-08 3.8794473e-08 -8.7317099e-08 -1.6317558e-07 -313.16279 0 13000 -313.16279 -313.16279 7.3963915e-10 5.7472846e-11 -2.4239473e-09 4.5853919e-09 -313.16279 0 13066 -313.16279 -313.16279 -4.493589e-11 -3.7146738e-10 -1.6092297e-09 1.8458894e-09 -313.16279 0 Loop time of 11.7511 on 1 procs for 660 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 = -313.162772076 -313.162789987 -313.162789987 Force two-norm initial, final = 0.0908213 3.58982e-12 Force max component initial, final = 0.0715847 2.23891e-12 Final line search alpha, max atom move = 1 2.23891e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 92.61 Neigh | 0.072159 | 0.072159 | 0.072159 | 0.0 | 0.61 Comm | 0.30128 | 0.30128 | 0.30128 | 0.0 | 2.56 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.01 Other | | 0.4934 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 13066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13066 -313.15673 -313.15673 7.3573706 -62.56908 46.922737 37.718455 -313.15673 0 13100 -313.15674 -313.15674 1.9343566 -0.15710175 5.2759301 0.68424154 -313.15674 0 13200 -313.15675 -313.15675 0.36332052 0.37851082 0.3564663 0.35498442 -313.15675 0 13300 -313.15675 -313.15675 0.049324088 -0.10916746 0.16899877 0.088140948 -313.15675 0 13400 -313.15675 -313.15675 0.043386277 0.095234583 -0.051149789 0.086074037 -313.15675 0 13468 -313.15675 -313.15675 -0.0027788264 -0.0052893822 -0.0018292427 -0.0012178543 -313.15675 0 Loop time of 7.01758 on 1 procs for 402 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 = -313.156729814 -313.156745159 -313.156745159 Force two-norm initial, final = 0.106184 1.96622e-05 Force max component initial, final = 0.0758926 6.41616e-06 Final line search alpha, max atom move = 1 6.41616e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3391 | 6.3391 | 6.3391 | 0.0 | 90.33 Neigh | 0.0069284 | 0.0069284 | 0.0069284 | 0.0 | 0.10 Comm | 0.2263 | 0.2263 | 0.2263 | 0.0 | 3.22 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.4438 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 13468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13468 -313.15052 -313.15052 7.5967231 -61.706092 45.918071 38.578191 -313.15052 0 13500 -313.15054 -313.15054 -5.4369132 -5.4644096 -9.7191569 -1.1271729 -313.15054 0 13600 -313.15054 -313.15054 -0.53148305 -0.51488519 -0.19208646 -0.8874775 -313.15054 0 13700 -313.15054 -313.15054 0.016880188 0.13425987 0.020325191 -0.1039445 -313.15054 0 13800 -313.15054 -313.15054 0.053262329 0.10449217 0.04515072 0.010144094 -313.15054 0 13900 -313.15054 -313.15054 0.0016999627 0.0049299941 -0.0016515006 0.0018213946 -313.15054 0 13943 -313.15054 -313.15054 0.0009648149 0.00071929959 0.0011590622 0.0010160829 -313.15054 0 Loop time of 8.35695 on 1 procs for 475 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 = -313.150524449 -313.150540141 -313.150540141 Force two-norm initial, final = 0.105281 2.0861e-06 Force max component initial, final = 0.0748466 1.40584e-06 Final line search alpha, max atom move = 1 1.40584e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7987 | 7.7987 | 7.7987 | 0.0 | 93.32 Neigh | 0.024101 | 0.024101 | 0.024101 | 0.0 | 0.29 Comm | 0.11514 | 0.11514 | 0.11514 | 0.0 | 1.38 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.01 Other | | 0.4177 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 13943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13943 -313.14425 -313.14425 61.516947 36.372755 50.339913 97.838174 -313.14425 0 14000 -313.1443 -313.1443 1.5385713 -3.4717513 4.5914466 3.4960185 -313.1443 0 14100 -313.14431 -313.14431 2.0256069 4.2600985 1.1992979 0.61742439 -313.14431 0 14200 -313.14431 -313.14431 1.3945683 1.4425474 2.3455538 0.39560387 -313.14431 0 14300 -313.14431 -313.14431 -0.024468685 -0.074363492 -0.049444025 0.050401462 -313.14431 0 14400 -313.14431 -313.14431 -0.054705352 -0.0090650317 -0.052281602 -0.10276942 -313.14431 0 14500 -313.14431 -313.14431 -0.010952519 0.037891103 -0.0045183839 -0.066230275 -313.14431 0 14590 -313.14431 -313.14431 -0.0041640477 -0.0020956747 -0.00016964003 -0.010226828 -313.14431 0 Loop time of 11.4361 on 1 procs for 647 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 = -313.144249415 -313.144308984 -313.144308984 Force two-norm initial, final = 0.142186 2.01615e-05 Force max component initial, final = 0.118674 1.24051e-05 Final line search alpha, max atom move = 1 1.24051e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 92.68 Neigh | 0.13972 | 0.13972 | 0.13972 | 0.0 | 1.22 Comm | 0.097116 | 0.097116 | 0.097116 | 0.0 | 0.85 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.01 Other | | 0.5988 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 28 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 : 14590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14590 -313.13818 -313.13818 7.2571847 -60.547616 43.553265 38.765905 -313.13818 0 14600 -313.1382 -313.1382 5.4494836 7.7895115 9.8076769 -1.2487374 -313.1382 0 14700 -313.1382 -313.1382 -0.81831746 -0.9581755 -0.47868654 -1.0180903 -313.1382 0 14800 -313.1382 -313.1382 -0.07533163 -0.24500075 0.120375 -0.10136915 -313.1382 0 14900 -313.1382 -313.1382 -0.026267151 -0.092908467 0.042332208 -0.028225195 -313.1382 0 15000 -313.1382 -313.1382 0.0019951013 0.0021924237 0.0023117143 0.0014811658 -313.1382 0 15100 -313.1382 -313.1382 2.5368869e-06 -9.8038763e-07 6.8231581e-06 1.7678901e-06 -313.1382 0 15200 -313.1382 -313.1382 7.2210333e-09 5.4840076e-08 -5.7195726e-08 2.401875e-08 -313.1382 0 15300 -313.1382 -313.1382 -3.6994816e-10 -7.1742267e-09 1.1222542e-09 4.942128e-09 -313.1382 0 15309 -313.1382 -313.1382 -1.2735585e-09 3.3959883e-09 -8.8865509e-09 1.6698873e-09 -313.1382 0 Loop time of 12.5489 on 1 procs for 719 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.138184442 -313.138200207 -313.138200207 Force two-norm initial, final = 0.102931 2.6037e-11 Force max component initial, final = 0.0734481 1.07796e-11 Final line search alpha, max atom move = 1 1.07796e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.646 | 11.646 | 11.646 | 0.0 | 92.81 Neigh | 0.065761 | 0.065761 | 0.065761 | 0.0 | 0.52 Comm | 0.15297 | 0.15297 | 0.15297 | 0.0 | 1.22 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.02 Other | | 0.6817 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15309 -313.13199 -313.13199 7.4116081 -59.371478 42.437187 39.169116 -313.13199 0 15400 -313.13201 -313.13201 -1.044361 -0.90953945 -2.1013428 -0.12220068 -313.13201 0 15500 -313.13201 -313.13201 -0.19213564 -0.45527549 -0.31581063 0.19467921 -313.13201 0 15600 -313.13201 -313.13201 0.24379951 0.1755462 0.15855885 0.39729349 -313.13201 0 15700 -313.13201 -313.13201 0.017932077 -0.048726187 0.025564155 0.076958264 -313.13201 0 15800 -313.13201 -313.13201 -0.00033768567 -0.00032015753 -0.00031521095 -0.00037768852 -313.13201 0 15900 -313.13201 -313.13201 1.453422e-05 1.8252452e-05 7.346239e-06 1.8003968e-05 -313.13201 0 15948 -313.13201 -313.13201 -6.8340501e-08 4.0391039e-07 -1.6458284e-07 -4.4434905e-07 -313.13201 0 Loop time of 11.3145 on 1 procs for 639 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 = -313.131992058 -313.132007844 -313.132007844 Force two-norm initial, final = 0.101465 7.70431e-10 Force max component initial, final = 0.0720221 5.3902e-10 Final line search alpha, max atom move = 1 5.3902e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.188 | 10.188 | 10.188 | 0.0 | 90.04 Neigh | 0.061416 | 0.061416 | 0.061416 | 0.0 | 0.54 Comm | 0.18939 | 0.18939 | 0.18939 | 0.0 | 1.67 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.01 Other | | 0.8739 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15948 -313.12583 -313.12583 -19.593795 -109.67206 41.284567 9.6061088 -313.12583 0 16000 -313.12585 -313.12585 0.013692428 0.036010344 0.082898381 -0.077831442 -313.12585 0 16100 -313.12585 -313.12585 0.2501607 0.37498553 -0.10973262 0.48522919 -313.12585 0 16200 -313.12585 -313.12585 0.18694051 0.11015521 0.080255426 0.37041088 -313.12585 0 16300 -313.12585 -313.12585 0.27260033 0.73942882 0.75897768 -0.6806055 -313.12585 0 16400 -313.12585 -313.12585 -0.0021384353 0.48874734 -0.70151586 0.20635321 -313.12585 0 16500 -313.12585 -313.12585 0.048240257 0.10758965 0.019784589 0.017346533 -313.12585 0 16600 -313.12585 -313.12585 -0.0064068481 -0.044605717 0.11491999 -0.089534815 -313.12585 0 16700 -313.12585 -313.12585 0.00086582893 -0.005109539 0.0047372116 0.0029698142 -313.12585 0 16800 -313.12585 -313.12585 4.363063e-06 2.3455329e-05 -2.325291e-05 1.288677e-05 -313.12585 0 16900 -313.12585 -313.12585 7.2208635e-08 8.0996523e-07 3.6614535e-07 -9.5948468e-07 -313.12585 0 17000 -313.12585 -313.12585 -1.4901744e-08 -1.9593954e-09 -2.1142121e-09 -4.0631624e-08 -313.12585 0 17100 -313.12585 -313.12585 2.901753e-10 -1.8998673e-09 -1.4565856e-09 4.2269789e-09 -313.12585 0 17136 -313.12585 -313.12585 1.3214586e-09 8.4861265e-10 5.7201703e-11 3.0585615e-09 -313.12585 0 Loop time of 20.9321 on 1 procs for 1188 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 = -313.125833684 -313.125849666 -313.125849666 Force two-norm initial, final = 0.14317 4.27665e-12 Force max component initial, final = 0.133042 3.71016e-12 Final line search alpha, max atom move = 1 3.71016e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.392 | 19.392 | 19.392 | 0.0 | 92.64 Neigh | 0.023923 | 0.023923 | 0.023923 | 0.0 | 0.11 Comm | 0.41017 | 0.41017 | 0.41017 | 0.0 | 1.96 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.019387 | 0.019387 | 0.019387 | 0.0 | 0.09 Other | | 1.086 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 17136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17136 -313.11971 -313.11971 7.2531488 -57.429919 40.160125 39.029241 -313.11971 0 17200 -313.11973 -313.11973 -0.077211973 -0.034872719 -0.21436527 0.01760207 -313.11973 0 17300 -313.11973 -313.11973 -0.12142933 -0.04288587 -0.18723599 -0.13416613 -313.11973 0 17382 -313.11973 -313.11973 0.011612696 0.057227959 0.020628772 -0.043018643 -313.11973 0 Loop time of 4.3741 on 1 procs for 246 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 = -313.119711273 -313.119726705 -313.119726705 Force two-norm initial, final = 0.0983281 0.000103734 Force max component initial, final = 0.0696658 6.94252e-05 Final line search alpha, max atom move = 1 6.94252e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0005 | 4.0005 | 4.0005 | 0.0 | 91.46 Neigh | 0.0052021 | 0.0052021 | 0.0052021 | 0.0 | 0.12 Comm | 0.054758 | 0.054758 | 0.054758 | 0.0 | 1.25 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.01 Other | | 0.3129 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 17382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17382 -313.11358 -313.11358 7.3179433 -55.93256 38.959653 38.926737 -313.11358 0 17400 -313.1136 -313.1136 -2.3879062 0.84833141 1.3878043 -9.3998544 -313.1136 0 17500 -313.1136 -313.1136 0.072909189 0.12785974 0.30493599 -0.21406816 -313.1136 0 17600 -313.1136 -313.1136 -3.6574639e-05 9.1191606e-05 0.00039564344 -0.00059655897 -313.1136 0 17700 -313.1136 -313.1136 1.4734545e-05 1.2310018e-05 -2.6389759e-05 5.8283375e-05 -313.1136 0 17777 -313.1136 -313.1136 6.6248096e-07 6.6529021e-07 6.4945227e-07 6.7270041e-07 -313.1136 0 Loop time of 6.97931 on 1 procs for 395 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 = -313.113581499 -313.113596666 -313.113596666 Force two-norm initial, final = 0.0962588 1.83628e-09 Force max component initial, final = 0.0678501 8.16019e-10 Final line search alpha, max atom move = 1 8.16019e-10 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3168 | 6.3168 | 6.3168 | 0.0 | 90.51 Neigh | 0.094318 | 0.094318 | 0.094318 | 0.0 | 1.35 Comm | 0.14003 | 0.14003 | 0.14003 | 0.0 | 2.01 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.01 Other | | 0.4271 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17777 -313.10757 -313.10757 87.878416 -19.135054 45.88455 236.88575 -313.10757 0 17800 -313.10773 -313.10773 -1.0040718 -6.7856111 1.802403 1.9709928 -313.10773 0 17900 -313.1078 -313.1078 -0.54845435 1.2530914 -4.5556119 1.6571574 -313.1078 0 18000 -313.10781 -313.10781 -0.73324198 -0.8423318 -0.30046795 -1.0569262 -313.10781 0 18100 -313.10781 -313.10781 0.24516401 0.2298955 0.3875398 0.11805673 -313.10781 0 18200 -313.10781 -313.10781 -0.063838906 0.019466268 -0.13226389 -0.078719095 -313.10781 0 18300 -313.10781 -313.10781 0.00017110485 -5.2793032e-05 0.00025607671 0.00031003088 -313.10781 0 18400 -313.10781 -313.10781 -4.5300045e-05 0.00025420092 -0.00022924261 -0.00016085844 -313.10781 0 18438 -313.10781 -313.10781 -0.00014312187 -0.0001473206 -0.00013352674 -0.00014851827 -313.10781 0 Loop time of 11.7852 on 1 procs for 661 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 = -313.10756521 -313.107811976 -313.107811976 Force two-norm initial, final = 0.294984 3.03925e-07 Force max component initial, final = 0.287362 1.80159e-07 Final line search alpha, max atom move = 1 1.80159e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 89.33 Neigh | 0.16689 | 0.16689 | 0.16689 | 0.0 | 1.42 Comm | 0.23664 | 0.23664 | 0.23664 | 0.0 | 2.01 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 0.01 Other | | 0.8518 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18438 -313.102 -313.102 6.7590899 -52.413665 36.079341 36.611594 -313.102 0 18500 -313.10202 -313.10202 -0.57676664 0.89269474 -2.1899514 -0.43304327 -313.10202 0 18600 -313.10202 -313.10202 -0.055580799 -0.10039603 -0.07902985 0.012683485 -313.10202 0 18700 -313.10202 -313.10202 0.077356219 0.080459841 0.14321499 0.0083938261 -313.10202 0 18800 -313.10202 -313.10202 -0.030398585 -0.027008306 -0.030069638 -0.03411781 -313.10202 0 18900 -313.10202 -313.10202 9.3110921e-06 2.4939452e-05 4.3234163e-06 -1.3295925e-06 -313.10202 0 18960 -313.10202 -313.10202 -1.4268311e-06 -1.3123655e-06 -2.1050364e-06 -8.630913e-07 -313.10202 0 Loop time of 9.12137 on 1 procs for 522 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 = -313.102001603 -313.10201547 -313.10201547 Force two-norm initial, final = 0.0901078 3.19296e-09 Force max component initial, final = 0.0635895 2.55382e-09 Final line search alpha, max atom move = 1 2.55382e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5489 | 8.5489 | 8.5489 | 0.0 | 93.72 Neigh | 0.02639 | 0.02639 | 0.02639 | 0.0 | 0.29 Comm | 0.16613 | 0.16613 | 0.16613 | 0.0 | 1.82 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.3785 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 18960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18960 -313.09626 -313.09626 6.7306783 -50.753707 34.783207 36.162535 -313.09626 0 19000 -313.09628 -313.09628 0.052430524 0.30477643 -0.0649456 -0.082539255 -313.09628 0 19100 -313.09628 -313.09628 -0.21044951 -0.30300266 -0.28702617 -0.041319701 -313.09628 0 19200 -313.09628 -313.09628 0.12478027 0.061412629 0.09529304 0.21763515 -313.09628 0 19300 -313.09628 -313.09628 -0.26849538 -0.17062464 -0.35185423 -0.28300727 -313.09628 0 19359 -313.09628 -313.09628 -0.024372793 0.013975323 -0.038572606 -0.048521097 -313.09628 0 Loop time of 7.0875 on 1 procs for 399 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 = -313.096263298 -313.096276678 -313.096276678 Force two-norm initial, final = 0.0876285 7.76721e-05 Force max component initial, final = 0.0615761 5.88666e-05 Final line search alpha, max atom move = 1 5.88666e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4255 | 6.4255 | 6.4255 | 0.0 | 90.66 Neigh | 0.031044 | 0.031044 | 0.031044 | 0.0 | 0.44 Comm | 0.11683 | 0.11683 | 0.11683 | 0.0 | 1.65 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.513 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19359 -313.0906 -313.0906 6.6517864 -49.007725 33.422353 35.540731 -313.0906 0 19400 -313.09062 -313.09062 1.0388535 1.8067422 -0.72805799 2.0378763 -313.09062 0 19500 -313.09062 -313.09062 0.96702653 0.54560825 0.87927549 1.4761958 -313.09062 0 19600 -313.09062 -313.09062 0.32177763 0.30509842 0.30007424 0.36016024 -313.09062 0 19700 -313.09062 -313.09062 0.080466797 0.049952202 0.10823668 0.08321151 -313.09062 0 19800 -313.09062 -313.09062 -0.0021700584 -0.0019029644 0.0036555 -0.0082627107 -313.09062 0 19858 -313.09062 -313.09062 -0.00043443304 -0.00013359124 -0.00077632036 -0.00039338753 -313.09062 0 Loop time of 8.81139 on 1 procs for 499 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 = -313.090603246 -313.090616074 -313.090616074 Force two-norm initial, final = 0.0849339 1.07552e-06 Force max component initial, final = 0.0594584 9.41847e-07 Final line search alpha, max atom move = 1 9.41847e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2274 | 8.2274 | 8.2274 | 0.0 | 93.37 Neigh | 0.0275 | 0.0275 | 0.0275 | 0.0 | 0.31 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 1.41 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.02 Other | | 0.4303 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 19858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19858 -313.08516 -313.08516 -20.574138 -98.799927 32.1134 4.9641136 -313.08516 0 19900 -313.08517 -313.08517 0.39900466 0.85453553 0.23639165 0.1060868 -313.08517 0 20000 -313.08517 -313.08517 0.21820493 0.48243621 -0.039701677 0.21188027 -313.08517 0 20100 -313.08517 -313.08517 -0.40895432 -0.4833326 0.090446877 -0.83397723 -313.08517 0 20200 -313.08517 -313.08517 0.0048024832 -0.048138639 0.053002059 0.00954403 -313.08517 0 20300 -313.08517 -313.08517 0.00026539556 0.0003014343 0.00032182328 0.00017292911 -313.08517 0 20400 -313.08517 -313.08517 9.2291926e-07 -5.8932176e-07 -7.6652047e-06 1.1023284e-05 -313.08517 0 20500 -313.08517 -313.08517 1.6530401e-07 1.8392649e-07 1.6991802e-07 1.4206753e-07 -313.08517 0 20600 -313.08517 -313.08517 -1.7897309e-10 1.1687871e-09 -5.2678668e-10 -1.1789197e-09 -313.08517 0 20689 -313.08517 -313.08517 1.21062e-09 2.7762495e-09 3.0838058e-10 5.472299e-10 -313.08517 0 Loop time of 14.6343 on 1 procs for 831 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 = -313.085155817 -313.085168033 -313.085168033 Force two-norm initial, final = 0.126673 5.6795e-12 Force max component initial, final = 0.11987 3.36849e-12 Final line search alpha, max atom move = 1 3.36849e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.402 | 13.402 | 13.402 | 0.0 | 91.58 Neigh | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.01 Comm | 0.43972 | 0.43972 | 0.43972 | 0.0 | 3.00 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.15 Other | | 0.7679 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20689 -313.07987 -313.07987 6.1293436 -46.029767 30.799806 33.617992 -313.07987 0 20700 -313.07988 -313.07988 -0.34456503 -0.18070099 -1.7190984 0.86610431 -313.07988 0 20800 -313.07988 -313.07988 -0.26932083 -0.29626026 -0.24188472 -0.26981749 -313.07988 0 20900 -313.07988 -313.07988 0.0055575341 0.022891764 0.021995308 -0.02821447 -313.07988 0 21000 -313.07988 -313.07988 -6.3204032e-05 -0.00012489085 -0.00013831646 7.359522e-05 -313.07988 0 21082 -313.07988 -313.07988 -5.8459649e-06 -1.0773557e-05 -7.5735201e-06 8.0918292e-07 -313.07988 0 Loop time of 7.05636 on 1 procs for 393 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 = -313.07987093 -313.079882364 -313.079882364 Force two-norm initial, final = 0.0796029 1.75439e-08 Force max component initial, final = 0.0558444 1.30714e-08 Final line search alpha, max atom move = 1 1.30714e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4259 | 6.4259 | 6.4259 | 0.0 | 91.07 Neigh | 0.086958 | 0.086958 | 0.086958 | 0.0 | 1.23 Comm | 0.14369 | 0.14369 | 0.14369 | 0.0 | 2.04 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.021317 | 0.021317 | 0.021317 | 0.0 | 0.30 Other | | 0.3783 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21082 -313.07472 -313.07472 5.9991627 -44.105373 29.407374 32.695486 -313.07472 0 21100 -313.07473 -313.07473 0.030529962 0.79161072 -0.48929517 -0.21072566 -313.07473 0 21200 -313.07473 -313.07473 -0.002039157 0.024278496 0.065649031 -0.096044999 -313.07473 0 21300 -313.07473 -313.07473 -0.033992594 0.069383368 -0.036671486 -0.13468966 -313.07473 0 21400 -313.07473 -313.07473 -0.0032886265 0.0021757418 -0.0034768821 -0.0085647394 -313.07473 0 21474 -313.07473 -313.07473 0.00098199722 0.0009877375 0.0010581662 0.00090008799 -313.07473 0 Loop time of 6.88247 on 1 procs for 392 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 = -313.074722459 -313.074733191 -313.074733191 Force two-norm initial, final = 0.0765434 2.35358e-06 Force max component initial, final = 0.0535102 1.28378e-06 Final line search alpha, max atom move = 1 1.28378e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3725 | 6.3725 | 6.3725 | 0.0 | 92.59 Neigh | 0.041214 | 0.041214 | 0.041214 | 0.0 | 0.60 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 1.49 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.01 Other | | 0.3652 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21474 -313.06973 -313.06973 5.8482946 -42.121491 27.995967 31.670407 -313.06973 0 21500 -313.06974 -313.06974 -0.45847896 -0.62709208 -1.22135 0.47300515 -313.06974 0 21600 -313.06974 -313.06974 -0.067501387 -0.099109754 -0.13211096 0.028716557 -313.06974 0 21700 -313.06974 -313.06974 -0.078452226 -0.11014942 0.053711521 -0.17891878 -313.06974 0 21800 -313.06974 -313.06974 -0.0041677299 -0.0053008439 -0.0072661181 6.3772372e-05 -313.06974 0 21900 -313.06974 -313.06974 -3.0010108e-09 -1.4371942e-09 -8.8111025e-09 1.2452644e-09 -313.06974 0 22000 -313.06974 -313.06974 -3.9087777e-09 -2.7856872e-08 2.3073291e-08 -6.9427519e-09 -313.06974 0 22031 -313.06974 -313.06974 -2.0372185e-09 -4.319141e-09 1.1460041e-09 -2.9385187e-09 -313.06974 0 Loop time of 9.20037 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.069727446 -313.069737442 -313.069737442 Force two-norm initial, final = 0.0733563 7.78476e-12 Force max component initial, final = 0.0511037 5.24041e-12 Final line search alpha, max atom move = 1 5.24041e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4301 | 8.4301 | 8.4301 | 0.0 | 91.63 Neigh | 0.06966 | 0.06966 | 0.06966 | 0.0 | 0.76 Comm | 0.14714 | 0.14714 | 0.14714 | 0.0 | 1.60 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.017609 | 0.017609 | 0.017609 | 0.0 | 0.19 Other | | 0.5356 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22031 -313.0649 -313.0649 5.6749005 -40.084539 26.563811 30.54543 -313.0649 0 22100 -313.06491 -313.06491 0.86487447 1.4631061 2.3113201 -1.1798028 -313.06491 0 22200 -313.06491 -313.06491 -0.00021535135 -0.035187961 -0.059678836 0.094220743 -313.06491 0 22300 -313.06491 -313.06491 0.0037029456 -0.097937095 -0.054364801 0.16341073 -313.06491 0 22400 -313.06491 -313.06491 0.006301372 0.0030226063 0.001150166 0.014731344 -313.06491 0 22437 -313.06491 -313.06491 -0.00021101603 -0.0088203237 0.0073954614 0.00079181424 -313.06491 0 Loop time of 6.72662 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.064901894 -313.064911134 -313.064911134 Force two-norm initial, final = 0.0700471 1.65976e-05 Force max component initial, final = 0.0486327 1.07018e-05 Final line search alpha, max atom move = 1 1.07018e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2624 | 6.2624 | 6.2624 | 0.0 | 93.10 Neigh | 0.047568 | 0.047568 | 0.047568 | 0.0 | 0.71 Comm | 0.13937 | 0.13937 | 0.13937 | 0.0 | 2.07 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.01 Other | | 0.2762 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 22437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22437 -313.06033 -313.06033 86.076447 -3.1263609 33.330679 228.02502 -313.06033 0 22500 -313.06053 -313.06053 -4.0424124 -0.19590838 -5.1738217 -6.7575071 -313.06053 0 22600 -313.06056 -313.06056 -1.4267531 -1.5514956 -2.9782429 0.24947928 -313.06056 0 22700 -313.06056 -313.06056 -0.75472474 -0.95474054 -3.9225725 2.6131388 -313.06056 0 22800 -313.06057 -313.06057 -0.28161776 -0.17695726 -0.38455443 -0.28334159 -313.06057 0 22900 -313.06057 -313.06057 0.054692744 0.058229131 0.047258883 0.058590218 -313.06057 0 23000 -313.06057 -313.06057 -3.457357e-06 0.0010508225 -0.0029674237 0.0019062292 -313.06057 0 23023 -313.06057 -313.06057 0.00026199052 0.00016982511 -0.0008125165 0.001428663 -313.06057 0 Loop time of 9.89858 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.060332069 -313.060566845 -313.060566845 Force two-norm initial, final = 0.280862 2.10748e-06 Force max component initial, final = 0.276655 1.7333e-06 Final line search alpha, max atom move = 1 1.7333e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7409 | 8.7409 | 8.7409 | 0.0 | 88.30 Neigh | 0.34187 | 0.34187 | 0.34187 | 0.0 | 3.45 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 1.49 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.22 Other | | 0.6464 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 52 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 : 23023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23023 -313.05639 -313.05639 4.7159319 -35.476915 23.385181 26.23953 -313.05639 0 23100 -313.05639 -313.05639 0.56954553 0.47752404 0.54202563 0.68908692 -313.05639 0 23200 -313.05639 -313.05639 0.020885503 -0.081624642 -0.036089972 0.18037112 -313.05639 0 23300 -313.05639 -313.05639 0.089619409 0.13426789 0.11819531 0.016395024 -313.05639 0 23400 -313.05639 -313.05639 0.043090234 0.053198658 0.068463628 0.0076084158 -313.05639 0 23500 -313.05639 -313.05639 -0.00022103879 -0.00023129942 -0.00022349913 -0.0002083178 -313.05639 0 23600 -313.05639 -313.05639 -4.704154e-08 3.8036518e-08 3.7373003e-07 -5.5289117e-07 -313.05639 0 23700 -313.05639 -313.05639 -1.4265201e-08 -1.1727125e-08 -1.5519234e-08 -1.5549245e-08 -313.05639 0 23774 -313.05639 -313.05639 -2.070449e-09 -3.5604488e-09 -2.6606213e-09 9.7232388e-12 -313.05639 0 Loop time of 12.3532 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.056387607 -313.056394882 -313.056394882 Force two-norm initial, final = 0.0614581 6.49821e-12 Force max component initial, final = 0.0430478 4.32042e-12 Final line search alpha, max atom move = 1 4.32042e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.503 | 11.503 | 11.503 | 0.0 | 93.12 Neigh | 0.047574 | 0.047574 | 0.047574 | 0.0 | 0.39 Comm | 0.28692 | 0.28692 | 0.28692 | 0.0 | 2.32 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0017977 | 0.0017977 | 0.0017977 | 0.0 | 0.01 Other | | 0.5133 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23774 -313.05243 -313.05243 4.4916792 -33.314011 21.920071 24.868977 -313.05243 0 23800 -313.05243 -313.05243 0.23777706 4.0235347 -0.07101712 -3.2391864 -313.05243 0 23900 -313.05243 -313.05243 0.010650144 0.17061506 0.097515166 -0.2361798 -313.05243 0 24000 -313.05243 -313.05243 0.054111334 0.077465207 0.019549273 0.065319521 -313.05243 0 24100 -313.05243 -313.05243 -0.0020271195 0.00085495327 -0.0096023502 0.0026660383 -313.05243 0 24200 -313.05243 -313.05243 -4.4921685e-06 4.3038877e-06 3.5650559e-06 -2.1345449e-05 -313.05243 0 24233 -313.05243 -313.05243 -4.3202903e-08 -1.5227057e-07 -1.7562891e-07 1.9829078e-07 -313.05243 0 Loop time of 7.57773 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.052425638 -313.052432162 -313.052432162 Force two-norm initial, final = 0.0578511 4.53381e-10 Force max component initial, final = 0.0404236 2.40606e-10 Final line search alpha, max atom move = 1 2.40606e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.971 | 6.971 | 6.971 | 0.0 | 91.99 Neigh | 0.048088 | 0.048088 | 0.048088 | 0.0 | 0.63 Comm | 0.044482 | 0.044482 | 0.044482 | 0.0 | 0.59 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.01 Other | | 0.5129 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 24233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24233 -313.04869 -313.04869 4.2517388 -31.109008 20.440538 23.423687 -313.04869 0 24300 -313.04869 -313.04869 0.087141299 0.016134797 0.87906019 -0.63377109 -313.04869 0 24400 -313.04869 -313.04869 0.013468373 0.024596248 -0.020637906 0.036446778 -313.04869 0 24414 -313.04869 -313.04869 0.00027082016 0.0036321477 -0.0015444849 -0.0012752022 -313.04869 0 Loop time of 3.02407 on 1 procs for 181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.048685225 -313.04869101 -313.04869101 Force two-norm initial, final = 0.0541498 1.14738e-05 Force max component initial, final = 0.0377483 4.40746e-06 Final line search alpha, max atom move = 1 4.40746e-06 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7139 | 2.7139 | 2.7139 | 0.0 | 89.74 Neigh | 0.043534 | 0.043534 | 0.043534 | 0.0 | 1.44 Comm | 0.050449 | 0.050449 | 0.050449 | 0.0 | 1.67 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Other | | 0.2157 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 24414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24414 -313.04518 -313.04518 3.9972446 -28.861591 18.947008 21.906316 -313.04518 0 24500 -313.04518 -313.04518 -0.037652672 -0.10947327 -0.01706185 0.013577105 -313.04518 0 24600 -313.04518 -313.04518 0.082757856 0.12943632 0.01869355 0.1001437 -313.04518 0 24700 -313.04518 -313.04518 -0.057427848 -0.065900557 0.044480578 -0.15086356 -313.04518 0 24800 -313.04518 -313.04518 -0.019338073 -0.0072044026 -0.032372395 -0.018437421 -313.04518 0 24881 -313.04518 -313.04518 5.4414016e-06 -8.0744132e-06 -4.3938421e-06 2.879246e-05 -313.04518 0 Loop time of 7.71892 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.045177798 -313.045182861 -313.045182861 Force two-norm initial, final = 0.0503561 6.161e-08 Force max component initial, final = 0.0350214 3.49372e-08 Final line search alpha, max atom move = 1 3.49372e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0875 | 7.0875 | 7.0875 | 0.0 | 91.82 Neigh | 0.027182 | 0.027182 | 0.027182 | 0.0 | 0.35 Comm | 0.14247 | 0.14247 | 0.14247 | 0.0 | 1.85 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.01 Other | | 0.4605 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 24881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24881 -313.04191 -313.04191 3.7285162 -26.585785 17.445243 20.326091 -313.04191 0 24900 -313.04192 -313.04192 1.5443279 1.6897342 1.6525767 1.2906728 -313.04192 0 25000 -313.04192 -313.04192 -0.20313408 0.0044181264 -0.031917381 -0.58190299 -313.04192 0 25100 -313.04192 -313.04192 -0.068633984 -0.043559122 -0.060336491 -0.10200634 -313.04192 0 25200 -313.04192 -313.04192 -0.050533005 -0.079428224 -0.056906721 -0.015264069 -313.04192 0 25231 -313.04192 -313.04192 0.0049771687 0.019180343 0.015443405 -0.019692242 -313.04192 0 Loop time of 5.79634 on 1 procs for 350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.041913901 -313.041918269 -313.041918269 Force two-norm initial, final = 0.0464899 5.92402e-05 Force max component initial, final = 0.0322601 2.3895e-05 Final line search alpha, max atom move = 1 2.3895e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.374 | 5.374 | 5.374 | 0.0 | 92.71 Neigh | 0.045871 | 0.045871 | 0.045871 | 0.0 | 0.79 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 1.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.01 Other | | 0.2676 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 25231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25231 -313.0389 -313.0389 3.4524386 -24.25448 15.947094 18.664702 -313.0389 0 25300 -313.03891 -313.03891 0.03312023 -0.5795282 0.90894604 -0.23005715 -313.03891 0 25400 -313.03891 -313.03891 -0.30203511 -0.3214322 -0.18740623 -0.39726691 -313.03891 0 25500 -313.03891 -313.03891 0.096326864 -0.030180454 0.17978754 0.13937351 -313.03891 0 25600 -313.03891 -313.03891 0.00039821291 0.0061036649 -0.0068276301 0.0019186039 -313.03891 0 25629 -313.03891 -313.03891 0.0004000118 0.0016875725 -7.3341416e-05 -0.00041419567 -313.03891 0 Loop time of 6.59403 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.038903212 -313.038906911 -313.038906911 Force two-norm initial, final = 0.0425223 4.23901e-06 Force max component initial, final = 0.0294313 2.04782e-06 Final line search alpha, max atom move = 1 2.04782e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0929 | 6.0929 | 6.0929 | 0.0 | 92.40 Neigh | 0.025495 | 0.025495 | 0.025495 | 0.0 | 0.39 Comm | 0.13886 | 0.13886 | 0.13886 | 0.0 | 2.11 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.01 Other | | 0.3357 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25629 -313.03615 -313.03615 3.1553807 -21.930418 14.408888 16.987671 -313.03615 0 25700 -313.03616 -313.03616 0.0074469027 -0.4034394 -0.2002651 0.62604521 -313.03616 0 25800 -313.03616 -313.03616 0.022910823 0.032142979 0.010715228 0.025874262 -313.03616 0 25900 -313.03616 -313.03616 8.0000912e-06 -0.0017352889 0.00054055674 0.0012187324 -313.03616 0 25925 -313.03616 -313.03616 -0.0003218624 -0.00038163569 -0.00039299678 -0.00019095474 -313.03616 0 Loop time of 4.89833 on 1 procs for 296 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.036154498 -313.036157586 -313.036157586 Force two-norm initial, final = 0.0385296 8.44209e-07 Force max component initial, final = 0.0266114 4.76876e-07 Final line search alpha, max atom move = 1 4.76876e-07 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5528 | 4.5528 | 4.5528 | 0.0 | 92.95 Neigh | 0.025474 | 0.025474 | 0.025474 | 0.0 | 0.52 Comm | 0.056447 | 0.056447 | 0.056447 | 0.0 | 1.15 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.01 Other | | 0.2628 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25925 -313.03368 -313.03368 2.8518291 -19.564246 12.877632 15.242101 -313.03368 0 26000 -313.03368 -313.03368 -0.19509203 -0.077949701 -0.14303456 -0.36429184 -313.03368 0 26100 -313.03368 -313.03368 -0.019033897 -0.022414733 -0.0073559799 -0.027330979 -313.03368 0 26150 -313.03368 -313.03368 -0.03018348 -0.024756502 -0.019713393 -0.046080547 -313.03368 0 Loop time of 3.71099 on 1 procs for 225 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033675722 -313.033678231 -313.033678231 Force two-norm initial, final = 0.0344571 7.33869e-05 Force max component initial, final = 0.0237403 5.59162e-05 Final line search alpha, max atom move = 1 5.59162e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3907 | 3.3907 | 3.3907 | 0.0 | 91.37 Neigh | 0.023767 | 0.023767 | 0.023767 | 0.0 | 0.64 Comm | 0.089033 | 0.089033 | 0.089033 | 0.0 | 2.40 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.01 Other | | 0.2068 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26150 -313.03147 -313.03147 2.5099237 -17.196767 11.320201 13.406336 -313.03147 0 26200 -313.03148 -313.03148 0.25897657 1.3813242 0.090895532 -0.69529001 -313.03148 0 26300 -313.03148 -313.03148 -0.038129446 -0.014421439 0.022966216 -0.12293311 -313.03148 0 26400 -313.03148 -313.03148 -0.0030436963 -0.03049581 0.052790871 -0.03142615 -313.03148 0 26500 -313.03148 -313.03148 0.037220075 0.058189086 -0.00011399416 0.053585134 -313.03148 0 26517 -313.03148 -313.03148 -0.039852516 -0.09395346 -0.011525005 -0.014079084 -313.03148 0 Loop time of 6.05318 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.031473934 -313.031475921 -313.031475921 Force two-norm initial, final = 0.0303083 0.000116426 Force max component initial, final = 0.0208675 0.00011401 Final line search alpha, max atom move = 1 0.00011401 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6175 | 5.6175 | 5.6175 | 0.0 | 92.80 Neigh | 0.02377 | 0.02377 | 0.02377 | 0.0 | 0.39 Comm | 0.076106 | 0.076106 | 0.076106 | 0.0 | 1.26 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.01 Other | | 0.3347 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26517 -313.02956 -313.02956 2.1801113 -14.853417 9.7840624 11.609689 -313.02956 0 26600 -313.02956 -313.02956 -0.0019198867 0.007382409 -0.024650455 0.011508386 -313.02956 0 26700 -313.02956 -313.02956 -0.035257166 -0.048803822 -0.0050120374 -0.051955639 -313.02956 0 26800 -313.02956 -313.02956 0.00080000538 0.00039880497 0.001266476 0.00073473512 -313.02956 0 26900 -313.02956 -313.02956 3.339051e-05 4.1896005e-05 2.4553123e-05 3.3722402e-05 -313.02956 0 27000 -313.02956 -313.02956 1.8109615e-08 2.922557e-08 1.1841448e-08 1.3261828e-08 -313.02956 0 27056 -313.02956 -313.02956 9.660158e-09 7.8085514e-09 1.5671789e-08 5.5001342e-09 -313.02956 0 Loop time of 9.38341 on 1 procs for 539 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 = -313.029555346 -313.029556871 -313.029556871 Force two-norm initial, final = 0.0262158 2.69421e-11 Force max component initial, final = 0.018024 1.9017e-11 Final line search alpha, max atom move = 1 1.9017e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6723 | 8.6723 | 8.6723 | 0.0 | 92.42 Neigh | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.02 Comm | 0.15843 | 0.15843 | 0.15843 | 0.0 | 1.69 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.01 Other | | 0.5494 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27056 -313.02793 -313.02793 1.8928117 -12.328996 8.2458958 9.761535 -313.02793 0 27100 -313.02793 -313.02793 -0.029154574 0.081238295 -0.13302648 -0.035675538 -313.02793 0 27200 -313.02793 -313.02793 -0.0074269546 0.007892197 -0.014123886 -0.016049174 -313.02793 0 27300 -313.02793 -313.02793 -0.00017257248 0.0011154813 -0.0011923195 -0.00044087925 -313.02793 0 27400 -313.02793 -313.02793 1.2661903e-05 0.00034001361 -0.00017368799 -0.00012833991 -313.02793 0 27500 -313.02793 -313.02793 -4.5734836e-10 -5.62519e-10 1.7751236e-09 -2.5846497e-09 -313.02793 0 27505 -313.02793 -313.02793 -1.4467864e-08 -1.2766641e-08 -5.6666194e-09 -2.497033e-08 -313.02793 0 Loop time of 7.94499 on 1 procs for 449 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 = -313.027925337 -313.027926447 -313.027926447 Force two-norm initial, final = 0.021937 3.54039e-11 Force max component initial, final = 0.0149608 3.03005e-11 Final line search alpha, max atom move = 1 3.03005e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2732 | 7.2732 | 7.2732 | 0.0 | 91.54 Neigh | 0.023328 | 0.023328 | 0.023328 | 0.0 | 0.29 Comm | 0.18348 | 0.18348 | 0.18348 | 0.0 | 2.31 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.4637 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25234 ave 25234 max 25234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25234 Ave neighs/atom = 217.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27505 -313.02659 -313.02659 1.5597816 -9.8835991 6.6918424 7.8711014 -313.02659 0 27600 -313.02659 -313.02659 0.068846925 0.027172335 0.093400712 0.08596773 -313.02659 0 27682 -313.02659 -313.02659 0.010643003 0.00093586754 0.0095525075 0.021440635 -313.02659 0 Loop time of 3.07603 on 1 procs for 177 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 = -313.026588398 -313.026589165 -313.026589165 Force two-norm initial, final = 0.0176893 6.50426e-05 Force max component initial, final = 0.0119934 2.60174e-05 Final line search alpha, max atom move = 1 2.60174e-05 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8472 | 2.8472 | 2.8472 | 0.0 | 92.56 Neigh | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.06 Comm | 0.045921 | 0.045921 | 0.045921 | 0.0 | 1.49 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.01 Other | | 0.1807 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27682 -313.02556 -313.02556 14.658838 29.067412 5.1438602 9.7652434 -313.02556 0 27700 -313.02556 -313.02556 1.1135494 -0.10001088 3.5656533 -0.12499427 -313.02556 0 27800 -313.02556 -313.02556 -0.0078840246 0.084254056 -0.031944974 -0.075961157 -313.02556 0 27900 -313.02556 -313.02556 0.031677964 -0.024087932 0.16554953 -0.046427706 -313.02556 0 28000 -313.02556 -313.02556 0.019806674 0.030996148 0.011480525 0.016943351 -313.02556 0 28100 -313.02556 -313.02556 8.8482822e-06 4.6156291e-06 -1.4086973e-06 2.3337915e-05 -313.02556 0 28102 -313.02556 -313.02556 0.00058234521 0.0013058999 0.0011746592 -0.00073352349 -313.02556 0 Loop time of 7.38878 on 1 procs for 420 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 = -313.02556177 -313.02556307 -313.02556307 Force two-norm initial, final = 0.0379291 2.32305e-06 Force max component initial, final = 0.0352724 1.58467e-06 Final line search alpha, max atom move = 1 1.58467e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6681 | 6.6681 | 6.6681 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24254 | 0.24254 | 0.24254 | 0.0 | 3.28 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.021317 | 0.021317 | 0.021317 | 0.0 | 0.29 Other | | 0.4566 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28102 -313.02492 -313.02492 0.66462148 -5.5312952 3.5748398 3.9503199 -313.02492 0 28200 -313.02492 -313.02492 -0.015866706 -0.022266426 -0.01131727 -0.01401642 -313.02492 0 28300 -313.02492 -313.02492 -0.00097814293 -0.00067954983 -0.0010225635 -0.0012323155 -313.02492 0 28400 -313.02492 -313.02492 -0.00014283827 -0.00032200391 8.3399215e-05 -0.00018991012 -313.02492 0 28418 -313.02492 -313.02492 -6.3204998e-05 -7.6670349e-05 -8.4173532e-05 -2.8771113e-05 -313.02492 0 Loop time of 5.5232 on 1 procs for 316 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 = -313.024919819 -313.024920108 -313.024920108 Force two-norm initial, final = 0.00956651 1.46608e-07 Force max component initial, final = 0.00671219 1.02144e-07 Final line search alpha, max atom move = 1 1.02144e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0991 | 5.0991 | 5.0991 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17655 | 0.17655 | 0.17655 | 0.0 | 3.20 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.01 Other | | 0.2467 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28418 -313.02458 -313.02458 0.32328619 -3.0515547 2.0122684 2.0091449 -313.02458 0 28500 -313.02458 -313.02458 0.025230404 -0.026852965 0.086113752 0.016430426 -313.02458 0 28529 -313.02458 -313.02458 -0.0009423268 0.00091087866 -0.0025637777 -0.0011740814 -313.02458 0 Loop time of 1.97126 on 1 procs for 111 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 = -313.024576834 -313.024576991 -313.024576991 Force two-norm initial, final = 0.00531585 1.44231e-05 Force max component initial, final = 0.00370305 3.11113e-06 Final line search alpha, max atom move = 1 3.11113e-06 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7832 | 1.7832 | 1.7832 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067343 | 0.067343 | 0.067343 | 0.0 | 3.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Other | | 0.1204 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28529 -313.02457 -313.02457 -13.561792 -37.363614 0.44753745 -3.7692987 -313.02457 0 28600 -313.02457 -313.02457 0.24111242 0.17989426 0.00014240449 0.5433006 -313.02457 0 28700 -313.02458 -313.02458 0.0004777506 -0.004513751 0.003543142 0.0024038608 -313.02458 0 28800 -313.02458 -313.02458 -0.00019382955 -0.0009306283 -0.00033544553 0.00068458518 -313.02458 0 28862 -313.02458 -313.02458 -1.5409107e-06 -3.1494948e-05 -7.331004e-05 0.00010018226 -313.02458 0 Loop time of 5.80192 on 1 procs for 333 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 = -313.024573813 -313.024575007 -313.024575007 Force two-norm initial, final = 0.0456623 1.77551e-07 Force max component initial, final = 0.0453406 1.21568e-07 Final line search alpha, max atom move = 1 1.21568e-07 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3794 | 5.3794 | 5.3794 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09526 | 0.09526 | 0.09526 | 0.0 | 1.64 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.018204 | 0.018204 | 0.018204 | 0.0 | 0.31 Other | | 0.3089 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28862 -313.02501 -313.02501 12.709031 37.471992 -1.1136633 1.768764 -313.02501 0 28900 -313.02501 -313.02501 -0.40059676 -0.60832355 0.19648234 -0.78994908 -313.02501 0 29000 -313.02501 -313.02501 0.056515643 0.27853132 -0.041926524 -0.067057872 -313.02501 0 29077 -313.02501 -313.02501 0.0010642596 -0.0072147539 0.0078255215 0.0025820112 -313.02501 0 Loop time of 3.73265 on 1 procs for 215 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 = -313.025009117 -313.025010277 -313.025010277 Force two-norm initial, final = 0.0456259 1.34078e-05 Force max component initial, final = 0.0454713 9.49633e-06 Final line search alpha, max atom move = 1 9.49633e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4327 | 3.4327 | 3.4327 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072927 | 0.072927 | 0.072927 | 0.0 | 1.95 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.01 Other | | 0.2264 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29077 -313.02577 -313.02577 -1.1428653 3.2337494 -2.6680631 -3.9942823 -313.02577 0 29100 -313.02577 -313.02577 0.42108741 0.17378636 0.023532386 1.0659435 -313.02577 0 29200 -313.02577 -313.02577 0.0078281576 -0.0306142 0.015923667 0.038175006 -313.02577 0 29300 -313.02577 -313.02577 -0.0050508836 -0.031995149 0.0012042267 0.015638271 -313.02577 0 29400 -313.02577 -313.02577 -0.0003192808 -0.00041277989 -0.00043766669 -0.00010739582 -313.02577 0 29481 -313.02577 -313.02577 -1.2354972e-08 2.9847423e-07 1.0607562e-08 -3.4614671e-07 -313.02577 0 Loop time of 7.04216 on 1 procs for 404 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 = -313.025770154 -313.025770359 -313.025770359 Force two-norm initial, final = 0.00723984 3.13193e-09 Force max component initial, final = 0.00484704 7.16692e-10 Final line search alpha, max atom move = 1 7.16692e-10 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3446 | 6.3446 | 6.3446 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21342 | 0.21342 | 0.21342 | 0.0 | 3.03 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.01 Other | | 0.483 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29481 -313.02683 -313.02683 -14.941512 -30.853242 -4.2359591 -9.7353352 -313.02683 0 29500 -313.02683 -313.02683 0.99770148 2.2697592 1.0263246 -0.30297933 -313.02683 0 29600 -313.02683 -313.02683 -0.10600933 -0.35269832 -0.018066312 0.052736643 -313.02683 0 29700 -313.02683 -313.02683 -0.0098300536 0.082898835 0.040036476 -0.15242547 -313.02683 0 29784 -313.02683 -313.02683 -1.3851522e-06 -9.3690311e-06 6.5295936e-06 -1.316019e-06 -313.02683 0 Loop time of 5.30488 on 1 procs for 303 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 = -313.02683035 -313.026831521 -313.026831521 Force two-norm initial, final = 0.0397328 1.68392e-08 Force max component initial, final = 0.0374402 1.13693e-08 Final line search alpha, max atom move = 1 1.13693e-08 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8989 | 4.8989 | 4.8989 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036105 | 0.036105 | 0.036105 | 0.0 | 0.68 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.01 Other | | 0.369 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29784 -313.02829 -313.02829 -2.042618 7.6078608 -5.7947828 -7.9409319 -313.02829 0 29800 -313.02829 -313.02829 1.8908915 0.57054447 3.1626202 1.9395097 -313.02829 0 29900 -313.02829 -313.02829 -0.029913685 0.013697531 -0.04094026 -0.062498326 -313.02829 0 30000 -313.02829 -313.02829 0.00059756518 -8.7633666e-05 0.00027252935 0.0016077998 -313.02829 0 30100 -313.02829 -313.02829 -6.2646932e-06 -1.3238087e-06 1.3081177e-05 -3.0551448e-05 -313.02829 0 30200 -313.02829 -313.02829 -9.575473e-09 -5.5848783e-07 1.100092e-06 -5.7033059e-07 -313.02829 0 30242 -313.02829 -313.02829 4.8122598e-09 -9.0541579e-09 1.3180988e-08 1.0309949e-08 -313.02829 0 Loop time of 8.04918 on 1 procs for 458 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 = -313.028288423 -313.028289028 -313.028289028 Force two-norm initial, final = 0.0153701 2.38665e-11 Force max component initial, final = 0.00963607 1.59947e-11 Final line search alpha, max atom move = 1 1.59947e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3793 | 7.3793 | 7.3793 | 0.0 | 91.68 Neigh | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.02 Comm | 0.18836 | 0.18836 | 0.18836 | 0.0 | 2.34 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.01 Other | | 0.4784 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30242 -313.03004 -313.03004 -2.3799703 10.060456 -7.3498858 -9.8504813 -313.03004 0 30300 -313.03004 -313.03004 0.19814833 0.32499616 0.46721894 -0.1977701 -313.03004 0 30400 -313.03004 -313.03004 0.012745638 0.052632361 0.015581617 -0.029977065 -313.03004 0 30500 -313.03004 -313.03004 0.0016479397 0.0026943854 0.006050389 -0.0038009553 -313.03004 0 30503 -313.03004 -313.03004 -0.0035641943 0.00045784589 -0.0035433285 -0.0076071003 -313.03004 0 Loop time of 4.60668 on 1 procs for 261 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 = -313.030042227 -313.030043138 -313.030043138 Force two-norm initial, final = 0.0196092 1.13695e-05 Force max component initial, final = 0.012208 9.23097e-06 Final line search alpha, max atom move = 1 9.23097e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1749 | 4.1749 | 4.1749 | 0.0 | 90.63 Neigh | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.48 Comm | 0.071419 | 0.071419 | 0.071419 | 0.0 | 1.55 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.020991 | 0.020991 | 0.020991 | 0.0 | 0.46 Other | | 0.3172 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30503 -313.03209 -313.03209 -2.7159937 12.500166 -8.9044256 -11.743721 -313.03209 0 30600 -313.03209 -313.03209 -0.13102848 -0.39040192 -0.093517081 0.090833567 -313.03209 0 30700 -313.03209 -313.03209 -0.14591638 -0.19116382 -0.099697227 -0.1468881 -313.03209 0 30800 -313.03209 -313.03209 -0.0018751119 -0.00058510624 0.0017198203 -0.0067600498 -313.03209 0 30900 -313.03209 -313.03209 8.3410904e-05 0.00011200725 0.00010611552 3.2109937e-05 -313.03209 0 30975 -313.03209 -313.03209 1.1212291e-08 1.5214914e-08 1.1512785e-08 6.9091753e-09 -313.03209 0 Loop time of 8.30203 on 1 procs for 472 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 = -313.032088832 -313.032090119 -313.032090119 Force two-norm initial, final = 0.0238384 4.43664e-11 Force max component initial, final = 0.0151685 1.84624e-11 Final line search alpha, max atom move = 1 1.84624e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4481 | 7.4481 | 7.4481 | 0.0 | 89.71 Neigh | 0.02387 | 0.02387 | 0.02387 | 0.0 | 0.29 Comm | 0.16989 | 0.16989 | 0.16989 | 0.0 | 2.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.017628 | 0.017628 | 0.017628 | 0.0 | 0.21 Other | | 0.6424 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25274 ave 25274 max 25274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25274 Ave neighs/atom = 217.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30975 -313.03442 -313.03442 -3.0389009 14.922854 -10.44693 -13.592626 -313.03442 0 31000 -313.03443 -313.03443 -0.47928819 -0.25371669 0.41132388 -1.5954718 -313.03443 0 31100 -313.03443 -313.03443 0.0033293802 -0.0016560481 -0.0033745295 0.015018718 -313.03443 0 31200 -313.03443 -313.03443 0.0020507404 0.0014348426 0.00385134 0.0008660384 -313.03443 0 31240 -313.03443 -313.03443 0.00029381292 0.00028222402 0.00027030423 0.00032891051 -313.03443 0 Loop time of 4.71208 on 1 procs for 265 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 = -313.034423671 -313.034425393 -313.034425393 Force two-norm initial, final = 0.0280219 7.0528e-07 Force max component initial, final = 0.0181082 3.9912e-07 Final line search alpha, max atom move = 1 3.9912e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3106 | 4.3106 | 4.3106 | 0.0 | 91.48 Neigh | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.46 Comm | 0.0835 | 0.0835 | 0.0835 | 0.0 | 1.77 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.01 Other | | 0.2956 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25274 ave 25274 max 25274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25274 Ave neighs/atom = 217.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31240 -313.03704 -313.03704 -3.3579828 17.327308 -11.986839 -15.414417 -313.03704 0 31300 -313.03704 -313.03704 0.94482141 1.3802815 1.2269629 0.22721978 -313.03704 0 31400 -313.03704 -313.03704 -0.096441217 -0.14370663 -0.23701001 0.091392988 -313.03704 0 31500 -313.03704 -313.03704 0.0067637615 0.032391166 0.010544364 -0.022644245 -313.03704 0 31570 -313.03704 -313.03704 -0.013842511 -0.018128803 -0.025204078 0.0018053476 -313.03704 0 Loop time of 5.85202 on 1 procs for 330 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 = -313.037041312 -313.03704353 -313.03704353 Force two-norm initial, final = 0.0321732 5.12608e-05 Force max component initial, final = 0.0210258 3.05841e-05 Final line search alpha, max atom move = 1 3.05841e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3207 | 5.3207 | 5.3207 | 0.0 | 90.92 Neigh | 0.062171 | 0.062171 | 0.062171 | 0.0 | 1.06 Comm | 0.098255 | 0.098255 | 0.098255 | 0.0 | 1.68 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.01 Other | | 0.37 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25274 ave 25274 max 25274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25274 Ave neighs/atom = 217.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31570 -313.03994 -313.03994 -3.6832885 19.691196 -13.545679 -17.195382 -313.03994 0 31600 -313.03994 -313.03994 0.33725642 -0.28187159 -0.29338511 1.587026 -313.03994 0 31700 -313.03994 -313.03994 -0.6988796 -0.95058643 -0.20280723 -0.94324514 -313.03994 0 31800 -313.03994 -313.03994 0.016941385 -0.004366898 0.11290074 -0.057709685 -313.03994 0 31900 -313.03994 -313.03994 0.020345644 0.0076461305 0.015794772 0.037596029 -313.03994 0 32000 -313.03994 -313.03994 2.4631048e-05 0.0055846258 -0.0030234132 -0.0024873194 -313.03994 0 32100 -313.03994 -313.03994 1.3785571e-05 -1.9396145e-05 5.1325438e-05 9.4274206e-06 -313.03994 0 32200 -313.03994 -313.03994 -3.0562614e-07 -3.2857226e-07 -3.1468351e-07 -2.7362264e-07 -313.03994 0 32277 -313.03994 -313.03994 1.6642814e-09 1.6437839e-08 3.2256932e-09 -1.4670688e-08 -313.03994 0 Loop time of 12.3564 on 1 procs for 707 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 = -313.03993547 -313.03993825 -313.03993825 Force two-norm initial, final = 0.0362747 2.99716e-11 Force max component initial, final = 0.0238942 1.9946e-11 Final line search alpha, max atom move = 1 1.9946e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.293 | 11.293 | 11.293 | 0.0 | 91.39 Neigh | 0.025607 | 0.025607 | 0.025607 | 0.0 | 0.21 Comm | 0.27827 | 0.27827 | 0.27827 | 0.0 | 2.25 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.01 Other | | 0.758 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32277 -313.0431 -313.0431 -3.9713316 22.067058 -15.046226 -18.934826 -313.0431 0 32300 -313.0431 -313.0431 0.85501183 0.5807053 0.80494885 1.1793813 -313.0431 0 32400 -313.0431 -313.0431 -0.10328175 -0.08420546 -0.097783949 -0.12785583 -313.0431 0 32500 -313.0431 -313.0431 0.0029969999 0.01237923 -8.3594297e-06 -0.0033798709 -313.0431 0 32600 -313.0431 -313.0431 -1.3660216e-05 -5.5978168e-05 -0.00019260107 0.00020759859 -313.0431 0 32700 -313.0431 -313.0431 1.2136084e-07 1.2335809e-07 1.2788793e-07 1.1283648e-07 -313.0431 0 32800 -313.0431 -313.0431 1.4175852e-09 4.2887906e-09 4.6499924e-09 -4.6860273e-09 -313.0431 0 32849 -313.0431 -313.0431 -7.1319002e-09 -1.31216e-08 -1.8326224e-09 -6.4414784e-09 -313.0431 0 Loop time of 9.99269 on 1 procs for 572 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 = -313.043099038 -313.04310241 -313.04310241 Force two-norm initial, final = 0.0403255 2.44677e-11 Force max component initial, final = 0.026777 1.59219e-11 Final line search alpha, max atom move = 1 1.59219e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1039 | 9.1039 | 9.1039 | 0.0 | 91.11 Neigh | 0.0037689 | 0.0037689 | 0.0037689 | 0.0 | 0.04 Comm | 0.2169 | 0.2169 | 0.2169 | 0.0 | 2.17 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.22 Other | | 0.6462 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32849 -313.04652 -313.04652 -4.2627978 24.397134 -16.563272 -20.622255 -313.04652 0 32900 -313.04653 -313.04653 -0.5353515 -1.0032417 -0.4382094 -0.16460341 -313.04653 0 33000 -313.04653 -313.04653 0.38491861 0.57151073 0.60065734 -0.017412233 -313.04653 0 33100 -313.04653 -313.04653 0.12418739 0.16147875 0.15216813 0.058915296 -313.04653 0 33200 -313.04653 -313.04653 0.010087835 0.0013391337 0.002275491 0.026648882 -313.04653 0 33300 -313.04653 -313.04653 3.4860531e-06 -5.1824834e-05 6.6847298e-05 -4.5643053e-06 -313.04653 0 33400 -313.04653 -313.04653 4.5708035e-07 -5.5257439e-07 1.5304556e-06 3.9335983e-07 -313.04653 0 33404 -313.04653 -313.04653 2.0025841e-07 1.5453794e-07 1.5099883e-07 2.9523845e-07 -313.04653 0 Loop time of 9.80581 on 1 procs for 555 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 = -313.046523986 -313.046528004 -313.046528004 Force two-norm initial, final = 0.0443115 7.45156e-10 Force max component initial, final = 0.0296043 3.58254e-10 Final line search alpha, max atom move = 1 3.58254e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9457 | 8.9457 | 8.9457 | 0.0 | 91.23 Neigh | 0.003489 | 0.003489 | 0.003489 | 0.0 | 0.04 Comm | 0.16729 | 0.16729 | 0.16729 | 0.0 | 1.71 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.01 Other | | 0.6877 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33404 -313.0502 -313.0502 -4.5427441 26.69668 -18.070673 -22.254239 -313.0502 0 33500 -313.05021 -313.05021 0.066877198 -0.060150625 -0.23892968 0.4997119 -313.05021 0 33546 -313.05021 -313.05021 0.026910361 0.0094310046 0.048354304 0.022945775 -313.05021 0 Loop time of 2.54255 on 1 procs for 142 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 = -313.050201453 -313.050206154 -313.050206154 Force two-norm initial, final = 0.0482282 7.66422e-05 Force max component initial, final = 0.0323944 5.86748e-05 Final line search alpha, max atom move = 1 5.86748e-05 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2801 | 2.2801 | 2.2801 | 0.0 | 89.68 Neigh | 0.046128 | 0.046128 | 0.046128 | 0.0 | 1.81 Comm | 0.0084422 | 0.0084422 | 0.0084422 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.02 Other | | 0.2074 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 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 : 33546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33546 -313.05412 -313.05412 -4.7831496 28.972133 -19.519042 -23.80254 -313.05412 0 33600 -313.05413 -313.05413 0.089360595 2.1626946 -1.0966536 -0.79795918 -313.05413 0 33700 -313.05413 -313.05413 0.030594956 -0.017893394 0.072427761 0.0372505 -313.05413 0 33800 -313.05413 -313.05413 0.0037427881 0.00095881983 0.0065258044 0.00374374 -313.05413 0 33856 -313.05413 -313.05413 -0.0014868455 -0.0018242926 -0.00089896498 -0.0017372789 -313.05413 0 Loop time of 5.54417 on 1 procs for 310 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 = -313.05412169 -313.054127112 -313.054127112 Force two-norm initial, final = 0.0520338 4.28335e-06 Force max component initial, final = 0.0351553 2.21356e-06 Final line search alpha, max atom move = 1 2.21356e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0333 | 5.0333 | 5.0333 | 0.0 | 90.78 Neigh | 0.025938 | 0.025938 | 0.025938 | 0.0 | 0.47 Comm | 0.095248 | 0.095248 | 0.095248 | 0.0 | 1.72 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.01 Other | | 0.3888 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 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 : 33856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33856 -313.05827 -313.05827 -5.0651183 31.190427 -21.053339 -25.332443 -313.05827 0 33900 -313.05828 -313.05828 0.39413453 -0.20144907 0.95640648 0.42744616 -313.05828 0 34000 -313.05828 -313.05828 0.12403442 -0.0093512899 0.23129624 0.15015831 -313.05828 0 34100 -313.05828 -313.05828 0.013505858 0.0038197065 0.02837734 0.0083205291 -313.05828 0 34200 -313.05828 -313.05828 0.00030629779 0.0003350131 0.00044432989 0.00013955037 -313.05828 0 34300 -313.05828 -313.05828 -2.2867252e-06 -1.5675999e-06 -2.2165364e-06 -3.0760393e-06 -313.05828 0 34377 -313.05828 -313.05828 4.7455577e-09 1.1456235e-09 5.6686576e-09 7.4223918e-09 -313.05828 0 Loop time of 9.16809 on 1 procs for 521 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 = -313.058274077 -313.058280238 -313.058280238 Force two-norm initial, final = 0.0558267 1.70157e-11 Force max component initial, final = 0.0378467 9.00648e-12 Final line search alpha, max atom move = 1 9.00648e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5075 | 8.5075 | 8.5075 | 0.0 | 92.79 Neigh | 0.046136 | 0.046136 | 0.046136 | 0.0 | 0.50 Comm | 0.12254 | 0.12254 | 0.12254 | 0.0 | 1.34 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.01 Other | | 0.4904 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 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 : 34377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34377 -313.06271 -313.06271 -59.265183 -46.763821 -44.533061 -86.498667 -313.06271 0 34400 -313.06275 -313.06275 14.822445 9.2662073 -6.4916358 41.692763 -313.06275 0 34500 -313.06276 -313.06276 0.19415497 2.1042234 -0.64481133 -0.87694714 -313.06276 0 34600 -313.06276 -313.06276 -0.23038689 0.18483093 -0.30195045 -0.57404116 -313.06276 0 34700 -313.06276 -313.06276 0.1701513 0.15965382 0.10707082 0.24372927 -313.06276 0 34800 -313.06276 -313.06276 -0.060950084 -0.037144901 -0.052550904 -0.093154447 -313.06276 0 34900 -313.06276 -313.06276 -5.9738434e-05 -0.0011308277 0.0009346046 1.7007755e-05 -313.06276 0 35000 -313.06276 -313.06276 -3.2948349e-07 -4.8022271e-06 3.3907499e-06 4.2302677e-07 -313.06276 0 35051 -313.06276 -313.06276 1.8621534e-07 2.7811096e-06 -2.4869181e-06 2.644545e-07 -313.06276 0 Loop time of 11.9101 on 1 procs for 674 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 = -313.062708239 -313.062756828 -313.062756828 Force two-norm initial, final = 0.13223 4.58497e-09 Force max component initial, final = 0.104958 3.37443e-09 Final line search alpha, max atom move = 1 3.37443e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.073 | 11.073 | 11.073 | 0.0 | 92.97 Neigh | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.95 Comm | 0.27765 | 0.27765 | 0.27765 | 0.0 | 2.33 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.18 Other | | 0.424 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35051 -313.06764 -313.06764 -6.1929278 34.922892 -24.403533 -29.098143 -313.06764 0 35100 -313.06765 -313.06765 1.0574507 0.46812931 2.0278243 0.67639838 -313.06765 0 35200 -313.06765 -313.06765 0.061744911 0.091461356 0.25390291 -0.16012953 -313.06765 0 35300 -313.06765 -313.06765 -0.024256582 -0.024690359 0.00089177553 -0.048971162 -313.06765 0 35400 -313.06765 -313.06765 -0.00501667 -0.011108116 -0.016684593 0.012742699 -313.06765 0 35500 -313.06765 -313.06765 -0.00019696907 -0.00014261196 -5.5588816e-05 -0.00039270643 -313.06765 0 35600 -313.06765 -313.06765 -2.7186979e-08 -8.409658e-08 -1.1894522e-07 1.2148086e-07 -313.06765 0 35640 -313.06765 -313.06765 -2.5497555e-10 4.3278027e-09 1.6430878e-09 -6.7358171e-09 -313.06765 0 Loop time of 10.3634 on 1 procs for 589 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 = -313.067642075 -313.067650031 -313.067650031 Force two-norm initial, final = 0.0634724 1.72748e-11 Force max component initial, final = 0.0423721 8.17268e-12 Final line search alpha, max atom move = 1 8.17268e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6161 | 9.6161 | 9.6161 | 0.0 | 92.79 Neigh | 0.050144 | 0.050144 | 0.050144 | 0.0 | 0.48 Comm | 0.16758 | 0.16758 | 0.16758 | 0.0 | 1.62 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.023042 | 0.023042 | 0.023042 | 0.0 | 0.22 Other | | 0.5062 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35640 -313.07273 -313.07273 -6.4064571 37.028484 -25.857781 -30.390074 -313.07273 0 35700 -313.07274 -313.07274 0.50680348 0.83137305 1.3191007 -0.63006334 -313.07274 0 35800 -313.07274 -313.07274 0.21762393 -0.10173644 -0.22369449 0.97830272 -313.07274 0 35900 -313.07274 -313.07274 -0.023364104 -0.010905363 0.22807969 -0.28726664 -313.07274 0 36000 -313.07274 -313.07274 -0.00042755787 0.0052302381 -0.0027229318 -0.00378998 -313.07274 0 36056 -313.07274 -313.07274 0.016288888 0.018254838 0.013826731 0.016785096 -313.07274 0 Loop time of 7.36383 on 1 procs for 416 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 = -313.072734004 -313.072742744 -313.072742744 Force two-norm initial, final = 0.0669552 3.48943e-05 Force max component initial, final = 0.0449264 2.21475e-05 Final line search alpha, max atom move = 1 2.21475e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7617 | 6.7617 | 6.7617 | 0.0 | 91.82 Neigh | 0.049541 | 0.049541 | 0.049541 | 0.0 | 0.67 Comm | 0.17427 | 0.17427 | 0.17427 | 0.0 | 2.37 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.01 Other | | 0.3771 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36056 -313.07801 -313.07801 -6.5855406 39.103438 -27.282078 -31.577982 -313.07801 0 36100 -313.07802 -313.07802 0.53192722 -0.4444046 1.0383157 1.0018706 -313.07802 0 36200 -313.07802 -313.07802 0.0076326993 0.016111184 0.019564876 -0.012777962 -313.07802 0 36300 -313.07802 -313.07802 0.0010985788 0.0010939927 0.0010952935 0.0011064503 -313.07802 0 36364 -313.07802 -313.07802 0.00026844354 0.0043897142 0.0011512955 -0.0047356791 -313.07802 0 Loop time of 5.47347 on 1 procs for 308 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 = -313.078011254 -313.078020777 -313.078020777 Force two-norm initial, final = 0.0703251 8.01327e-06 Force max component initial, final = 0.0474435 5.74578e-06 Final line search alpha, max atom move = 1 5.74578e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9973 | 4.9973 | 4.9973 | 0.0 | 91.30 Neigh | 0.043181 | 0.043181 | 0.043181 | 0.0 | 0.79 Comm | 0.099053 | 0.099053 | 0.099053 | 0.0 | 1.81 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.01 Other | | 0.333 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 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 : 36364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36364 -313.08346 -313.08346 -6.7776779 41.094252 -28.715572 -32.711714 -313.08346 0 36400 -313.08347 -313.08347 -2.5996755 -1.948982 -4.867254 -0.98279052 -313.08347 0 36500 -313.08347 -313.08347 -0.23097837 0.12035041 -0.4100255 -0.40326 -313.08347 0 36600 -313.08347 -313.08347 -0.18506627 -0.073079163 -0.44025508 -0.041864573 -313.08347 0 36700 -313.08347 -313.08347 -0.032945252 -0.074039548 -0.017237863 -0.007558346 -313.08347 0 36736 -313.08347 -313.08347 -0.0016255194 -0.019388673 -0.030755165 0.04526728 -313.08347 0 Loop time of 6.62871 on 1 procs for 372 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 = -313.083458747 -313.083469027 -313.083469027 Force two-norm initial, final = 0.0735934 8.12632e-05 Force max component initial, final = 0.0498585 5.49221e-05 Final line search alpha, max atom move = 1 5.49221e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0951 | 6.0951 | 6.0951 | 0.0 | 91.95 Neigh | 0.071532 | 0.071532 | 0.071532 | 0.0 | 1.08 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 2.03 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.01 Other | | 0.3264 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 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 : 36736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36736 -313.08906 -313.08906 -6.9352882 43.019629 -30.149507 -33.675987 -313.08906 0 36800 -313.08907 -313.08907 -0.21944712 -0.67065684 0.38436704 -0.37205156 -313.08907 0 36900 -313.08907 -313.08907 -0.1304136 -0.04843628 -0.43407903 0.091274508 -313.08907 0 37000 -313.08907 -313.08907 -0.21746376 -0.15495793 -0.11380216 -0.38363117 -313.08907 0 37100 -313.08907 -313.08907 0.0035818827 -0.080257184 -0.063257027 0.15425986 -313.08907 0 37200 -313.08907 -313.08907 -0.00011527295 0.002849778 -0.0027590104 -0.00043658636 -313.08907 0 37300 -313.08907 -313.08907 -2.0702737e-07 -1.0115224e-06 -1.1032084e-06 1.4936487e-06 -313.08907 0 37355 -313.08907 -313.08907 -1.1157953e-08 2.3104008e-07 -8.9951164e-08 -1.7456278e-07 -313.08907 0 Loop time of 10.9388 on 1 procs for 619 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 = -313.089060446 -313.089071486 -313.089071486 Force two-norm initial, final = 0.0766943 3.78717e-10 Force max component initial, final = 0.052194 2.80298e-10 Final line search alpha, max atom move = 1 2.80298e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.047 | 10.047 | 10.047 | 0.0 | 91.85 Neigh | 0.049773 | 0.049773 | 0.049773 | 0.0 | 0.46 Comm | 0.11523 | 0.11523 | 0.11523 | 0.0 | 1.05 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.01 Other | | 0.7246 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37355 -313.0948 -313.0948 -7.0679562 44.929906 -31.501061 -34.632713 -313.0948 0 37400 -313.09481 -313.09481 1.622409 -1.1972827 3.6092534 2.4552561 -313.09481 0 37500 -313.09481 -313.09481 0.13278493 0.84780956 -0.67503099 0.2255762 -313.09481 0 37600 -313.09481 -313.09481 0.13748585 0.18968004 0.071129341 0.15164818 -313.09481 0 37700 -313.09481 -313.09481 0.025477723 0.022082766 0.16649619 -0.11214579 -313.09481 0 37800 -313.09481 -313.09481 8.2318706e-05 7.1773676e-05 6.6570766e-05 0.00010861168 -313.09481 0 37900 -313.09481 -313.09481 2.9104199e-06 3.3806632e-06 -8.0025209e-07 6.1508486e-06 -313.09481 0 37918 -313.09481 -313.09481 9.0530721e-07 9.9826045e-07 1.16011e-06 5.5755116e-07 -313.09481 0 Loop time of 9.98399 on 1 procs for 563 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 = -313.094799516 -313.094811233 -313.094811233 Force two-norm initial, final = 0.0797323 4.04729e-09 Force max component initial, final = 0.0545111 1.40753e-09 Final line search alpha, max atom move = 1 1.40753e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.145 | 9.145 | 9.145 | 0.0 | 91.60 Neigh | 0.070385 | 0.070385 | 0.070385 | 0.0 | 0.70 Comm | 0.22942 | 0.22942 | 0.22942 | 0.0 | 2.30 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.062469 | 0.062469 | 0.062469 | 0.0 | 0.63 Other | | 0.4764 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37918 -313.10083 -313.10083 -61.399781 -33.77947 -54.993823 -95.42605 -313.10083 0 38000 -313.10089 -313.10089 -1.4329766 -1.5721653 -0.78860599 -1.9381584 -313.10089 0 38100 -313.10089 -313.10089 -0.79862491 -0.9539181 -0.89566328 -0.54629335 -313.10089 0 38200 -313.10089 -313.10089 0.12159567 -0.10455815 0.093510092 0.37583507 -313.10089 0 38300 -313.10089 -313.10089 8.2015204e-05 0.0010907375 -0.00069591959 -0.00014877234 -313.10089 0 38400 -313.10089 -313.10089 1.7089183e-06 3.376891e-06 -5.7383838e-07 2.3237023e-06 -313.10089 0 38500 -313.10089 -313.10089 3.0315396e-08 6.1779465e-08 -5.5281758e-08 8.4448481e-08 -313.10089 0 38600 -313.10089 -313.10089 -2.0304535e-09 -9.5549831e-09 -2.4395997e-09 5.9032224e-09 -313.10089 0 38633 -313.10089 -313.10089 -1.5690405e-09 -1.7636168e-09 -9.9900217e-10 -1.9445025e-09 -313.10089 0 Loop time of 12.7399 on 1 procs for 715 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 = -313.100832483 -313.100888339 -313.100888339 Force two-norm initial, final = 0.141258 3.96428e-12 Force max component initial, final = 0.115774 2.35907e-12 Final line search alpha, max atom move = 1 2.35907e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 91.61 Neigh | 0.13421 | 0.13421 | 0.13421 | 0.0 | 1.05 Comm | 0.2173 | 0.2173 | 0.2173 | 0.0 | 1.71 Output | 0.016514 | 0.016514 | 0.016514 | 0.0 | 0.13 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.17 Other | | 0.6784 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38633 -313.10715 -313.10715 -7.9400144 47.932926 -34.639664 -37.113305 -313.10715 0 38700 -313.10716 -313.10716 -0.37741905 0.049711359 0.039447011 -1.2214155 -313.10716 0 38800 -313.10716 -313.10716 -0.3153174 -0.35480716 -0.38647046 -0.20467459 -313.10716 0 38900 -313.10716 -313.10716 -0.083107878 0.091690635 0.024667752 -0.36568202 -313.10716 0 39000 -313.10716 -313.10716 0.018168072 0.016456806 0.19941996 -0.16137255 -313.10716 0 39100 -313.10716 -313.10716 0.0010097208 0.0024075454 -0.00089045528 0.0015120723 -313.10716 0 39200 -313.10716 -313.10716 3.391511e-06 -1.3757024e-05 1.3822365e-05 1.0109192e-05 -313.10716 0 39223 -313.10716 -313.10716 -9.5219627e-06 3.5143239e-05 -0.00010475506 4.1045933e-05 -313.10716 0 Loop time of 10.4203 on 1 procs for 590 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 = -313.107149294 -313.107162589 -313.107162589 Force two-norm initial, final = 0.0857463 1.43877e-07 Force max component initial, final = 0.0581492 1.27085e-07 Final line search alpha, max atom move = 1 1.27085e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5466 | 9.5466 | 9.5466 | 0.0 | 91.62 Neigh | 0.045572 | 0.045572 | 0.045572 | 0.0 | 0.44 Comm | 0.2076 | 0.2076 | 0.2076 | 0.0 | 1.99 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.20 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.01 Other | | 0.5984 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39223 -313.11351 -313.11351 -8.0111646 49.631346 -35.964581 -37.700259 -313.11351 0 39300 -313.11352 -313.11352 -1.8590628 -2.1210762 -2.8033059 -0.65280643 -313.11352 0 39400 -313.11352 -313.11352 -0.50024872 -0.63120711 -0.88421038 0.01467134 -313.11352 0 39500 -313.11352 -313.11352 -0.38229495 -0.24281044 -0.28163015 -0.62244426 -313.11352 0 39600 -313.11352 -313.11352 0.050762191 0.11132538 -0.10786894 0.14883013 -313.11352 0 39647 -313.11352 -313.11352 0.006927127 0.023645677 -0.011170534 0.0083062375 -313.11352 0 Loop time of 7.50121 on 1 procs for 424 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 = -313.113508552 -313.113522411 -313.113522411 Force two-norm initial, final = 0.0883455 3.52561e-05 Force max component initial, final = 0.060209 2.86835e-05 Final line search alpha, max atom move = 1 2.86835e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8912 | 6.8912 | 6.8912 | 0.0 | 91.87 Neigh | 0.025176 | 0.025176 | 0.025176 | 0.0 | 0.34 Comm | 0.18262 | 0.18262 | 0.18262 | 0.0 | 2.43 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.02 Other | | 0.4008 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39647 -313.11993 -313.11993 -8.0496358 51.281304 -37.274837 -38.155375 -313.11993 0 39700 -313.11995 -313.11995 -0.85153633 -2.3267573 -0.59043146 0.36257982 -313.11995 0 39800 -313.11995 -313.11995 -0.73982218 -0.54737471 -0.23901005 -1.4330818 -313.11995 0 39900 -313.11995 -313.11995 -0.37430846 -0.65654293 -0.35456217 -0.11182029 -313.11995 0 40000 -313.11995 -313.11995 -0.03519508 0.54954414 -0.24953482 -0.40559456 -313.11995 0 40100 -313.11995 -313.11995 0.00065563551 0.00065706256 0.00069131128 0.00061853269 -313.11995 0 40200 -313.11995 -313.11995 3.739468e-05 4.4513251e-05 3.9375153e-05 2.8295637e-05 -313.11995 0 40300 -313.11995 -313.11995 1.961197e-08 3.0015764e-08 1.1552467e-07 -8.6704525e-08 -313.11995 0 40389 -313.11995 -313.11995 1.2552802e-09 -1.4589211e-09 -3.6764394e-09 8.9012011e-09 -313.11995 0 Loop time of 13.0833 on 1 procs for 742 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 = -313.119932935 -313.119947287 -313.119947287 Force two-norm initial, final = 0.0908143 1.60474e-11 Force max component initial, final = 0.0622099 1.07983e-11 Final line search alpha, max atom move = 1 1.07983e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.01 | 12.01 | 12.01 | 0.0 | 91.80 Neigh | 0.029485 | 0.029485 | 0.029485 | 0.0 | 0.23 Comm | 0.34381 | 0.34381 | 0.34381 | 0.0 | 2.63 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.01 Other | | 0.6975 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40389 -313.1264 -313.1264 -8.0751987 52.80844 -38.535579 -38.498457 -313.1264 0 40400 -313.12641 -313.12641 -0.61663707 1.5274699 -0.34228935 -3.0350917 -313.12641 0 40500 -313.12642 -313.12642 -0.16486933 0.62471945 -0.10477525 -1.0145522 -313.12642 0 40600 -313.12642 -313.12642 -0.006002493 0.29061071 -0.21183817 -0.096780014 -313.12642 0 40700 -313.12642 -313.12642 -0.010855166 -0.13837947 0.12414887 -0.018334893 -313.12642 0 40800 -313.12642 -313.12642 -0.0060029856 -0.0080486255 -0.0076173523 -0.0023429791 -313.12642 0 40890 -313.12642 -313.12642 -0.00019049752 0.00011768409 0.00018283945 -0.00087201609 -313.12642 0 Loop time of 8.91752 on 1 procs for 501 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 = -313.126401038 -313.126415815 -313.126415815 Force two-norm initial, final = 0.0930833 1.09647e-06 Force max component initial, final = 0.0640618 1.05785e-06 Final line search alpha, max atom move = 1 1.05785e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1569 | 8.1569 | 8.1569 | 0.0 | 91.47 Neigh | 0.048612 | 0.048612 | 0.048612 | 0.0 | 0.55 Comm | 0.25385 | 0.25385 | 0.25385 | 0.0 | 2.85 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.25 Other | | 0.436 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40890 -313.13289 -313.13289 -8.0662523 54.280431 -39.778494 -38.700694 -313.13289 0 40900 -313.1329 -313.1329 -11.577443 -10.50107 -6.9220072 -17.309252 -313.1329 0 41000 -313.13291 -313.13291 0.50227767 1.4250224 0.26327653 -0.18146588 -313.13291 0 41100 -313.13291 -313.13291 0.19580672 0.030445193 0.53260857 0.024366386 -313.13291 0 41200 -313.13291 -313.13291 0.05518337 -0.097573082 0.11337543 0.14974776 -313.13291 0 41300 -313.13291 -313.13291 0.00019337406 0.0016782351 -0.00036213186 -0.00073598109 -313.13291 0 41400 -313.13291 -313.13291 5.3561012e-05 3.2655122e-05 7.3787958e-05 5.4239955e-05 -313.13291 0 41410 -313.13291 -313.13291 2.1569717e-07 -4.1632694e-06 3.1617712e-06 1.6485898e-06 -313.13291 0 Loop time of 9.28538 on 1 procs for 520 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 = -313.132890608 -313.132905725 -313.132905725 Force two-norm initial, final = 0.0952124 1.26934e-08 Force max component initial, final = 0.0658467 5.05008e-09 Final line search alpha, max atom move = 1 5.05008e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4569 | 8.4569 | 8.4569 | 0.0 | 91.08 Neigh | 0.027446 | 0.027446 | 0.027446 | 0.0 | 0.30 Comm | 0.20235 | 0.20235 | 0.20235 | 0.0 | 2.18 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.01 Other | | 0.597 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41410 -313.13938 -313.13938 -8.028172 55.669801 -40.991271 -38.763047 -313.13938 0 41500 -313.13939 -313.13939 0.59976421 1.2330457 -0.095177105 0.66142401 -313.13939 0 41600 -313.13939 -313.13939 0.27182675 0.73933491 0.19562004 -0.1194747 -313.13939 0 41700 -313.13939 -313.13939 0.14662504 0.2326414 0.34859729 -0.14136357 -313.13939 0 41800 -313.13939 -313.13939 0.00088722256 -0.002187101 -0.00052570372 0.0053744724 -313.13939 0 41844 -313.13939 -313.13939 0.00077572094 -0.002874604 0.0015091723 0.0036925946 -313.13939 0 Loop time of 7.71031 on 1 procs for 434 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 = -313.139378532 -313.139393901 -313.139393901 Force two-norm initial, final = 0.097174 9.12271e-06 Force max component initial, final = 0.0675314 4.47944e-06 Final line search alpha, max atom move = 1 4.47944e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9713 | 6.9713 | 6.9713 | 0.0 | 90.41 Neigh | 0.043619 | 0.043619 | 0.043619 | 0.0 | 0.57 Comm | 0.15606 | 0.15606 | 0.15606 | 0.0 | 2.02 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.01 Other | | 0.538 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41844 -313.14584 -313.14584 -7.9598156 56.970647 -42.170191 -38.679903 -313.14584 0 41900 -313.14586 -313.14586 0.42042561 0.6109316 0.90680563 -0.25646039 -313.14586 0 42000 -313.14586 -313.14586 0.4011237 -0.10133247 0.42404205 0.88066151 -313.14586 0 42100 -313.14586 -313.14586 0.21027128 0.30634897 0.43443307 -0.10996821 -313.14586 0 42200 -313.14586 -313.14586 -0.020576041 0.042197555 0.045927969 -0.14985365 -313.14586 0 42300 -313.14586 -313.14586 -0.012040243 -0.030335128 -0.018107912 0.01232231 -313.14586 0 42400 -313.14586 -313.14586 -4.3535873e-05 -3.0315822e-05 -6.8530279e-05 -3.1761518e-05 -313.14586 0 42500 -313.14586 -313.14586 -2.205334e-07 3.8005775e-06 -3.0910922e-06 -1.3710856e-06 -313.14586 0 42600 -313.14586 -313.14586 -4.9902679e-08 -8.8948755e-08 -9.0072374e-08 2.9313092e-08 -313.14586 0 42680 -313.14586 -313.14586 3.1305177e-10 -9.2161707e-10 1.4563818e-09 4.0439057e-10 -313.14586 0 Loop time of 14.9006 on 1 procs for 836 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 = -313.145840877 -313.145856401 -313.145856401 Force two-norm initial, final = 0.0989597 2.5983e-12 Force max component initial, final = 0.0691086 1.76672e-12 Final line search alpha, max atom move = 1 1.76672e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.025 | 14.025 | 14.025 | 0.0 | 94.13 Neigh | 0.0084765 | 0.0084765 | 0.0084765 | 0.0 | 0.06 Comm | 0.16418 | 0.16418 | 0.16418 | 0.0 | 1.10 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.14 Modify | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.15 Other | | 0.6593 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42680 -313.15225 -313.15225 -7.8624022 58.187952 -43.318143 -38.457016 -313.15225 0 42700 -313.15227 -313.15227 4.7517454 8.8282981 1.0582468 4.3686912 -313.15227 0 42800 -313.15227 -313.15227 0.29609768 -0.65347887 0.19149301 1.3502789 -313.15227 0 42900 -313.15227 -313.15227 0.043816256 -0.11764882 0.22637408 0.022723508 -313.15227 0 43000 -313.15227 -313.15227 0.030803668 0.014537688 -0.026680515 0.10455383 -313.15227 0 43100 -313.15227 -313.15227 0.00010579569 0.00048433218 0.00049900501 -0.00066595013 -313.15227 0 43200 -313.15227 -313.15227 1.7267597e-05 4.5909371e-05 -1.911356e-05 2.5006979e-05 -313.15227 0 43300 -313.15227 -313.15227 1.6284446e-08 -1.2006181e-07 1.8105043e-07 -1.2135285e-08 -313.15227 0 43354 -313.15227 -313.15227 2.8762771e-08 2.9440913e-08 2.7034871e-08 2.9812528e-08 -313.15227 0 Loop time of 12.0089 on 1 procs for 674 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 = -313.1522529 -313.15226849 -313.15226849 Force two-norm initial, final = 0.100583 7.46204e-11 Force max component initial, final = 0.0705845 3.61644e-11 Final line search alpha, max atom move = 1 3.61644e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.05 | 11.05 | 11.05 | 0.0 | 92.01 Neigh | 0.068808 | 0.068808 | 0.068808 | 0.0 | 0.57 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 1.13 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.01 Other | | 0.7531 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43354 -313.15859 -313.15859 -7.7327597 59.309825 -44.42892 -38.079184 -313.15859 0 43400 -313.1586 -313.1586 -0.74356703 0.57366227 1.4516316 -4.2559949 -313.1586 0 43500 -313.1586 -313.1586 0.17833488 0.078282144 0.18383421 0.27288829 -313.1586 0 43600 -313.1586 -313.1586 0.005485597 0.0070674059 0.0034301689 0.0059592161 -313.1586 0 43616 -313.1586 -313.1586 0.011848649 0.010994121 0.021754218 0.0027976064 -313.1586 0 Loop time of 4.67416 on 1 procs for 262 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 = -313.158589117 -313.158604669 -313.158604669 Force two-norm initial, final = 0.102022 2.9891e-05 Force max component initial, final = 0.0719446 2.63894e-05 Final line search alpha, max atom move = 1 2.63894e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2489 | 4.2489 | 4.2489 | 0.0 | 90.90 Neigh | 0.10257 | 0.10257 | 0.10257 | 0.0 | 2.19 Comm | 0.09886 | 0.09886 | 0.09886 | 0.0 | 2.12 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.017009 | 0.017009 | 0.017009 | 0.0 | 0.36 Other | | 0.2067 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25238 ave 25238 max 25238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25238 Ave neighs/atom = 217.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43616 -313.16482 -313.16482 -7.5590078 60.346807 -45.480489 -37.543342 -313.16482 0 43700 -313.16484 -313.16484 1.1338268 1.375616 1.6345827 0.39128164 -313.16484 0 43800 -313.16484 -313.16484 0.30012655 0.14818294 0.058320831 0.69387588 -313.16484 0 43900 -313.16484 -313.16484 -0.006764146 -0.1520937 -0.14254337 0.27434463 -313.16484 0 44000 -313.16484 -313.16484 -0.010268869 0.022650403 -0.025028557 -0.028428453 -313.16484 0 44100 -313.16484 -313.16484 -0.00015380233 0.00161116 0.00018692285 -0.0022594899 -313.16484 0 44200 -313.16484 -313.16484 -4.4313269e-06 -6.5271894e-06 -1.1992213e-05 5.2254215e-06 -313.16484 0 44300 -313.16484 -313.16484 -2.3806366e-07 -3.3571924e-06 2.5231612e-06 1.1984014e-07 -313.16484 0 44400 -313.16484 -313.16484 -2.4010261e-07 -2.3130537e-07 -2.5852737e-07 -2.304751e-07 -313.16484 0 44435 -313.16484 -313.16484 6.1975974e-09 1.8098609e-08 -3.8918036e-08 3.941222e-08 -313.16484 0 Loop time of 14.5223 on 1 procs for 819 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 = -313.164823308 -313.164838718 -313.164838718 Force two-norm initial, final = 0.103276 7.1151e-11 Force max component initial, final = 0.0732018 4.78084e-11 Final line search alpha, max atom move = 1 4.78084e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.263 | 13.263 | 13.263 | 0.0 | 91.33 Neigh | 0.048274 | 0.048274 | 0.048274 | 0.0 | 0.33 Comm | 0.17943 | 0.17943 | 0.17943 | 0.0 | 1.24 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0023746 | 0.0023746 | 0.0023746 | 0.0 | 0.02 Other | | 1.028 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25238 ave 25238 max 25238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25238 Ave neighs/atom = 217.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44435 -313.17093 -313.17093 -7.3759286 61.26255 -46.536224 -36.854112 -313.17093 0 44500 -313.17094 -313.17094 0.43167502 -0.18820365 1.4161471 0.067081592 -313.17094 0 44600 -313.17094 -313.17094 -0.10130867 -0.14056121 0.041366517 -0.20473133 -313.17094 0 44700 -313.17094 -313.17094 -0.018620986 -0.04546928 0.058284667 -0.068678345 -313.17094 0 44765 -313.17094 -313.17094 -0.007067952 -0.017355004 -0.014814984 0.010966132 -313.17094 0 Loop time of 5.86817 on 1 procs for 330 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 = -313.170928564 -313.170943738 -313.170943738 Force two-norm initial, final = 0.104361 3.90006e-05 Force max component initial, final = 0.0743118 2.10503e-05 Final line search alpha, max atom move = 1 2.10503e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3513 | 5.3513 | 5.3513 | 0.0 | 91.19 Neigh | 0.047773 | 0.047773 | 0.047773 | 0.0 | 0.81 Comm | 0.072859 | 0.072859 | 0.072859 | 0.0 | 1.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.01 Other | | 0.3952 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44765 -313.17688 -313.17688 -7.1543624 62.069518 -47.543872 -35.988733 -313.17688 0 44800 -313.17689 -313.17689 1.4032899 1.2754283 0.9758197 1.9586217 -313.17689 0 44900 -313.17689 -313.17689 0.48761455 1.4694769 0.78279787 -0.78943114 -313.17689 0 45000 -313.17689 -313.17689 0.025520492 0.055000849 0.16993804 -0.14837741 -313.17689 0 45100 -313.17689 -313.17689 -0.072632669 0.013153654 -0.072783314 -0.15826835 -313.17689 0 45200 -313.17689 -313.17689 -0.0057094114 -0.0015320623 -0.00062300921 -0.014973163 -313.17689 0 45300 -313.17689 -313.17689 -5.5066362e-07 6.5676764e-05 -8.124438e-05 1.3915625e-05 -313.17689 0 45380 -313.17689 -313.17689 -1.0692769e-06 -1.3155636e-06 -1.43672e-06 -4.5554713e-07 -313.17689 0 Loop time of 10.9439 on 1 procs for 615 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 = -313.176877361 -313.176892204 -313.176892204 Force two-norm initial, final = 0.105247 2.57821e-09 Force max component initial, final = 0.0752899 1.74279e-09 Final line search alpha, max atom move = 1 1.74279e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.228 | 10.228 | 10.228 | 0.0 | 93.46 Neigh | 0.053068 | 0.053068 | 0.053068 | 0.0 | 0.48 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 1.01 Output | 0.016575 | 0.016575 | 0.016575 | 0.0 | 0.15 Modify | 0.018164 | 0.018164 | 0.018164 | 0.0 | 0.17 Other | | 0.5175 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45380 -313.18279 -313.18279 -34.129958 -0.31172665 -59.602952 -42.475196 -313.18279 0 45400 -313.1828 -313.1828 -0.11392711 0.061545869 0.25739985 -0.66072704 -313.1828 0 45500 -313.1828 -313.1828 -0.5870178 -0.85810421 -0.74893017 -0.15401903 -313.1828 0 45600 -313.1828 -313.1828 0.027022516 -0.090432197 0.049969793 0.12152995 -313.1828 0 45700 -313.1828 -313.1828 -0.0037875379 -0.087456867 0.0098078875 0.066286366 -313.1828 0 45800 -313.1828 -313.1828 -0.0049069177 -0.0066407571 -0.0031138183 -0.0049661777 -313.1828 0 45900 -313.1828 -313.1828 -6.0935428e-07 1.0257077e-06 -9.998224e-07 -1.8539482e-06 -313.1828 0 45999 -313.1828 -313.1828 -1.4561363e-09 -6.5972616e-09 -1.1000999e-09 3.3289526e-09 -313.1828 0 Loop time of 10.9392 on 1 procs for 619 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 = -313.182787694 -313.182804985 -313.182804985 Force two-norm initial, final = 0.0901731 9.4201e-12 Force max component initial, final = 0.0722973 8.00188e-12 Final line search alpha, max atom move = 1 8.00188e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.11 | 10.11 | 10.11 | 0.0 | 92.42 Neigh | 0.027624 | 0.027624 | 0.027624 | 0.0 | 0.25 Comm | 0.18927 | 0.18927 | 0.18927 | 0.0 | 1.73 Output | 0.016599 | 0.016599 | 0.016599 | 0.0 | 0.15 Modify | 0.0020761 | 0.0020761 | 0.0020761 | 0.0 | 0.02 Other | | 0.5933 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 45999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45999 -313.18853 -313.18853 -6.9973739 62.573238 -49.631399 -33.933961 -313.18853 0 46000 -313.18853 -313.18853 8.115376 8.6902237 0.45828485 15.19762 -313.18853 0 46100 -313.18854 -313.18854 -0.079330141 -1.4696597 1.8224677 -0.59079843 -313.18854 0 46200 -313.18854 -313.18854 0.027330228 0.14133231 0.14854934 -0.20789097 -313.18854 0 46300 -313.18854 -313.18854 -0.014551119 0.010327559 -0.020058892 -0.033922023 -313.18854 0 46400 -313.18854 -313.18854 0.00015027146 0.00026321902 1.5678171e-05 0.0001719172 -313.18854 0 46500 -313.18854 -313.18854 5.2324434e-08 -1.7071887e-07 2.6195538e-07 6.5736793e-08 -313.18854 0 46530 -313.18854 -313.18854 6.3185049e-09 -7.2719013e-09 -6.1007271e-09 3.2328143e-08 -313.18854 0 Loop time of 9.43896 on 1 procs for 531 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 = -313.188529007 -313.1885429 -313.1885429 Force two-norm initial, final = 0.106007 4.70925e-11 Force max component initial, final = 0.0758968 3.92122e-11 Final line search alpha, max atom move = 1 3.92122e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5993 | 8.5993 | 8.5993 | 0.0 | 91.10 Neigh | 0.065796 | 0.065796 | 0.065796 | 0.0 | 0.70 Comm | 0.20793 | 0.20793 | 0.20793 | 0.0 | 2.20 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.01 Other | | 0.5643 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46530 -313.19403 -313.19403 -6.669848 63.062121 -50.495155 -32.57651 -313.19403 0 46600 -313.19404 -313.19404 0.38380442 0.53842024 0.15816544 0.45482759 -313.19404 0 46700 -313.19404 -313.19404 -0.053106624 -0.034385148 -0.1125925 -0.012342224 -313.19404 0 46800 -313.19404 -313.19404 -0.0094775335 -0.0024165242 -0.0056638992 -0.020352177 -313.19404 0 46900 -313.19404 -313.19404 1.6246234e-07 -0.00018250522 0.00023596737 -5.297476e-05 -313.19404 0 46945 -313.19404 -313.19404 -7.8864986e-08 2.3562301e-07 -5.1960757e-07 4.7389594e-08 -313.19404 0 Loop time of 7.3557 on 1 procs for 415 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.194028102 -313.194041378 -313.194041378 Force two-norm initial, final = 0.106352 2.6705e-08 Force max component initial, final = 0.076489 5.15235e-09 Final line search alpha, max atom move = 0.5 2.57618e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6637 | 6.6637 | 6.6637 | 0.0 | 90.59 Neigh | 0.11137 | 0.11137 | 0.11137 | 0.0 | 1.51 Comm | 0.19371 | 0.19371 | 0.19371 | 0.0 | 2.63 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.021329 | 0.021329 | 0.021329 | 0.0 | 0.29 Other | | 0.3654 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 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 : 46945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46945 -313.19932 -313.19932 -33.373383 0.70284913 -62.340104 -38.482893 -313.19932 0 47000 -313.19934 -313.19934 -0.93001657 -2.7291592 -0.5722274 0.51133688 -313.19934 0 47100 -313.19934 -313.19934 0.0026928813 -0.079817572 -0.015371769 0.10326799 -313.19934 0 47185 -313.19934 -313.19934 -0.047581785 -0.072460973 -0.038185157 -0.032099225 -313.19934 0 Loop time of 4.2148 on 1 procs for 240 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 = -313.199322664 -313.199338108 -313.199338108 Force two-norm initial, final = 0.0900799 0.000126763 Force max component initial, final = 0.0756126 8.78829e-05 Final line search alpha, max atom move = 1 8.78829e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9823 | 3.9823 | 3.9823 | 0.0 | 94.48 Neigh | 0.0069828 | 0.0069828 | 0.0069828 | 0.0 | 0.17 Comm | 0.050162 | 0.050162 | 0.050162 | 0.0 | 1.19 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.01 Other | | 0.1747 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 47185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47185 -313.20444 -313.20444 -6.3635705 62.783304 -52.359116 -29.5149 -313.20444 0 47200 -313.20445 -313.20445 -0.69756233 -0.50268998 -0.63948878 -0.95050823 -313.20445 0 47300 -313.20446 -313.20446 0.065574689 -0.16437122 0.38680818 -0.025712899 -313.20446 0 47400 -313.20446 -313.20446 -0.15665295 -0.27504238 -0.040848364 -0.15406811 -313.20446 0 47500 -313.20446 -313.20446 0.039914957 0.05761901 -0.030897259 0.093023119 -313.20446 0 47600 -313.20446 -313.20446 0.00040546748 0.0022766763 -0.0010873233 2.7049508e-05 -313.20446 0 47674 -313.20446 -313.20446 9.2331231e-07 1.5890285e-06 1.3389296e-06 -1.5802114e-07 -313.20446 0 Loop time of 8.60723 on 1 procs for 489 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 = -313.20444351 -313.204455342 -313.204455342 Force two-norm initial, final = 0.106 3.81432e-09 Force max component initial, final = 0.0761468 1.92712e-09 Final line search alpha, max atom move = 1 1.92712e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8605 | 7.8605 | 7.8605 | 0.0 | 91.32 Neigh | 0.066197 | 0.066197 | 0.066197 | 0.0 | 0.77 Comm | 0.22046 | 0.22046 | 0.22046 | 0.0 | 2.56 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.25 Other | | 0.4384 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 47674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47674 -313.20924 -313.20924 -5.8864717 62.984513 -53.03943 -27.604499 -313.20924 0 47700 -313.20925 -313.20925 -1.1618376 -5.4566035 1.3931335 0.57795718 -313.20925 0 47800 -313.20925 -313.20925 -0.26722923 -0.54647854 -0.13932794 -0.11588121 -313.20925 0 47900 -313.20925 -313.20925 -0.12146985 -0.060817592 -0.10734635 -0.19624559 -313.20925 0 48000 -313.20925 -313.20925 -0.00083900317 -0.0015575038 -0.0001985966 -0.00076090911 -313.20925 0 Loop time of 5.76984 on 1 procs for 326 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 = -313.209236124 -313.209247167 -313.209247167 Force two-norm initial, final = 0.10585 2.76129e-06 Force max component initial, final = 0.0763902 1.88887e-06 Final line search alpha, max atom move = 1 1.88887e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.375 | 5.375 | 5.375 | 0.0 | 93.16 Neigh | 0.043621 | 0.043621 | 0.043621 | 0.0 | 0.76 Comm | 0.038313 | 0.038313 | 0.038313 | 0.0 | 0.66 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.01 Other | | 0.312 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 48000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48000 -313.21367 -313.21367 -5.4217857 62.990844 -53.704953 -25.551247 -313.21367 0 48100 -313.21368 -313.21368 -0.1155585 0.22810463 -0.67979904 0.10501891 -313.21368 0 48200 -313.21368 -313.21368 0.23781782 -0.023793524 0.36956664 0.36768035 -313.21368 0 48300 -313.21368 -313.21368 -0.050952751 0.2381873 -0.36822215 -0.022823408 -313.21368 0 48400 -313.21368 -313.21368 0.0059567676 -0.011342246 0.021200647 0.0080119023 -313.21368 0 48484 -313.21368 -313.21368 8.0523621e-05 0.00020907536 2.4659738e-05 7.8357679e-06 -313.21368 0 Loop time of 8.47015 on 1 procs for 484 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 = -313.213673515 -313.213683712 -313.213683712 Force two-norm initial, final = 0.105522 5.98807e-07 Force max component initial, final = 0.0763973 2.53555e-07 Final line search alpha, max atom move = 1 2.53555e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8509 | 7.8509 | 7.8509 | 0.0 | 92.69 Neigh | 0.04637 | 0.04637 | 0.04637 | 0.0 | 0.55 Comm | 0.086938 | 0.086938 | 0.086938 | 0.0 | 1.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.01 Other | | 0.4846 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 48484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48484 -313.21773 -313.21773 -4.9193946 62.877678 -54.315154 -23.320707 -313.21773 0 48500 -313.21773 -313.21773 -1.9462952 -2.4956252 -1.8569586 -1.4863018 -313.21773 0 48600 -313.21774 -313.21774 0.085186824 -0.20683562 0.12849714 0.33389895 -313.21774 0 48700 -313.21774 -313.21774 0.11918295 0.32497993 0.10032341 -0.067754481 -313.21774 0 48800 -313.21774 -313.21774 0.15369151 0.23807614 0.040305016 0.18269336 -313.21774 0 48900 -313.21774 -313.21774 -0.00062206557 -0.0056919864 0.0089949274 -0.0051691377 -313.21774 0 49000 -313.21774 -313.21774 -8.7449738e-05 -2.1370152e-05 -9.1111451e-06 -0.00023186792 -313.21774 0 49030 -313.21774 -313.21774 8.9291359e-06 -4.1728756e-05 -2.0506865e-05 8.9023029e-05 -313.21774 0 Loop time of 9.55834 on 1 procs for 546 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 = -313.217725806 -313.217735135 -313.217735135 Force two-norm initial, final = 0.105053 1.56074e-07 Force max component initial, final = 0.0762595 1.0797e-07 Final line search alpha, max atom move = 1 1.0797e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7706 | 8.7706 | 8.7706 | 0.0 | 91.76 Neigh | 0.065238 | 0.065238 | 0.065238 | 0.0 | 0.68 Comm | 0.1384 | 0.1384 | 0.1384 | 0.0 | 1.45 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.01 Other | | 0.5827 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 49030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49030 -313.22138 -313.22138 -44.818676 40.349061 -54.869161 -119.93593 -313.22138 0 49100 -313.22144 -313.22144 5.2699174 6.257325 -5.5432002 15.095627 -313.22144 0 49200 -313.22145 -313.22145 0.92191 -3.4092431 0.69854685 5.4764263 -313.22145 0 49300 -313.22145 -313.22145 0.89563268 -1.4411419 1.1374861 2.9905538 -313.22145 0 49400 -313.22145 -313.22145 -0.012292345 -0.0057161487 -0.016797019 -0.014363867 -313.22145 0 49500 -313.22145 -313.22145 0.0013190629 0.0045263782 0.0029142545 -0.0034834439 -313.22145 0 49600 -313.22145 -313.22145 0.00015256258 -0.00013690759 0.0013053114 -0.00071071601 -313.22145 0 49633 -313.22145 -313.22145 -0.00026967934 -0.00032484742 -6.6341581e-05 -0.00041784901 -313.22145 0 Loop time of 10.849 on 1 procs for 603 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 = -313.221384122 -313.221449327 -313.221449327 Force two-norm initial, final = 0.16792 6.48257e-07 Force max component initial, final = 0.14546 5.06782e-07 Final line search alpha, max atom move = 1 5.06782e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8223 | 9.8223 | 9.8223 | 0.0 | 90.54 Neigh | 0.3146 | 0.3146 | 0.3146 | 0.0 | 2.90 Comm | 0.23815 | 0.23815 | 0.23815 | 0.0 | 2.20 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.01 Other | | 0.4724 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 49633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49633 -313.22478 -313.22478 -4.1148453 62.517224 -55.576278 -19.285482 -313.22478 0 49700 -313.22478 -313.22478 0.0055203323 0.25769417 0.18003026 -0.42116343 -313.22478 0 49800 -313.22478 -313.22478 -0.022331384 0.050874246 -0.11698174 -0.00088665639 -313.22478 0 49900 -313.22478 -313.22478 0.0049163078 -0.0090387493 -0.029071017 0.05285869 -313.22478 0 50000 -313.22478 -313.22478 -0.014353787 -0.013942891 -0.016646666 -0.012471805 -313.22478 0 50100 -313.22478 -313.22478 1.3501795e-05 6.006037e-06 2.0897873e-05 1.3601476e-05 -313.22478 0 50200 -313.22478 -313.22478 -1.1599346e-08 -6.9199014e-09 8.4676625e-10 -2.8724904e-08 -313.22478 0 50300 -313.22478 -313.22478 1.0984649e-09 -1.012876e-08 4.1460177e-09 9.2781365e-09 -313.22478 0 Loop time of 11.6546 on 1 procs for 667 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 = -313.224776747 -313.224784494 -313.224784494 Force two-norm initial, final = 0.104366 1.84579e-11 Force max component initial, final = 0.0758173 1.22827e-11 Final line search alpha, max atom move = 1 1.22827e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 91.52 Neigh | 0.041863 | 0.041863 | 0.041863 | 0.0 | 0.36 Comm | 0.16931 | 0.16931 | 0.16931 | 0.0 | 1.45 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.01 Other | | 0.775 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 50300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50300 -313.22764 -313.22764 -3.5061274 62.028022 -56.016358 -16.530046 -313.22764 0 50400 -313.22765 -313.22765 -0.08051346 -0.11343281 -0.046460988 -0.081646585 -313.22765 0 50500 -313.22765 -313.22765 0.0085450529 0.01677858 0.0064562176 0.0024003612 -313.22765 0 50524 -313.22765 -313.22765 -0.0061715363 -0.0038685031 -0.012035202 -0.0026109037 -313.22765 0 Loop time of 3.92185 on 1 procs for 224 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 = -313.22763816 -313.227645087 -313.227645087 Force two-norm initial, final = 0.103522 1.65701e-05 Force max component initial, final = 0.0752236 1.45963e-05 Final line search alpha, max atom move = 1 1.45963e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5532 | 3.5532 | 3.5532 | 0.0 | 90.60 Neigh | 0.041855 | 0.041855 | 0.041855 | 0.0 | 1.07 Comm | 0.09334 | 0.09334 | 0.09334 | 0.0 | 2.38 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.020798 | 0.020798 | 0.020798 | 0.0 | 0.53 Other | | 0.2125 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 50524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50524 -313.23 -313.23 -2.8693909 61.407197 -56.408044 -13.607325 -313.23 0 50600 -313.23 -313.23 0.15540576 0.51399485 -0.089293945 0.041516359 -313.23 0 50700 -313.23 -313.23 0.080763063 0.075343153 0.18028582 -0.013339786 -313.23 0 50800 -313.23 -313.23 0.13983515 0.035558355 0.3061732 0.077773908 -313.23 0 50900 -313.23 -313.23 -0.0096699181 -0.028395899 -0.03739137 0.036777515 -313.23 0 51000 -313.23 -313.23 -8.3413528e-05 -0.0008617255 -0.0024588681 0.003070353 -313.23 0 51014 -313.23 -313.23 -0.0036564579 -0.010140394 -0.0039086155 0.0030796353 -313.23 0 Loop time of 8.55092 on 1 procs for 490 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 = -313.229996237 -313.230002413 -313.230002413 Force two-norm initial, final = 0.102605 1.3712e-05 Force max component initial, final = 0.0744704 1.22967e-05 Final line search alpha, max atom move = 1 1.22967e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9604 | 7.9604 | 7.9604 | 0.0 | 93.09 Neigh | 0.023809 | 0.023809 | 0.023809 | 0.0 | 0.28 Comm | 0.16652 | 0.16652 | 0.16652 | 0.0 | 1.95 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.01 Other | | 0.3989 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25254 ave 25254 max 25254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25254 Ave neighs/atom = 217.707 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 : 51014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51014 -313.23182 -313.23182 -2.1902915 60.65625 -56.717899 -10.509226 -313.23182 0 51100 -313.23183 -313.23183 0.0099422945 -0.0096538489 0.068300123 -0.02881939 -313.23183 0 51200 -313.23183 -313.23183 -0.0091578391 -0.007631975 -0.0050571167 -0.014784426 -313.23183 0 51300 -313.23183 -313.23183 -0.0012550094 -0.0014453425 0.003435679 -0.0057553648 -313.23183 0 51400 -313.23183 -313.23183 3.8767888e-06 3.6714169e-06 3.9750726e-06 3.9838769e-06 -313.23183 0 51450 -313.23183 -313.23183 -1.3544508e-08 -1.2716325e-08 -1.4842874e-08 -1.3074324e-08 -313.23183 0 Loop time of 7.56784 on 1 procs for 436 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 = -313.231822911 -313.231828432 -313.231828432 Force two-norm initial, final = 0.10161 4.2948e-11 Force max component initial, final = 0.0735594 1.80013e-11 Final line search alpha, max atom move = 1 1.80013e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0068 | 7.0068 | 7.0068 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063123 | 0.063123 | 0.063123 | 0.0 | 0.83 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.01 Other | | 0.4968 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25254 ave 25254 max 25254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25254 Ave neighs/atom = 217.707 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 : 51450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51450 -313.23309 -313.23309 -1.477316 59.794394 -56.969548 -7.256794 -313.23309 0 51500 -313.2331 -313.2331 0.25993943 0.16925302 -0.03264647 0.64321175 -313.2331 0 51600 -313.2331 -313.2331 -0.10975458 0.16205354 -0.36776171 -0.12355558 -313.2331 0 51700 -313.2331 -313.2331 -0.074798502 -0.11231746 0.030668934 -0.14274698 -313.2331 0 51800 -313.2331 -313.2331 -0.0090635571 -0.011558258 -0.015224282 -0.00040813207 -313.2331 0 51900 -313.2331 -313.2331 -1.1589052e-05 -7.9453126e-06 -1.403982e-05 -1.2782024e-05 -313.2331 0 52000 -313.2331 -313.2331 5.4087839e-09 -2.6283876e-08 5.2007854e-08 -9.4976262e-09 -313.2331 0 52043 -313.2331 -313.2331 -2.4420904e-09 -6.8906375e-09 -7.5722349e-09 7.1366012e-09 -313.2331 0 Loop time of 10.3385 on 1 procs for 593 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 = -313.233090913 -313.233095902 -313.233095902 Force two-norm initial, final = 0.100605 1.73566e-11 Force max component initial, final = 0.072514 9.18354e-12 Final line search alpha, max atom move = 1 9.18354e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4041 | 9.4041 | 9.4041 | 0.0 | 90.96 Neigh | 0.043331 | 0.043331 | 0.043331 | 0.0 | 0.42 Comm | 0.25451 | 0.25451 | 0.25451 | 0.0 | 2.46 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.01 Other | | 0.6349 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 52043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52043 -313.23377 -313.23377 -0.73636279 58.795742 -57.161941 -3.8428902 -313.23377 0 52100 -313.23378 -313.23378 -0.37866637 -0.48827053 -0.20164061 -0.44608798 -313.23378 0 52200 -313.23378 -313.23378 0.2428584 0.19625753 0.44750057 0.084817097 -313.23378 0 52300 -313.23378 -313.23378 -0.082114231 -0.25279167 0.023105998 -0.016657021 -313.23378 0 52400 -313.23378 -313.23378 -0.00046266007 -0.0027596685 -0.0035501531 0.0049218414 -313.23378 0 52437 -313.23378 -313.23378 8.1546324e-05 0.000736665 0.0011068961 -0.0015989221 -313.23378 0 Loop time of 6.85189 on 1 procs for 394 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 = -313.233773911 -313.233778518 -313.233778518 Force two-norm initial, final = 0.0995919 5.94934e-06 Force max component initial, final = 0.0713028 1.93905e-06 Final line search alpha, max atom move = 1 1.93905e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1153 | 6.1153 | 6.1153 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078599 | 0.078599 | 0.078599 | 0.0 | 1.15 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.021141 | 0.021141 | 0.021141 | 0.0 | 0.31 Other | | 0.6367 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52437 -313.23385 -313.23385 0.035048548 57.672298 -57.289513 -0.27763988 -313.23385 0 52500 -313.23385 -313.23385 0.067094205 -0.068138238 0.349843 -0.080422141 -313.23385 0 52600 -313.23385 -313.23385 -0.022386051 -0.13525074 0.07974871 -0.011656122 -313.23385 0 52700 -313.23385 -313.23385 -0.015776061 -0.020948626 -0.014796845 -0.011582712 -313.23385 0 52800 -313.23385 -313.23385 -5.4701121e-07 4.1249767e-05 5.1687362e-05 -9.4578162e-05 -313.23385 0 52822 -313.23385 -313.23385 1.4823772e-05 1.4409069e-05 1.4756396e-05 1.5305852e-05 -313.23385 0 Loop time of 6.71643 on 1 procs for 385 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 = -313.23384665 -313.233851054 -313.233851054 Force two-norm initial, final = 0.0986092 3.69689e-08 Force max component initial, final = 0.0699403 1.85617e-08 Final line search alpha, max atom move = 1 1.85617e-08 Iterations, force evaluations = 385 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1206 | 6.1206 | 6.1206 | 0.0 | 91.13 Neigh | 0.022142 | 0.022142 | 0.022142 | 0.0 | 0.33 Comm | 0.15533 | 0.15533 | 0.15533 | 0.0 | 2.31 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.02 Other | | 0.4171 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 52822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52822 -313.23351 -313.23351 54.306617 -49.558809 78.94878 133.52988 -313.23351 0 52900 -313.23368 -313.23368 -1.620041 1.3584788 -1.3900252 -4.8285767 -313.23368 0 53000 -313.2337 -313.2337 -1.2820672 -3.1415226 3.8665184 -4.5711975 -313.2337 0 53100 -313.2337 -313.2337 -1.9950686 -2.7848461 1.1315573 -4.3319168 -313.2337 0 53200 -313.2337 -313.2337 -0.096721469 -0.3387157 0.25453123 -0.20597994 -313.2337 0 53300 -313.2337 -313.2337 -0.083682746 -0.069050618 -0.036622973 -0.14537465 -313.2337 0 53400 -313.2337 -313.2337 -0.011200113 -0.029607126 0.017966845 -0.021960057 -313.2337 0 53500 -313.2337 -313.2337 -0.01887052 -0.0088258168 -0.01716302 -0.030622723 -313.2337 0 53600 -313.2337 -313.2337 0.00015959099 0.00028822928 0.00025274065 -6.2196978e-05 -313.2337 0 53700 -313.2337 -313.2337 7.5213786e-08 8.6925746e-07 -6.4939176e-07 5.7756584e-09 -313.2337 0 53774 -313.2337 -313.2337 -1.1229932e-09 -2.0452612e-09 1.9211329e-09 -3.2448512e-09 -313.2337 0 Loop time of 17.0998 on 1 procs for 952 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 = -313.233513817 -313.233701827 -313.233701827 Force two-norm initial, final = 0.198206 7.4625e-12 Force max component initial, final = 0.161934 3.93502e-12 Final line search alpha, max atom move = 1 3.93502e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.492 | 15.492 | 15.492 | 0.0 | 90.60 Neigh | 0.48045 | 0.48045 | 0.48045 | 0.0 | 2.81 Comm | 0.30726 | 0.30726 | 0.30726 | 0.0 | 1.80 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.01 Other | | 0.8172 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53774 -313.23279 -313.23279 1.1675103 -58.457852 56.619314 5.3410694 -313.23279 0 53800 -313.23279 -313.23279 0.1462309 -0.021883708 -0.16885399 0.6294304 -313.23279 0 53900 -313.23279 -313.23279 0.033316517 -0.038614615 0.073363464 0.065200703 -313.23279 0 53913 -313.23279 -313.23279 -0.0020563745 -0.0020077291 0.0046959029 -0.0088572974 -313.23279 0 Loop time of 2.41871 on 1 procs for 139 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 = -313.232785951 -313.232790551 -313.232790551 Force two-norm initial, final = 0.0989577 3.84631e-05 Force max component initial, final = 0.0709005 1.07425e-05 Final line search alpha, max atom move = 1 1.07425e-05 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2075 | 2.2075 | 2.2075 | 0.0 | 91.27 Neigh | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.07 Comm | 0.023391 | 0.023391 | 0.023391 | 0.0 | 0.97 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Other | | 0.1857 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 53913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53913 -313.23131 -313.23131 -25.06329 -74.349878 56.439458 -57.27945 -313.23131 0 54000 -313.23134 -313.23134 -1.6663103 -6.9416054 2.6257558 -0.68308139 -313.23134 0 54100 -313.23134 -313.23134 -0.15575826 0.9346923 -1.7839006 0.38193349 -313.23134 0 54200 -313.23134 -313.23134 -0.36237656 -0.41226146 -0.018427094 -0.65644112 -313.23134 0 54300 -313.23134 -313.23134 0.1792884 0.14787931 0.19268436 0.19730151 -313.23134 0 54400 -313.23134 -313.23134 0.026827503 0.0021915841 0.054974052 0.023316873 -313.23134 0 54500 -313.23134 -313.23134 0.0019061423 0.0033640927 0.00058763914 0.001766695 -313.23134 0 54600 -313.23134 -313.23134 2.1352081e-05 9.6173964e-06 2.885545e-05 2.5583395e-05 -313.23134 0 54672 -313.23134 -313.23134 3.6439755e-06 9.7332478e-06 1.5086181e-05 -1.3887503e-05 -313.23134 0 Loop time of 13.4059 on 1 procs for 759 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 = -313.231313159 -313.231342292 -313.231342292 Force two-norm initial, final = 0.133103 2.79121e-08 Force max component initial, final = 0.0901752 1.82954e-08 Final line search alpha, max atom move = 1 1.82954e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.215 | 12.215 | 12.215 | 0.0 | 91.12 Neigh | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.76 Comm | 0.22105 | 0.22105 | 0.22105 | 0.0 | 1.65 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.022236 | 0.022236 | 0.022236 | 0.0 | 0.17 Other | | 0.845 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25262 ave 25262 max 25262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25262 Ave neighs/atom = 217.776 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 : 54672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54672 -313.22938 -313.22938 2.4160707 -60.445974 56.33131 11.362876 -313.22938 0 54700 -313.22939 -313.22939 0.93973967 2.8765818 -0.21178457 0.15442176 -313.22939 0 54800 -313.22939 -313.22939 -0.052292764 0.0095640434 -0.036791202 -0.12965113 -313.22939 0 54900 -313.22939 -313.22939 -0.013753897 -0.021975936 -0.00011259884 -0.019173156 -313.22939 0 55000 -313.22939 -313.22939 -0.00056868328 -0.00079929089 -0.00075051126 -0.0001562477 -313.22939 0 55100 -313.22939 -313.22939 -4.426636e-08 -3.1069202e-07 -2.6903434e-07 4.4692728e-07 -313.22939 0 55200 -313.22939 -313.22939 -2.7716228e-08 3.0154043e-08 -1.6679637e-07 5.3493644e-08 -313.22939 0 55300 -313.22939 -313.22939 1.002642e-09 -3.8610369e-09 -4.8277488e-10 7.3517379e-09 -313.22939 0 55360 -313.22939 -313.22939 2.4115516e-09 5.6909875e-09 5.0422983e-10 1.0394374e-09 -313.22939 0 Loop time of 12.0643 on 1 procs for 688 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 = -313.229380543 -313.229386141 -313.229386141 Force two-norm initial, final = 0.10126 8.07757e-12 Force max component initial, final = 0.0733095 6.90253e-12 Final line search alpha, max atom move = 1 6.90253e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 91.10 Neigh | 0.044122 | 0.044122 | 0.044122 | 0.0 | 0.37 Comm | 0.25507 | 0.25507 | 0.25507 | 0.0 | 2.11 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.01 Other | | 0.7726 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 55360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55360 -313.2269 -313.2269 3.0913381 -61.182753 56.020875 14.435892 -313.2269 0 55400 -313.2269 -313.2269 0.20937948 -0.0041167032 0.31387275 0.31838241 -313.2269 0 55500 -313.2269 -313.2269 0.0097283346 0.036254186 -0.009555746 0.0024865633 -313.2269 0 55600 -313.2269 -313.2269 0.00031071872 0.00012741329 0.00072237983 8.2363027e-05 -313.2269 0 55610 -313.2269 -313.2269 0.004019254 -0.00042773708 0.0079212302 0.0045642689 -313.2269 0 Loop time of 4.42288 on 1 procs for 250 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 = -313.226896658 -313.226902936 -313.226902936 Force two-norm initial, final = 0.102279 1.12071e-05 Force max component initial, final = 0.0742033 9.60647e-06 Final line search alpha, max atom move = 1 9.60647e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0222 | 4.0222 | 4.0222 | 0.0 | 90.94 Neigh | 0.044145 | 0.044145 | 0.044145 | 0.0 | 1.00 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 2.46 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.01 Other | | 0.2469 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 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 : 55610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55610 -313.22391 -313.22391 3.7370641 -61.791511 55.655848 17.346855 -313.22391 0 55700 -313.22392 -313.22392 0.039824654 -0.062089603 0.080866397 0.10069717 -313.22392 0 55800 -313.22392 -313.22392 0.015997569 0.054107941 0.018000443 -0.024115675 -313.22392 0 55900 -313.22392 -313.22392 0.0079070365 -0.0028446576 0.013570787 0.01299498 -313.22392 0 55953 -313.22392 -313.22392 -0.010156466 0.0092176768 -0.019928452 -0.019758624 -313.22392 0 Loop time of 5.98006 on 1 procs for 343 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 = -313.223913731 -313.223920782 -313.223920782 Force two-norm initial, final = 0.103243 3.62712e-05 Force max component initial, final = 0.0749419 2.41684e-05 Final line search alpha, max atom move = 1 2.41684e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4834 | 5.4834 | 5.4834 | 0.0 | 91.69 Neigh | 0.003469 | 0.003469 | 0.003469 | 0.0 | 0.06 Comm | 0.07877 | 0.07877 | 0.07877 | 0.0 | 1.32 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.01 Other | | 0.4135 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 55953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55953 -313.22046 -313.22046 4.3302024 -62.261734 55.193448 20.058893 -313.22046 0 56000 -313.22047 -313.22047 -0.53871068 -0.72849732 -0.42634911 -0.4612856 -313.22047 0 56100 -313.22047 -313.22047 -0.10905611 -0.0036831259 -0.080217833 -0.24326736 -313.22047 0 56200 -313.22047 -313.22047 0.056883068 0.10072125 0.15578419 -0.085856228 -313.22047 0 56300 -313.22047 -313.22047 0.070292685 0.044112495 0.07158569 0.09517987 -313.22047 0 56351 -313.22047 -313.22047 -1.609062e-05 0.0023619022 -0.0029274332 0.00051725915 -313.22047 0 Loop time of 7.01031 on 1 procs for 398 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 = -313.220460534 -313.220468417 -313.220468417 Force two-norm initial, final = 0.104077 5.47379e-06 Force max component initial, final = 0.0755126 3.55029e-06 Final line search alpha, max atom move = 1 3.55029e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4516 | 6.4516 | 6.4516 | 0.0 | 92.03 Neigh | 0.005224 | 0.005224 | 0.005224 | 0.0 | 0.07 Comm | 0.11011 | 0.11011 | 0.11011 | 0.0 | 1.57 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.01 Other | | 0.4423 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 56351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56351 -313.21657 -313.21657 4.9126208 -62.620662 54.715625 22.6429 -313.21657 0 56400 -313.21657 -313.21657 0.17180427 0.12197139 -0.14433322 0.53777465 -313.21657 0 56500 -313.21658 -313.21658 0.024718938 -0.12670238 0.046523577 0.15433562 -313.21658 0 56600 -313.21658 -313.21658 0.039388604 -0.0012534632 0.11722644 0.0021928401 -313.21658 0 56650 -313.21658 -313.21658 0.00034485394 -0.012914517 0.0054179244 0.0085311545 -313.21658 0 Loop time of 5.21457 on 1 procs for 299 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 = -313.21656631 -313.216575075 -313.216575075 Force two-norm initial, final = 0.104867 3.22214e-05 Force max component initial, final = 0.0759483 1.56642e-05 Final line search alpha, max atom move = 1 1.56642e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8538 | 4.8538 | 4.8538 | 0.0 | 93.08 Neigh | 0.0034697 | 0.0034697 | 0.0034697 | 0.0 | 0.07 Comm | 0.076769 | 0.076769 | 0.076769 | 0.0 | 1.47 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.2797 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 56650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56650 -313.21226 -313.21226 5.4497056 -62.861036 54.170148 25.040004 -313.21226 0 56700 -313.21227 -313.21227 -2.2123747 -3.9593056 0.095421425 -2.7732398 -313.21227 0 56800 -313.21227 -313.21227 0.22053163 -0.037457853 -0.040111291 0.73916403 -313.21227 0 56900 -313.21227 -313.21227 0.31118237 0.2238981 0.052487884 0.65716113 -313.21227 0 57000 -313.21227 -313.21227 -0.0025733148 -0.0009330446 -0.0031794978 -0.0036074018 -313.21227 0 57100 -313.21227 -313.21227 -1.3412064e-06 1.716517e-05 1.6016734e-05 -3.7205523e-05 -313.21227 0 57200 -313.21227 -313.21227 1.2246054e-08 1.0804259e-08 6.700167e-08 -4.1067765e-08 -313.21227 0 57206 -313.21227 -313.21227 2.985762e-09 3.1531679e-08 9.883956e-10 -2.3562789e-08 -313.21227 0 Loop time of 9.70278 on 1 procs for 556 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 = -313.212260685 -313.21227036 -313.21227036 Force two-norm initial, final = 0.105531 5.01843e-11 Force max component initial, final = 0.0762403 3.82456e-11 Final line search alpha, max atom move = 1 3.82456e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9789 | 8.9789 | 8.9789 | 0.0 | 92.54 Neigh | 0.067228 | 0.067228 | 0.067228 | 0.0 | 0.69 Comm | 0.19059 | 0.19059 | 0.19059 | 0.0 | 1.96 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.01 Other | | 0.4645 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 57206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57206 -313.20765 -313.20765 59.636284 -54.923251 75.376683 158.45542 -313.20765 0 57300 -313.20777 -313.20777 5.0248053 11.187634 -8.0121602 11.898943 -313.20777 0 57400 -313.20778 -313.20778 0.85358531 2.707742 -0.89449398 0.7475079 -313.20778 0 57500 -313.20778 -313.20778 0.058040726 0.16041514 0.11166172 -0.097954674 -313.20778 0 57600 -313.20778 -313.20778 0.010123389 -0.33170312 0.22050411 0.14156917 -313.20778 0 57700 -313.20778 -313.20778 -0.0039854481 -0.0061004037 -0.0066120354 0.00075609473 -313.20778 0 57740 -313.20778 -313.20778 -5.2440847e-05 -5.7514447e-05 -4.7705817e-05 -5.2102276e-05 -313.20778 0 Loop time of 9.53602 on 1 procs for 534 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 = -313.207648765 -313.207777294 -313.207777294 Force two-norm initial, final = 0.223951 2.53794e-07 Force max component initial, final = 0.192182 6.97669e-08 Final line search alpha, max atom move = 1 6.97669e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5821 | 8.5821 | 8.5821 | 0.0 | 90.00 Neigh | 0.24102 | 0.24102 | 0.24102 | 0.0 | 2.53 Comm | 0.20989 | 0.20989 | 0.20989 | 0.0 | 2.20 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0029378 | 0.0029378 | 0.0029378 | 0.0 | 0.03 Other | | 0.4999 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 57740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57740 -313.20284 -313.20284 6.1858162 -62.497362 52.510623 28.544188 -313.20284 0 57800 -313.20285 -313.20285 -0.20667763 -0.13121121 -1.0338873 0.54506564 -313.20285 0 57900 -313.20285 -313.20285 -0.0059152677 -0.085651143 0.060673723 0.0072316174 -313.20285 0 57932 -313.20285 -313.20285 0.00057759367 -0.00042098983 0.044860945 -0.042707174 -313.20285 0 Loop time of 3.43506 on 1 procs for 192 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 = -313.202843398 -313.202854607 -313.202854607 Force two-norm initial, final = 0.105428 7.94238e-05 Force max component initial, final = 0.0758057 5.44114e-05 Final line search alpha, max atom move = 1 5.44114e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1386 | 3.1386 | 3.1386 | 0.0 | 91.37 Neigh | 0.062901 | 0.062901 | 0.062901 | 0.0 | 1.83 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 3.28 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.01 Other | | 0.1203 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 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 : 57932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57932 -313.19762 -313.19762 33.48924 -13.790674 54.570466 59.687928 -313.19762 0 58000 -313.19765 -313.19765 1.8089225 3.3474325 4.5483415 -2.4690064 -313.19765 0 58100 -313.19765 -313.19765 0.092787937 0.32075701 0.19625658 -0.23864978 -313.19765 0 58200 -313.19765 -313.19765 -0.00091912226 -0.08913211 -0.058078278 0.14445302 -313.19765 0 58300 -313.19765 -313.19765 0.37454469 0.39914063 0.62225064 0.1022428 -313.19765 0 58382 -313.19765 -313.19765 -0.0074566326 -0.0048797427 -0.0083505868 -0.0091395684 -313.19765 0 Loop time of 7.95956 on 1 procs for 450 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 = -313.197621412 -313.197648398 -313.197648398 Force two-norm initial, final = 0.100762 2.24553e-05 Force max component initial, final = 0.0723986 1.1086e-05 Final line search alpha, max atom move = 1 1.1086e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1572 | 7.1572 | 7.1572 | 0.0 | 89.92 Neigh | 0.089708 | 0.089708 | 0.089708 | 0.0 | 1.13 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 1.58 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.021398 | 0.021398 | 0.021398 | 0.0 | 0.27 Other | | 0.5651 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58382 -313.19242 -313.19242 33.223002 -0.83271081 61.676433 38.825285 -313.19242 0 58400 -313.19243 -313.19243 -0.54210583 -6.286154 3.2872118 1.3726247 -313.19243 0 58500 -313.19244 -313.19244 -1.9006895 -1.5762881 -2.2714095 -1.8543708 -313.19244 0 58600 -313.19244 -313.19244 0.078666007 -0.0066943558 0.099116523 0.14357585 -313.19244 0 58700 -313.19244 -313.19244 0.0093550288 0.069330563 -0.0038201956 -0.037445281 -313.19244 0 58725 -313.19244 -313.19244 0.0052172392 0.0054935841 0.0078680411 0.0022900922 -313.19244 0 Loop time of 6.02187 on 1 procs for 343 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 = -313.192420676 -313.192436131 -313.192436131 Force two-norm initial, final = 0.0896432 1.80567e-05 Force max component initial, final = 0.0748139 9.544e-06 Final line search alpha, max atom move = 1 9.544e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4928 | 5.4928 | 5.4928 | 0.0 | 91.21 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 0.39 Comm | 0.15326 | 0.15326 | 0.15326 | 0.0 | 2.54 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.01 Other | | 0.3511 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58725 -313.18697 -313.18697 6.6093627 -62.954815 49.854545 32.928358 -313.18697 0 58800 -313.18699 -313.18699 -0.56589553 1.8862176 -2.3231456 -1.2607586 -313.18699 0 58900 -313.18699 -313.18699 0.022174896 -0.0044779553 0.063218321 0.0077843225 -313.18699 0 58901 -313.18699 -313.18699 0.00012984633 0.0085390121 0.0013666307 -0.0095161038 -313.18699 0 Loop time of 3.10145 on 1 procs for 176 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 = -313.186973635 -313.186986919 -313.186986919 Force two-norm initial, final = 0.105994 1.79588e-05 Force max component initial, final = 0.076368 1.15434e-05 Final line search alpha, max atom move = 1 1.15434e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9099 | 2.9099 | 2.9099 | 0.0 | 93.82 Neigh | 0.042501 | 0.042501 | 0.042501 | 0.0 | 1.37 Comm | 0.0093405 | 0.0093405 | 0.0093405 | 0.0 | 0.30 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.01 Other | | 0.1393 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58901 -313.18129 -313.18129 6.9320816 -62.441729 48.986218 34.251755 -313.18129 0 59000 -313.1813 -313.1813 0.0061723421 -0.061004445 -0.088113877 0.16763535 -313.1813 0 59100 -313.1813 -313.1813 -0.0053090757 0.0013268969 -0.0026987814 -0.014555342 -313.1813 0 59175 -313.1813 -313.1813 0.0027605366 0.0043644063 0.0044811699 -0.00056396651 -313.1813 0 Loop time of 4.88387 on 1 procs for 274 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 = -313.181287618 -313.181301522 -313.181301522 Force two-norm initial, final = 0.105622 9.35644e-06 Force max component initial, final = 0.0757462 5.43577e-06 Final line search alpha, max atom move = 1 5.43577e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3697 | 4.3697 | 4.3697 | 0.0 | 89.47 Neigh | 0.088601 | 0.088601 | 0.088601 | 0.0 | 1.81 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 2.26 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.01 Other | | 0.3146 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59175 -313.17546 -313.17546 34.001418 0.28471273 58.963704 42.755837 -313.17546 0 59200 -313.17548 -313.17548 1.3681668 -0.941712 6.8414809 -1.7952684 -313.17548 0 59300 -313.17548 -313.17548 -0.17513358 -0.39772207 -0.090667044 -0.037011627 -313.17548 0 59400 -313.17548 -313.17548 -0.0089156377 -0.057430785 -0.041319562 0.072003433 -313.17548 0 59477 -313.17548 -313.17548 -0.00056668017 -0.0039051822 0.0034765957 -0.0012714541 -313.17548 0 Loop time of 5.28434 on 1 procs for 302 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 = -313.175460767 -313.175478131 -313.175478131 Force two-norm initial, final = 0.0897685 6.63501e-06 Force max component initial, final = 0.0715278 4.73759e-06 Final line search alpha, max atom move = 1 4.73759e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9631 | 4.9631 | 4.9631 | 0.0 | 93.92 Neigh | 0.0051429 | 0.0051429 | 0.0051429 | 0.0 | 0.10 Comm | 0.048578 | 0.048578 | 0.048578 | 0.0 | 0.92 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.01 Other | | 0.2667 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4837 ave 4837 max 4837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59477 -313.16957 -313.16957 7.0827545 -61.920941 46.887994 36.281211 -313.16957 0 59500 -313.16959 -313.16959 0.28180365 0.61030569 -0.91139715 1.1465024 -313.16959 0 59600 -313.16959 -313.16959 0.47671597 0.69454079 1.2229925 -0.48738535 -313.16959 0 59700 -313.16959 -313.16959 -0.06541792 -0.052737627 -0.1640548 0.020538672 -313.16959 0 59800 -313.16959 -313.16959 -0.0022184879 -0.017849493 0.014529892 -0.003335863 -313.16959 0 59878 -313.16959 -313.16959 -6.1653549e-06 -0.00018722981 -9.7417599e-05 0.00026615134 -313.16959 0 Loop time of 7.0584 on 1 procs for 401 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 = -313.169572783 -313.169587606 -313.169587606 Force two-norm initial, final = 0.104851 5.96109e-07 Force max component initial, final = 0.0751185 3.22873e-07 Final line search alpha, max atom move = 1 3.22873e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5381 | 6.5381 | 6.5381 | 0.0 | 92.63 Neigh | 0.045298 | 0.045298 | 0.045298 | 0.0 | 0.64 Comm | 0.12405 | 0.12405 | 0.12405 | 0.0 | 1.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.01 Other | | 0.3499 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4837 ave 4837 max 4837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59878 -313.16353 -313.16353 7.3121245 -61.069839 45.891362 37.11485 -313.16353 0 59900 -313.16354 -313.16354 0.45562267 1.5821584 0.45689073 -0.6721811 -313.16354 0 60000 -313.16354 -313.16354 0.16470206 0.17351414 0.40295125 -0.082359199 -313.16354 0 60100 -313.16354 -313.16354 0.00020658625 -0.0011707933 0.00095979277 0.0008307593 -313.16354 0 60200 -313.16354 -313.16354 0.00076785408 0.0006236868 -0.00011622346 0.0017960989 -313.16354 0 60206 -313.16354 -313.16354 0.00014128938 0.00014594118 0.00048439851 -0.00020647154 -313.16354 0 Loop time of 5.74987 on 1 procs for 328 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 = -313.163528041 -313.163543193 -313.163543193 Force two-norm initial, final = 0.103928 7.69661e-07 Force max component initial, final = 0.0740867 5.87627e-07 Final line search alpha, max atom move = 1 5.87627e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2429 | 5.2429 | 5.2429 | 0.0 | 91.18 Neigh | 0.048354 | 0.048354 | 0.048354 | 0.0 | 0.84 Comm | 0.15298 | 0.15298 | 0.15298 | 0.0 | 2.66 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.037221 | 0.037221 | 0.037221 | 0.0 | 0.65 Other | | 0.2682 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4837 ave 4837 max 4837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 60206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60206 -313.15744 -313.15744 34.251544 -11.824058 47.575 67.00369 -313.15744 0 60300 -313.15747 -313.15747 -0.53893716 1.46081 -3.3700322 0.29241083 -313.15747 0 60400 -313.15747 -313.15747 -0.71790573 -2.1806133 -1.0849287 1.1118248 -313.15747 0 60500 -313.15747 -313.15747 0.083041065 0.078062412 0.091358657 0.079702126 -313.15747 0 60600 -313.15747 -313.15747 -0.0018151249 -0.028449112 0.022776949 0.0002267886 -313.15747 0 60700 -313.15747 -313.15747 -5.4579004e-05 -8.2450062e-05 -0.00010273064 2.1443695e-05 -313.15747 0 60719 -313.15747 -313.15747 2.8253607e-07 -8.9044062e-07 -2.1485938e-06 3.8866426e-06 -313.15747 0 Loop time of 9.00079 on 1 procs for 513 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 = -313.157436048 -313.157467409 -313.157467409 Force two-norm initial, final = 0.102296 1.21716e-08 Force max component initial, final = 0.0812862 4.71515e-09 Final line search alpha, max atom move = 1 4.71515e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1543 | 8.1543 | 8.1543 | 0.0 | 90.60 Neigh | 0.10921 | 0.10921 | 0.10921 | 0.0 | 1.21 Comm | 0.14548 | 0.14548 | 0.14548 | 0.0 | 1.62 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.017371 | 0.017371 | 0.017371 | 0.0 | 0.19 Other | | 0.5743 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 60719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60719 -313.15135 -313.15135 7.3108379 -59.512499 43.664876 37.780136 -313.15135 0 60800 -313.15136 -313.15136 -0.38208653 -0.17524826 0.10207692 -1.0730882 -313.15136 0 60900 -313.15136 -313.15136 -0.013969162 -0.29607196 0.043373192 0.21079128 -313.15136 0 61000 -313.15136 -313.15136 -0.018690884 -0.016774342 -0.040419681 0.001121371 -313.15136 0 61002 -313.15136 -313.15136 0.0029855364 0.00021819168 0.0030713315 0.0056670861 -313.15136 0 Loop time of 4.99469 on 1 procs for 283 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 = -313.151347314 -313.151362666 -313.151362666 Force two-norm initial, final = 0.101558 1.3874e-05 Force max component initial, final = 0.0722014 6.87529e-06 Final line search alpha, max atom move = 1 6.87529e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5871 | 4.5871 | 4.5871 | 0.0 | 91.84 Neigh | 0.04518 | 0.04518 | 0.04518 | 0.0 | 0.90 Comm | 0.056226 | 0.056226 | 0.056226 | 0.0 | 1.13 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.017278 | 0.017278 | 0.017278 | 0.0 | 0.35 Other | | 0.2888 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 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 : 61002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61002 -313.14517 -313.14517 7.4478333 -58.364117 42.559051 38.148566 -313.14517 0 61100 -313.14518 -313.14518 -0.032930301 1.1093411 0.70457783 -1.9127099 -313.14518 0 61200 -313.14518 -313.14518 -0.017691992 -0.026092999 -0.012142079 -0.014840898 -313.14518 0 61276 -313.14518 -313.14518 -0.0085148293 -0.0092632395 -0.012671514 -0.0036097341 -313.14518 0 Loop time of 4.85918 on 1 procs for 274 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 = -313.145166432 -313.145181803 -313.145181803 Force two-norm initial, final = 0.100092 1.96554e-05 Force max component initial, final = 0.0708089 1.5373e-05 Final line search alpha, max atom move = 1 1.5373e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3639 | 4.3639 | 4.3639 | 0.0 | 89.81 Neigh | 0.063844 | 0.063844 | 0.063844 | 0.0 | 1.31 Comm | 0.075938 | 0.075938 | 0.075938 | 0.0 | 1.56 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.01 Other | | 0.3547 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 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 : 61276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61276 -313.13896 -313.13896 -5.982354 -82.814353 41.398361 23.468931 -313.13896 0 61300 -313.13898 -313.13898 0.14434469 -0.21037269 -0.23690889 0.88031566 -313.13898 0 61400 -313.13898 -313.13898 -0.267212 -0.3230567 -0.18339416 -0.29518515 -313.13898 0 61500 -313.13898 -313.13898 0.029590279 0.10768245 0.13931313 -0.15822474 -313.13898 0 61600 -313.13898 -313.13898 -0.32896186 -0.37542691 -0.14865797 -0.46280071 -313.13898 0 61700 -313.13898 -313.13898 -0.0046215339 -0.0018603509 -0.0073193659 -0.004684885 -313.13898 0 61725 -313.13898 -313.13898 0.013471712 0.022211518 0.0033799323 0.014823687 -313.13898 0 Loop time of 7.86608 on 1 procs for 449 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 = -313.138963084 -313.138977147 -313.138977147 Force two-norm initial, final = 0.11663 3.27294e-05 Force max component initial, final = 0.100474 2.69497e-05 Final line search alpha, max atom move = 1 2.69497e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2831 | 7.2831 | 7.2831 | 0.0 | 92.59 Neigh | 0.0052154 | 0.0052154 | 0.0052154 | 0.0 | 0.07 Comm | 0.16211 | 0.16211 | 0.16211 | 0.0 | 2.06 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.01 Other | | 0.4144 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25251 Ave neighs/atom = 217.681 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 : 61725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61725 -313.13278 -313.13278 7.4512733 -56.110533 40.266317 38.198036 -313.13278 0 61800 -313.1328 -313.1328 -0.10748921 0.91846449 0.39220025 -1.6331324 -313.1328 0 61900 -313.1328 -313.1328 0.04958962 0.044233349 0.035350405 0.069185106 -313.1328 0 61974 -313.1328 -313.1328 0.0017772909 -0.0026681089 0.0052242487 0.0027757328 -313.1328 0 Loop time of 4.45792 on 1 procs for 249 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 = -313.132784042 -313.132799115 -313.132799115 Force two-norm initial, final = 0.0967746 7.90528e-06 Force max component initial, final = 0.068075 6.33804e-06 Final line search alpha, max atom move = 1 6.33804e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.163 | 4.163 | 4.163 | 0.0 | 93.38 Neigh | 0.0068278 | 0.0068278 | 0.0068278 | 0.0 | 0.15 Comm | 0.046223 | 0.046223 | 0.046223 | 0.0 | 1.04 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.2411 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61974 -313.12661 -313.12661 34.394221 -43.039981 41.796415 104.42623 -313.12661 0 62000 -313.12665 -313.12665 7.9290307 -11.349017 13.89418 21.241928 -313.12665 0 62100 -313.12666 -313.12666 -2.3085946 -2.5413104 -3.9005388 -0.48393462 -313.12666 0 62200 -313.12666 -313.12666 0.1735835 0.13785937 0.1436695 0.23922163 -313.12666 0 62300 -313.12666 -313.12666 -0.24341283 -0.29314944 -0.071582902 -0.36550614 -313.12666 0 62400 -313.12666 -313.12666 0.0023347714 0.0028341966 0.0022556768 0.0019144408 -313.12666 0 62500 -313.12666 -313.12666 8.8712214e-06 3.1927387e-05 2.3830901e-05 -2.9144624e-05 -313.12666 0 62521 -313.12666 -313.12666 3.6876471e-06 -4.2500122e-06 -1.1847398e-06 1.6497693e-05 -313.12666 0 Loop time of 9.61916 on 1 procs for 547 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 = -313.126606038 -313.126664582 -313.126664582 Force two-norm initial, final = 0.1476 2.0795e-08 Force max component initial, final = 0.126694 2.00153e-08 Final line search alpha, max atom move = 1 2.00153e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6994 | 8.6994 | 8.6994 | 0.0 | 90.44 Neigh | 0.13572 | 0.13572 | 0.13572 | 0.0 | 1.41 Comm | 0.088563 | 0.088563 | 0.088563 | 0.0 | 0.92 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.01 Other | | 0.6939 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 62521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62521 -313.12059 -313.12059 7.3002953 -53.070388 37.697113 37.27416 -313.12059 0 62600 -313.1206 -313.1206 0.59199157 1.3063049 -0.97205812 1.441728 -313.1206 0 62700 -313.1206 -313.1206 0.66616089 0.72659671 0.95259256 0.31929339 -313.1206 0 62800 -313.1206 -313.1206 0.16557209 0.1718517 0.073765391 0.25109917 -313.1206 0 62900 -313.1206 -313.1206 0.010255961 0.028654289 -0.0056766338 0.0077902266 -313.1206 0 62984 -313.1206 -313.1206 3.9786969e-05 9.0452094e-08 0.00025512862 -0.00013585816 -313.1206 0 Loop time of 8.13213 on 1 procs for 463 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 = -313.12058514 -313.12059943 -313.12059943 Force two-norm initial, final = 0.0920527 4.35223e-07 Force max component initial, final = 0.0643902 3.09539e-07 Final line search alpha, max atom move = 1 3.09539e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4878 | 7.4878 | 7.4878 | 0.0 | 92.08 Neigh | 0.068008 | 0.068008 | 0.068008 | 0.0 | 0.84 Comm | 0.045574 | 0.045574 | 0.045574 | 0.0 | 0.56 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.01 Other | | 0.5294 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 62984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62984 -313.11456 -313.11456 7.2848635 -51.500958 36.429429 36.92612 -313.11456 0 63000 -313.11458 -313.11458 1.8734201 -1.9320523 0.43652327 7.1157894 -313.11458 0 63100 -313.11458 -313.11458 0.039622964 -0.12305539 0.0027655569 0.23915873 -313.11458 0 63200 -313.11458 -313.11458 -0.11597436 -0.10638231 -0.068731639 -0.17280913 -313.11458 0 63300 -313.11458 -313.11458 -0.0067233962 0.054253802 0.037047934 -0.11147192 -313.11458 0 63400 -313.11458 -313.11458 0.00037347039 -0.00012922851 0.00043805533 0.00081158436 -313.11458 0 63403 -313.11458 -313.11458 -1.9024997e-05 -0.0010560616 -0.00017519847 0.001174185 -313.11458 0 Loop time of 7.36556 on 1 procs for 419 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 = -313.114563097 -313.114576965 -313.114576965 Force two-norm initial, final = 0.0897308 5.48626e-06 Force max component initial, final = 0.0624866 1.42463e-06 Final line search alpha, max atom move = 1 1.42463e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9131 | 6.9131 | 6.9131 | 0.0 | 93.86 Neigh | 0.0051415 | 0.0051415 | 0.0051415 | 0.0 | 0.07 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 1.90 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.306 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 63403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63403 -313.1086 -313.1086 7.2426163 -49.85728 35.133659 36.451469 -313.1086 0 63500 -313.10862 -313.10862 1.0433989 -0.0069683909 1.6941059 1.4430591 -313.10862 0 63600 -313.10862 -313.10862 -0.013773838 -0.079950961 0.045004598 -0.0063751502 -313.10862 0 63700 -313.10862 -313.10862 -0.016235875 -0.0049079953 -0.012553088 -0.031246541 -313.10862 0 63800 -313.10862 -313.10862 0.006077055 0.0069772298 0.0064899205 0.0047640147 -313.10862 0 63900 -313.10862 -313.10862 4.5695999e-07 7.0385822e-07 4.9959044e-07 1.6743131e-07 -313.10862 0 63981 -313.10862 -313.10862 -8.6737955e-10 -7.9616446e-09 1.4492476e-09 3.9102583e-09 -313.10862 0 Loop time of 10.165 on 1 procs for 578 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 = -313.108604979 -313.108618352 -313.108618352 Force two-norm initial, final = 0.087254 4.05681e-11 Force max component initial, final = 0.0604929 1.12398e-11 Final line search alpha, max atom move = 1 1.12398e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3981 | 9.3981 | 9.3981 | 0.0 | 92.46 Neigh | 0.047878 | 0.047878 | 0.047878 | 0.0 | 0.47 Comm | 0.22243 | 0.22243 | 0.22243 | 0.0 | 2.19 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.21 Other | | 0.4746 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63981 -313.10273 -313.10273 7.174766 -48.139687 33.812728 35.851256 -313.10273 0 64000 -313.10274 -313.10274 -1.4813217 -0.95410246 0.4887475 -3.97861 -313.10274 0 64100 -313.10274 -313.10274 -0.15316677 0.82805805 -0.88131474 -0.40624363 -313.10274 0 64200 -313.10274 -313.10274 -0.025670511 -0.049268262 -0.015551362 -0.012191907 -313.10274 0 64300 -313.10274 -313.10274 0.010365142 0.016119444 -0.034937971 0.049913952 -313.10274 0 64301 -313.10274 -313.10274 -0.026192778 -0.034426153 -0.030985452 -0.013166728 -313.10274 0 Loop time of 5.62599 on 1 procs for 320 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 = -313.102731067 -313.10274388 -313.10274388 Force two-norm initial, final = 0.0846232 6.01145e-05 Force max component initial, final = 0.0584095 4.17727e-05 Final line search alpha, max atom move = 1 4.17727e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1892 | 5.1892 | 5.1892 | 0.0 | 92.24 Neigh | 0.0068679 | 0.0068679 | 0.0068679 | 0.0 | 0.12 Comm | 0.15193 | 0.15193 | 0.15193 | 0.0 | 2.70 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.01 Other | | 0.277 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 64301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64301 -313.09712 -313.09712 20.154204 -32.354239 43.264449 49.552401 -313.09712 0 64400 -313.09715 -313.09715 -0.12206978 2.7414053 -0.84891458 -2.2587001 -313.09715 0 64500 -313.09715 -313.09715 -0.35875093 -0.59797118 -1.2121779 0.73389629 -313.09715 0 64600 -313.09715 -313.09715 -0.33555327 -0.39132171 -1.7526588 1.1373207 -313.09715 0 64700 -313.09715 -313.09715 0.0091958608 0.031269914 0.026285747 -0.029968079 -313.09715 0 64800 -313.09715 -313.09715 -0.0060990651 0.013626645 -0.016285039 -0.015638802 -313.09715 0 64900 -313.09715 -313.09715 -0.029262231 -0.031406949 -0.028748256 -0.027631488 -313.09715 0 64921 -313.09715 -313.09715 0.0026557145 -0.0015198983 0.013114863 -0.0036278208 -313.09715 0 Loop time of 10.8905 on 1 procs for 620 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 = -313.097123451 -313.097149452 -313.097149452 Force two-norm initial, final = 0.0904419 2.14348e-05 Force max component initial, final = 0.0601242 1.59128e-05 Final line search alpha, max atom move = 1 1.59128e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.915 | 9.915 | 9.915 | 0.0 | 91.04 Neigh | 0.047556 | 0.047556 | 0.047556 | 0.0 | 0.44 Comm | 0.26838 | 0.26838 | 0.26838 | 0.0 | 2.46 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0022502 | 0.0022502 | 0.0022502 | 0.0 | 0.02 Other | | 0.6571 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 64921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64921 -313.09172 -313.09172 6.4615651 -45.137475 30.932632 33.589538 -313.09172 0 65000 -313.09173 -313.09173 -0.37580448 -0.47346829 0.52694753 -1.1808927 -313.09173 0 65100 -313.09173 -313.09173 -0.0029136755 0.013160144 0.088384113 -0.11028528 -313.09173 0 65200 -313.09173 -313.09173 -4.5020658e-05 0.001030813 -0.0005276398 -0.00063823513 -313.09173 0 65300 -313.09173 -313.09173 7.0734412e-06 4.6531015e-05 -2.4015864e-05 -1.2948277e-06 -313.09173 0 65304 -313.09173 -313.09173 -3.2213542e-06 -3.2360337e-06 -3.208239e-06 -3.2197898e-06 -313.09173 0 Loop time of 6.74026 on 1 procs for 383 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 = -313.091720427 -313.091731762 -313.091731762 Force two-norm initial, final = 0.0789044 9.49654e-09 Force max component initial, final = 0.0547689 3.92673e-09 Final line search alpha, max atom move = 1 3.92673e-09 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2319 | 6.2319 | 6.2319 | 0.0 | 92.46 Neigh | 0.023819 | 0.023819 | 0.023819 | 0.0 | 0.35 Comm | 0.17558 | 0.17558 | 0.17558 | 0.0 | 2.60 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.01 Other | | 0.3078 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 65304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65304 -313.08644 -313.08644 6.32214 -43.228268 29.535006 32.659682 -313.08644 0 65395 -313.08645 -313.08645 -0.020646942 -0.018856491 -0.027878408 -0.015205926 -313.08645 0 Loop time of 1.64171 on 1 procs for 91 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 = -313.086442035 -313.086452669 -313.086452669 Force two-norm initial, final = 0.0758524 5.99646e-05 Force max component initial, final = 0.0524527 3.38268e-05 Final line search alpha, max atom move = 1 3.38268e-05 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5332 | 1.5332 | 1.5332 | 0.0 | 93.39 Neigh | 0.027459 | 0.027459 | 0.027459 | 0.0 | 1.67 Comm | 0.0052702 | 0.0052702 | 0.0052702 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Other | | 0.07555 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 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 : 65395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65395 -313.08132 -313.08132 6.1433848 -41.28166 28.103019 31.608796 -313.08132 0 65400 -313.08133 -313.08133 -1.529136 -4.1781963 3.4944183 -3.9036301 -313.08133 0 65500 -313.08133 -313.08133 0.69160583 1.3665614 0.31306075 0.39519534 -313.08133 0 65600 -313.08133 -313.08133 -0.073029533 -0.38556543 -0.0035263121 0.17000314 -313.08133 0 65700 -313.08133 -313.08133 -0.18333023 -0.27929173 -0.0086581101 -0.26204084 -313.08133 0 65800 -313.08133 -313.08133 4.8683733e-05 -2.8795744e-05 -1.1975701e-05 0.00018682264 -313.08133 0 65826 -313.08133 -313.08133 0.00016753405 0.0014933668 0.0024550377 -0.0034458023 -313.08133 0 Loop time of 7.60751 on 1 procs for 431 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 = -313.081318967 -313.08132893 -313.08132893 Force two-norm initial, final = 0.0726684 5.80236e-06 Force max component initial, final = 0.0500912 4.18109e-06 Final line search alpha, max atom move = 1 4.18109e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0058 | 7.0058 | 7.0058 | 0.0 | 92.09 Neigh | 0.028921 | 0.028921 | 0.028921 | 0.0 | 0.38 Comm | 0.14068 | 0.14068 | 0.14068 | 0.0 | 1.85 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.4308 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65826 -313.07637 -313.07637 5.9856908 -39.240381 26.710231 30.487222 -313.07637 0 65900 -313.07641 -313.07641 -0.39064706 2.4103027 0.081988993 -3.6642329 -313.07641 0 66000 -313.07641 -313.07641 -0.35543514 -0.23781913 -0.046823609 -0.78166268 -313.07641 0 66100 -313.07641 -313.07641 -0.34714905 -0.37200605 -0.59580834 -0.07363275 -313.07641 0 66200 -313.07641 -313.07641 0.028445622 0.34745187 -0.14724662 -0.11486839 -313.07641 0 66300 -313.07641 -313.07641 0.019182596 -0.013531979 0.0780927 -0.007012934 -313.07641 0 66400 -313.07641 -313.07641 -0.030823606 -0.079202142 0.02605275 -0.039321426 -313.07641 0 66451 -313.07641 -313.07641 0.0074047946 0.022768945 -0.026800694 0.026246133 -313.07641 0 Loop time of 11.0921 on 1 procs for 625 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 = -313.076367221 -313.07641032 -313.07641032 Force two-norm initial, final = 0.0693834 6.17932e-05 Force max component initial, final = 0.0476147 3.25213e-05 Final line search alpha, max atom move = 1 3.25213e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.028 | 10.028 | 10.028 | 0.0 | 90.41 Neigh | 0.22158 | 0.22158 | 0.22158 | 0.0 | 2.00 Comm | 0.23479 | 0.23479 | 0.23479 | 0.0 | 2.12 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.01 Other | | 0.6055 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25267 ave 25267 max 25267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25267 Ave neighs/atom = 217.819 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66451 -313.07173 -313.07173 5.6090804 -37.017862 25.150135 28.694968 -313.07173 0 66500 -313.07173 -313.07173 2.5786563 3.5811926 0.88285645 3.2719199 -313.07173 0 66600 -313.07173 -313.07173 0.057421695 -0.11691675 0.13322705 0.15595479 -313.07173 0 66700 -313.07173 -313.07173 0.074838804 -0.0059740173 0.14217608 0.088314347 -313.07173 0 66800 -313.07173 -313.07173 -0.15156309 -0.21681606 -0.11445601 -0.12341719 -313.07173 0 66900 -313.07173 -313.07173 0.015749475 0.023518965 0.006071973 0.017657487 -313.07173 0 67000 -313.07173 -313.07173 1.4623016e-05 1.5005781e-05 1.2436042e-05 1.6427225e-05 -313.07173 0 67100 -313.07173 -313.07173 4.1795707e-07 1.3285984e-06 -7.2901632e-07 6.5428916e-07 -313.07173 0 67163 -313.07173 -313.07173 1.4342457e-08 -4.3693819e-08 8.738434e-08 -6.6315106e-10 -313.07173 0 Loop time of 12.5258 on 1 procs for 712 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 = -313.071726446 -313.071734714 -313.071734714 Force two-norm initial, final = 0.0654059 3.48981e-10 Force max component initial, final = 0.0449199 1.06036e-10 Final line search alpha, max atom move = 1 1.06036e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.475 | 11.475 | 11.475 | 0.0 | 91.61 Neigh | 0.047481 | 0.047481 | 0.047481 | 0.0 | 0.38 Comm | 0.32213 | 0.32213 | 0.32213 | 0.0 | 2.57 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.01 Other | | 0.6793 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25267 ave 25267 max 25267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25267 Ave neighs/atom = 217.819 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 : 67163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67163 -313.06727 -313.06727 32.259133 5.0220384 34.672961 57.082398 -313.06727 0 67200 -313.06729 -313.06729 1.0505666 -0.37132224 5.8561693 -2.3331473 -313.06729 0 67300 -313.06729 -313.06729 0.076337275 0.63088551 -0.34991894 -0.051954748 -313.06729 0 67400 -313.06729 -313.06729 -0.0084513666 0.084704604 -0.023724419 -0.086334285 -313.06729 0 67500 -313.06729 -313.06729 0.061690008 0.024882107 0.27260738 -0.11241947 -313.06729 0 67600 -313.06729 -313.06729 0.0087395192 0.014819573 0.020253141 -0.0088541557 -313.06729 0 67700 -313.06729 -313.06729 0.0022488926 0.0028870274 0.001924303 0.0019353475 -313.06729 0 67800 -313.06729 -313.06729 4.0948034e-06 2.1853742e-06 3.7681224e-06 6.3309135e-06 -313.06729 0 67812 -313.06729 -313.06729 -5.0316512e-07 -3.1615933e-06 1.3401048e-06 3.1199321e-07 -313.06729 0 Loop time of 11.4964 on 1 procs for 649 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 = -313.067269113 -313.067292441 -313.067292441 Force two-norm initial, final = 0.0826442 5.71125e-09 Force max component initial, final = 0.069268 3.83669e-09 Final line search alpha, max atom move = 1 3.83669e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 91.76 Neigh | 0.093183 | 0.093183 | 0.093183 | 0.0 | 0.81 Comm | 0.19867 | 0.19867 | 0.19867 | 0.0 | 1.73 Output | 0.020592 | 0.020592 | 0.020592 | 0.0 | 0.18 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.01 Other | | 0.6333 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25267 ave 25267 max 25267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25267 Ave neighs/atom = 217.819 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67812 -313.06317 -313.06317 4.8279167 -33.071447 22.05585 25.499347 -313.06317 0 67900 -313.06318 -313.06318 -0.018002295 -0.19251215 -0.12833447 0.26683973 -313.06318 0 68000 -313.06318 -313.06318 -0.10475118 -0.083891741 -0.099123369 -0.13123844 -313.06318 0 68100 -313.06318 -313.06318 0.14411839 0.21479039 0.16446218 0.053102602 -313.06318 0 68200 -313.06318 -313.06318 -0.0044117008 -0.030665728 0.028834706 -0.011404081 -313.06318 0 68236 -313.06318 -313.06318 -0.0019760822 -0.0060053618 0.0036526565 -0.0035755414 -313.06318 0 Loop time of 7.47466 on 1 procs for 424 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 = -313.063173753 -313.063180346 -313.063180346 Force two-norm initial, final = 0.0581269 1.05802e-05 Force max component initial, final = 0.0401331 7.28793e-06 Final line search alpha, max atom move = 1 7.28793e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.976 | 6.976 | 6.976 | 0.0 | 93.33 Neigh | 0.047905 | 0.047905 | 0.047905 | 0.0 | 0.64 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 1.42 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.01 Other | | 0.3433 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25275 ave 25275 max 25275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25275 Ave neighs/atom = 217.888 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 : 68236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68236 -313.05928 -313.05928 4.5825631 -30.879191 20.585261 24.04162 -313.05928 0 68300 -313.05929 -313.05929 -0.62323173 -0.63326641 -0.82499569 -0.41143309 -313.05929 0 68400 -313.05929 -313.05929 -0.015692959 0.057131151 -0.0066141371 -0.097595892 -313.05929 0 68500 -313.05929 -313.05929 0.0052793429 0.0069488086 0.0037648846 0.0051243356 -313.05929 0 68600 -313.05929 -313.05929 -0.00074786099 -0.00079965246 -0.0008191704 -0.0006247601 -313.05929 0 68663 -313.05929 -313.05929 8.3602265e-10 3.1351417e-08 2.3888494e-08 -5.2731843e-08 -313.05929 0 Loop time of 7.51712 on 1 procs for 427 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 = -313.059284773 -313.059290625 -313.059290625 Force two-norm initial, final = 0.0544362 1.92548e-10 Force max component initial, final = 0.037473 6.39913e-11 Final line search alpha, max atom move = 1 6.39913e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8209 | 6.8209 | 6.8209 | 0.0 | 90.74 Neigh | 0.024844 | 0.024844 | 0.024844 | 0.0 | 0.33 Comm | 0.076108 | 0.076108 | 0.076108 | 0.0 | 1.01 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.01 Other | | 0.594 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25275 ave 25275 max 25275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25275 Ave neighs/atom = 217.888 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68663 -313.05563 -313.05563 4.3264881 -28.636275 19.094989 22.520751 -313.05563 0 68700 -313.05563 -313.05563 -0.47219985 -0.25560878 -0.66902357 -0.49196721 -313.05563 0 68800 -313.05563 -313.05563 -0.12887545 -0.24807799 -0.13923375 0.00068538726 -313.05563 0 68900 -313.05563 -313.05563 -0.006252784 -0.004174037 0.0025815221 -0.017165837 -313.05563 0 69000 -313.05563 -313.05563 4.3574292e-05 6.4683922e-06 0.00014659598 -2.2341495e-05 -313.05563 0 69100 -313.05563 -313.05563 -4.3062429e-09 -1.1917857e-08 -1.5603834e-08 1.4602961e-08 -313.05563 0 69183 -313.05563 -313.05563 1.1802892e-08 1.1520778e-08 1.2753736e-08 1.1134163e-08 -313.05563 0 Loop time of 9.12628 on 1 procs for 520 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 = -313.055629509 -313.055634633 -313.055634633 Force two-norm initial, final = 0.0506481 3.57973e-11 Force max component initial, final = 0.0347513 1.5477e-11 Final line search alpha, max atom move = 1 1.5477e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3544 | 8.3544 | 8.3544 | 0.0 | 91.54 Neigh | 0.067813 | 0.067813 | 0.067813 | 0.0 | 0.74 Comm | 0.17079 | 0.17079 | 0.17079 | 0.0 | 1.87 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.01 Other | | 0.5317 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25275 ave 25275 max 25275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25275 Ave neighs/atom = 217.888 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 : 69183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69183 -313.05222 -313.05222 4.0548942 -26.363859 17.597144 20.931398 -313.05222 0 69200 -313.05222 -313.05222 1.8201908 3.333406 -0.57481928 2.7019856 -313.05222 0 69300 -313.05222 -313.05222 -0.33811447 -0.24262977 -0.45622231 -0.31549133 -313.05222 0 69397 -313.05222 -313.05222 0.012009723 -0.0022476742 0.0055938074 0.032683035 -313.05222 0 Loop time of 3.74703 on 1 procs for 214 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 = -313.05221842 -313.052222846 -313.052222846 Force two-norm initial, final = 0.0467839 4.76547e-05 Force max component initial, final = 0.0319939 3.96622e-05 Final line search alpha, max atom move = 1 3.96622e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3362 | 3.3362 | 3.3362 | 0.0 | 89.04 Neigh | 0.025542 | 0.025542 | 0.025542 | 0.0 | 0.68 Comm | 0.15205 | 0.15205 | 0.15205 | 0.0 | 4.06 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.020822 | 0.020822 | 0.020822 | 0.0 | 0.56 Other | | 0.2123 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25275 ave 25275 max 25275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25275 Ave neighs/atom = 217.888 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 : 69397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69397 -313.04906 -313.04906 3.7828911 -24.061267 16.094767 19.315174 -313.04906 0 69400 -313.04906 -313.04906 -2.960747 -4.2366866 -11.236675 6.5911209 -313.04906 0 69500 -313.04906 -313.04906 0.02031632 0.10308332 -0.14340193 0.10126757 -313.04906 0 69583 -313.04906 -313.04906 -0.0018754479 -0.0010073626 -0.0036555805 -0.00096340059 -313.04906 0 Loop time of 3.26619 on 1 procs for 186 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 = -313.049061096 -313.049064864 -313.049064864 Force two-norm initial, final = 0.042871 4.83543e-06 Force max component initial, final = 0.0291997 4.43622e-06 Final line search alpha, max atom move = 1 4.43622e-06 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0702 | 3.0702 | 3.0702 | 0.0 | 94.00 Neigh | 0.0034273 | 0.0034273 | 0.0034273 | 0.0 | 0.10 Comm | 0.047017 | 0.047017 | 0.047017 | 0.0 | 1.44 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.01 Other | | 0.145 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25275 ave 25275 max 25275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25275 Ave neighs/atom = 217.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69583 -313.04617 -313.04617 3.473672 -21.725636 14.568364 17.578287 -313.04617 0 69600 -313.04617 -313.04617 -2.4851304 -3.2081007 -4.6551699 0.40787958 -313.04617 0 69700 -313.04617 -313.04617 0.080873165 0.05084186 0.21648458 -0.024706942 -313.04617 0 69800 -313.04617 -313.04617 0.070312401 -0.012132315 0.01772673 0.20534279 -313.04617 0 69900 -313.04617 -313.04617 0.032312797 0.11353981 -0.0025087977 -0.014092621 -313.04617 0 70000 -313.04617 -313.04617 0.00067620713 0.00083405948 0.00052436049 0.00067020144 -313.04617 0 70011 -313.04617 -313.04617 9.7099535e-05 0.00056022716 -0.0002874848 1.8556243e-05 -313.04617 0 Loop time of 7.46977 on 1 procs for 428 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 = -313.046166282 -313.046169417 -313.046169417 Force two-norm initial, final = 0.0388372 1.37992e-06 Force max component initial, final = 0.0263654 6.79887e-07 Final line search alpha, max atom move = 1 6.79887e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7842 | 6.7842 | 6.7842 | 0.0 | 90.82 Neigh | 0.023739 | 0.023739 | 0.023739 | 0.0 | 0.32 Comm | 0.15798 | 0.15798 | 0.15798 | 0.0 | 2.11 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.01 Other | | 0.5026 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25291 ave 25291 max 25291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25291 Ave neighs/atom = 218.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70011 -313.04354 -313.04354 3.170127 -19.363253 13.046515 15.827119 -313.04354 0 70100 -313.04354 -313.04354 0.19053624 0.20144448 0.27468302 0.095481225 -313.04354 0 70200 -313.04354 -313.04354 -0.069156149 -0.04316832 -0.045867899 -0.11843223 -313.04354 0 70300 -313.04354 -313.04354 0.0094627915 -0.0055216543 -0.012257726 0.046167755 -313.04354 0 70400 -313.04354 -313.04354 -0.004796581 -0.0036649939 -0.0023859308 -0.0083388183 -313.04354 0 70459 -313.04354 -313.04354 8.6292605e-05 -0.0006584244 -0.0012409412 0.0021582434 -313.04354 0 Loop time of 7.83061 on 1 procs for 448 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 = -313.043541818 -313.043544374 -313.043544374 Force two-norm initial, final = 0.0347715 3.2579e-06 Force max component initial, final = 0.0234986 2.61916e-06 Final line search alpha, max atom move = 1 2.61916e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1059 | 7.1059 | 7.1059 | 0.0 | 90.74 Neigh | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.30 Comm | 0.19244 | 0.19244 | 0.19244 | 0.0 | 2.46 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.018032 | 0.018032 | 0.018032 | 0.0 | 0.23 Other | | 0.4904 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25299 ave 25299 max 25299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25299 Ave neighs/atom = 218.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70459 -313.04119 -313.04119 2.8555181 -16.980106 11.513214 14.033446 -313.04119 0 70500 -313.0412 -313.0412 0.97827985 1.3905362 0.66417069 0.88013267 -313.0412 0 70600 -313.0412 -313.0412 -0.064452638 -0.36005787 -0.12496583 0.29166579 -313.0412 0 70700 -313.0412 -313.0412 0.016711036 0.053962268 0.083636417 -0.087465576 -313.0412 0 70800 -313.0412 -313.0412 0.0037040251 -0.017212184 -0.043279672 0.071603931 -313.0412 0 70900 -313.0412 -313.0412 -0.00010645575 -0.00020420516 -0.00057281685 0.00045765475 -313.0412 0 71000 -313.0412 -313.0412 -5.8869637e-07 -4.9388975e-07 -6.2558232e-07 -6.4661703e-07 -313.0412 0 71061 -313.0412 -313.0412 -2.7908835e-09 4.66845e-09 5.3133049e-09 -1.8354405e-08 -313.0412 0 Loop time of 10.5515 on 1 procs for 602 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 = -313.041194716 -313.041196743 -313.041196743 Force two-norm initial, final = 0.0306527 2.90568e-11 Force max component initial, final = 0.0206066 2.22743e-11 Final line search alpha, max atom move = 1 2.22743e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6598 | 9.6598 | 9.6598 | 0.0 | 91.55 Neigh | 0.022015 | 0.022015 | 0.022015 | 0.0 | 0.21 Comm | 0.25666 | 0.25666 | 0.25666 | 0.0 | 2.43 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.01 Other | | 0.6112 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25307 ave 25307 max 25307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25307 Ave neighs/atom = 218.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71061 -313.03913 -313.03913 2.5328647 -14.57445 9.9759383 12.197105 -313.03913 0 71100 -313.03913 -313.03913 0.26643827 0.38268096 -0.57349396 0.99012781 -313.03913 0 71200 -313.03913 -313.03913 0.015092825 -0.0076197846 -0.01527863 0.068176889 -313.03913 0 71300 -313.03913 -313.03913 -0.027742751 -0.082416123 -0.014876082 0.014063953 -313.03913 0 71400 -313.03913 -313.03913 -0.0057309477 -0.0067834038 -0.0059333322 -0.004476107 -313.03913 0 71405 -313.03913 -313.03913 0.013649625 0.021743051 0.021790773 -0.0025849488 -313.03913 0 Loop time of 6.02665 on 1 procs for 344 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 = -313.039131127 -313.03913268 -313.03913268 Force two-norm initial, final = 0.026484 3.82376e-05 Force max component initial, final = 0.0176873 2.64447e-05 Final line search alpha, max atom move = 1 2.64447e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5971 | 5.5971 | 5.5971 | 0.0 | 92.87 Neigh | 0.022948 | 0.022948 | 0.022948 | 0.0 | 0.38 Comm | 0.11677 | 0.11677 | 0.11677 | 0.0 | 1.94 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.01 Other | | 0.2889 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25307 ave 25307 max 25307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25307 Ave neighs/atom = 218.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71405 -313.03736 -313.03736 2.2170829 -12.129941 8.4539625 10.327227 -313.03736 0 71500 -313.03736 -313.03736 -0.037217612 0.057321852 -0.040658638 -0.12831605 -313.03736 0 71591 -313.03736 -313.03736 0.0062546355 0.0007447002 0.010413971 0.0076052355 -313.03736 0 Loop time of 3.23726 on 1 procs for 186 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 = -313.037356354 -313.037357493 -313.037357493 Force two-norm initial, final = 0.0222705 2.4448e-05 Force max component initial, final = 0.0147207 1.26382e-05 Final line search alpha, max atom move = 1 1.26382e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0347 | 3.0347 | 3.0347 | 0.0 | 93.74 Neigh | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.05 Comm | 0.067959 | 0.067959 | 0.067959 | 0.0 | 2.10 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.01 Other | | 0.1324 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25315 ave 25315 max 25315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25315 Ave neighs/atom = 218.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71591 -313.03587 -313.03587 1.8745042 -9.7133116 6.8945173 8.4423068 -313.03587 0 71600 -313.03588 -313.03588 0.2178169 -1.04722 1.0483363 0.65233436 -313.03588 0 71700 -313.03588 -313.03588 0.006093447 0.0038149272 -0.0057859756 0.020251389 -313.03588 0 71800 -313.03588 -313.03588 5.7848144e-05 -5.2737716e-05 -0.00093644517 0.0011627273 -313.03588 0 71891 -313.03588 -313.03588 3.7985963e-05 4.7467254e-05 3.8075528e-05 2.8415107e-05 -313.03588 0 Loop time of 5.29391 on 1 procs for 300 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 = -313.035874849 -313.035875647 -313.035875647 Force two-norm initial, final = 0.01805 9.22011e-08 Force max component initial, final = 0.011788 5.76063e-08 Final line search alpha, max atom move = 1 5.76063e-08 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8564 | 4.8564 | 4.8564 | 0.0 | 91.74 Neigh | 0.002249 | 0.002249 | 0.002249 | 0.0 | 0.04 Comm | 0.097725 | 0.097725 | 0.097725 | 0.0 | 1.85 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.017001 | 0.017001 | 0.017001 | 0.0 | 0.32 Other | | 0.3204 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25323 ave 25323 max 25323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25323 Ave neighs/atom = 218.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71891 -313.03471 -313.03471 14.949746 29.210171 5.332569 10.306497 -313.03471 0 71900 -313.03471 -313.03471 -2.6773761 -7.7205508 -2.0774417 1.7658642 -313.03471 0 72000 -313.03471 -313.03471 -0.21434005 -0.35298309 0.3363902 -0.62642724 -313.03471 0 72100 -313.03471 -313.03471 -0.047265823 -0.037214296 -0.039863267 -0.064719905 -313.03471 0 72200 -313.03471 -313.03471 -0.015864514 -0.032638917 -0.044473741 0.029519115 -313.03471 0 72300 -313.03471 -313.03471 -3.21639e-05 -0.00017219338 -4.4384388e-05 0.00012008607 -313.03471 0 72400 -313.03471 -313.03471 -2.1081496e-06 -1.8510446e-06 -2.3291627e-06 -2.1442414e-06 -313.03471 0 72500 -313.03471 -313.03471 -3.7065605e-09 -4.9883137e-09 -2.0535807e-09 -4.0777871e-09 -313.03471 0 72586 -313.03471 -313.03471 7.332127e-11 1.2195512e-09 -5.2083512e-10 -4.7875223e-10 -313.03471 0 Loop time of 12.1671 on 1 procs for 695 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 = -313.034705436 -313.034706775 -313.034706775 Force two-norm initial, final = 0.0383409 2.55051e-12 Force max component initial, final = 0.0354492 1.48003e-12 Final line search alpha, max atom move = 1 1.48003e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.321 | 11.321 | 11.321 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29661 | 0.29661 | 0.29661 | 0.0 | 2.44 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.18 Other | | 0.5268 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25323 ave 25323 max 25323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25323 Ave neighs/atom = 218.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72586 -313.03392 -313.03392 0.96860448 -5.3783877 3.7779753 4.5062259 -313.03392 0 72600 -313.03392 -313.03392 0.14142711 0.23785616 0.039992442 0.14643272 -313.03392 0 72700 -313.03392 -313.03392 -0.081217635 -0.12887733 0.030477943 -0.14525352 -313.03392 0 72800 -313.03392 -313.03392 0.0013008844 -0.0012891004 0.004723888 0.0004678654 -313.03392 0 72850 -313.03392 -313.03392 0.0011883507 0.0047146794 -0.00069216301 -0.00045746417 -313.03392 0 Loop time of 4.62903 on 1 procs for 264 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 = -313.033919173 -313.033919476 -313.033919476 Force two-norm initial, final = 0.00990999 5.90885e-06 Force max component initial, final = 0.00652729 5.72184e-06 Final line search alpha, max atom move = 1 5.72184e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3345 | 4.3345 | 4.3345 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071726 | 0.071726 | 0.071726 | 0.0 | 1.55 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.01 Other | | 0.222 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72850 -313.03343 -313.03343 0.62729863 -2.900405 2.2220697 2.5602313 -313.03343 0 72900 -313.03343 -313.03343 -0.11055667 -0.4112415 0.020697598 0.058873892 -313.03343 0 73000 -313.03343 -313.03343 -0.030872024 0.01763261 -0.029127978 -0.081120704 -313.03343 0 73066 -313.03343 -313.03343 -0.00013671345 0.0002409799 0.00015842272 -0.00080954296 -313.03343 0 Loop time of 3.75186 on 1 procs for 216 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 = -313.033431914 -313.033432079 -313.033432079 Force two-norm initial, final = 0.00565322 2.57856e-06 Force max component initial, final = 0.00351998 9.82474e-07 Final line search alpha, max atom move = 1 9.82474e-07 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4308 | 3.4308 | 3.4308 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089379 | 0.089379 | 0.089379 | 0.0 | 2.38 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.01 Other | | 0.231 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73066 -313.03328 -313.03328 -13.256243 -37.210761 0.66681124 -3.2247785 -313.03328 0 73100 -313.03328 -313.03328 -0.43638102 -0.31713247 0.60059626 -1.5926068 -313.03328 0 73200 -313.03328 -313.03328 -0.0132271 -0.057125687 0.17566206 -0.15821767 -313.03328 0 73231 -313.03328 -313.03328 -0.008433234 -0.023413737 0.002717943 -0.0046039076 -313.03328 0 Loop time of 2.90403 on 1 procs for 165 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 = -313.033283587 -313.03328477 -313.03328477 Force two-norm initial, final = 0.0454242 3.23802e-05 Force max component initial, final = 0.0451596 2.84157e-05 Final line search alpha, max atom move = 1 2.84157e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6054 | 2.6054 | 2.6054 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067338 | 0.067338 | 0.067338 | 0.0 | 2.32 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.04 Other | | 0.2299 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73231 -313.03358 -313.03358 12.995875 37.563546 -0.8881514 2.3122291 -313.03358 0 73300 -313.03358 -313.03358 -0.10548808 0.2041349 0.0029665787 -0.52356573 -313.03358 0 73400 -313.03358 -313.03358 0.24862498 0.53318784 0.27996288 -0.067275798 -313.03358 0 73500 -313.03358 -313.03358 0.15290581 0.15213502 0.02307969 0.28350271 -313.03358 0 73600 -313.03358 -313.03358 0.00089440314 -0.033189569 0.026605832 0.0092669457 -313.03358 0 73700 -313.03358 -313.03358 0.00019523714 0.00019123177 0.00020005476 0.0001944249 -313.03358 0 73724 -313.03358 -313.03358 -7.3690284e-05 -5.6110002e-05 -0.00013842078 -2.6540064e-05 -313.03358 0 Loop time of 8.58038 on 1 procs for 493 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 = -313.033575902 -313.033577075 -313.033577075 Force two-norm initial, final = 0.0457696 2.236e-07 Force max component initial, final = 0.045587 1.67992e-07 Final line search alpha, max atom move = 1 1.67992e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.988 | 7.988 | 7.988 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 1.49 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.01 Other | | 0.4629 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73724 -313.03419 -313.03419 -0.8458612 3.364251 -2.4470979 -3.4547367 -313.03419 0 73800 -313.03419 -313.03419 0.050269352 0.066496387 -0.0031081025 0.087419772 -313.03419 0 73900 -313.03419 -313.03419 0.059231773 0.0024058864 0.19757845 -0.022289019 -313.03419 0 73962 -313.03419 -313.03419 -0.0035272305 0.0049660378 -0.0056491946 -0.0098985347 -313.03419 0 Loop time of 4.13136 on 1 procs for 238 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 = -313.034192581 -313.034192775 -313.034192775 Force two-norm initial, final = 0.00678641 1.53024e-05 Force max component initial, final = 0.00419273 1.2013e-05 Final line search alpha, max atom move = 1 1.2013e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.762 | 3.762 | 3.762 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070772 | 0.070772 | 0.070772 | 0.0 | 1.71 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.01 Other | | 0.298 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73962 -313.03511 -313.03511 -1.191163 5.8400424 -4.006446 -5.4070854 -313.03511 0 74000 -313.03511 -313.03511 -0.22780491 -0.16285664 -0.38894838 -0.13160971 -313.03511 0 74100 -313.03511 -313.03511 0.057282202 -0.0086568106 0.17354365 0.0069597649 -313.03511 0 74116 -313.03511 -313.03511 0.0098608617 0.0068956171 0.02151486 0.0011721085 -313.03511 0 Loop time of 2.72253 on 1 procs for 154 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.035107787 -313.035108136 -313.035108136 Force two-norm initial, final = 0.011053 4.40102e-05 Force max component initial, final = 0.00708757 2.61108e-05 Final line search alpha, max atom move = 0.5 1.30554e-05 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4342 | 2.4342 | 2.4342 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065882 | 0.065882 | 0.065882 | 0.0 | 2.42 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.01 Other | | 0.2219 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25323 ave 25323 max 25323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25323 Ave neighs/atom = 218.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74116 -313.03642 -313.03642 -15.191261 -28.838351 -5.5306858 -11.204746 -313.03642 0 74200 -313.03642 -313.03642 0.013253755 0.021299883 -0.00087412131 0.019335505 -313.03642 0 74300 -313.03642 -313.03642 0.0045195414 0.0043100329 0.0023587843 0.0068898071 -313.03642 0 74353 -313.03642 -313.03642 -0.00026742477 0.00018120661 0.00037744762 -0.0013609286 -313.03642 0 Loop time of 4.13203 on 1 procs for 237 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 = -313.036420186 -313.036421611 -313.036421611 Force two-norm initial, final = 0.038355 1.76752e-06 Force max component initial, final = 0.0349986 1.65161e-06 Final line search alpha, max atom move = 1 1.65161e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.938 | 3.938 | 3.938 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012919 | 0.012919 | 0.012919 | 0.0 | 0.31 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.01 Other | | 0.1805 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25323 ave 25323 max 25323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25323 Ave neighs/atom = 218.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74353 -313.03803 -313.03803 -2.0858956 10.160804 -7.1017855 -9.3167055 -313.03803 0 74400 -313.03803 -313.03803 -0.0028979498 0.0029542868 0.14298246 -0.15463059 -313.03803 0 74500 -313.03803 -313.03803 0.012513435 -0.03937284 -0.081277391 0.15819054 -313.03803 0 74576 -313.03803 -313.03803 -0.0027183681 0.00067852903 -0.0030932981 -0.0057403352 -313.03803 0 Loop time of 3.90702 on 1 procs for 223 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 = -313.038030121 -313.038030998 -313.038030998 Force two-norm initial, final = 0.0191583 1.07527e-05 Force max component initial, final = 0.012331 6.96643e-06 Final line search alpha, max atom move = 1 6.96643e-06 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7407 | 3.7407 | 3.7407 | 0.0 | 95.74 Neigh | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.04 Comm | 0.05409 | 0.05409 | 0.05409 | 0.0 | 1.38 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.01 Other | | 0.1098 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25323 ave 25323 max 25323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25323 Ave neighs/atom = 218.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74576 -313.03993 -313.03993 -2.4219402 12.592826 -8.6499727 -11.208674 -313.03993 0 74600 -313.03993 -313.03993 1.7874446 2.5419656 -0.089017298 2.9093854 -313.03993 0 74700 -313.03993 -313.03993 -0.0020962922 -0.0060263529 0.010452169 -0.010714693 -313.03993 0 74800 -313.03993 -313.03993 -0.00019363794 -0.005250256 0.0024669258 0.0022024164 -313.03993 0 74900 -313.03993 -313.03993 0.00010241638 4.9368526e-05 0.00018708149 7.0799122e-05 -313.03993 0 74909 -313.03993 -313.03993 1.7709375e-05 -5.0177264e-05 0.00016823027 -6.4924878e-05 -313.03993 0 Loop time of 5.88299 on 1 procs for 333 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 = -313.039931878 -313.039933122 -313.039933122 Force two-norm initial, final = 0.0233853 2.3695e-07 Force max component initial, final = 0.0152825 2.04163e-07 Final line search alpha, max atom move = 1 2.04163e-07 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4545 | 5.4545 | 5.4545 | 0.0 | 92.72 Neigh | 0.042872 | 0.042872 | 0.042872 | 0.0 | 0.73 Comm | 0.079022 | 0.079022 | 0.079022 | 0.0 | 1.34 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.01 Other | | 0.3056 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25323 ave 25323 max 25323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25323 Ave neighs/atom = 218.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74909 -313.04212 -313.04212 -2.7467317 15.007562 -10.18646 -13.061298 -313.04212 0 75000 -313.04212 -313.04212 0.71492218 0.24888837 0.6148968 1.2809814 -313.04212 0 75100 -313.04212 -313.04212 -0.026140333 -0.095038523 -0.041326459 0.057943982 -313.04212 0 75113 -313.04212 -313.04212 0.015598293 -0.00060307964 0.0082836654 0.039114292 -313.04212 0 Loop time of 3.60035 on 1 procs for 204 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 = -313.042121723 -313.042123394 -313.042123394 Force two-norm initial, final = 0.0275683 5.59047e-05 Force max component initial, final = 0.0182129 4.74686e-05 Final line search alpha, max atom move = 1 4.74686e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3584 | 3.3584 | 3.3584 | 0.0 | 93.28 Neigh | 0.0034893 | 0.0034893 | 0.0034893 | 0.0 | 0.10 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 3.02 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.01 Other | | 0.1291 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25323 ave 25323 max 25323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25323 Ave neighs/atom = 218.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75113 -313.04459 -313.04459 -3.0515133 17.403575 -11.712223 -14.845892 -313.04459 0 75200 -313.0446 -313.0446 0.035133929 -0.031047372 -0.0013609145 0.13781007 -313.0446 0 75257 -313.0446 -313.0446 0.032670197 0.030990261 0.035399894 0.031620437 -313.0446 0 Loop time of 2.58105 on 1 procs for 144 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 = -313.04459422 -313.044596379 -313.044596379 Force two-norm initial, final = 0.0316842 8.16312e-05 Force max component initial, final = 0.0211206 4.29607e-05 Final line search alpha, max atom move = 1 4.29607e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3893 | 2.3893 | 2.3893 | 0.0 | 92.57 Neigh | 0.045877 | 0.045877 | 0.045877 | 0.0 | 1.78 Comm | 0.028316 | 0.028316 | 0.028316 | 0.0 | 1.10 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Other | | 0.1172 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25315 ave 25315 max 25315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25315 Ave neighs/atom = 218.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75257 -313.04734 -313.04734 -3.3465251 19.809893 -13.212135 -16.637332 -313.04734 0 75300 -313.04735 -313.04735 -0.022453245 0.090418805 -2.0672362 1.9094576 -313.04735 0 75400 -313.04735 -313.04735 -0.044040844 -0.059113252 -0.049716933 -0.023292347 -313.04735 0 75500 -313.04735 -313.04735 -0.024439846 0.031805064 -0.049706421 -0.055418182 -313.04735 0 75600 -313.04735 -313.04735 0.001092773 0.0019333552 0.00073478 0.00061018371 -313.04735 0 75655 -313.04735 -313.04735 -0.00031296749 1.2632737e-05 3.7831762e-06 -0.00095531839 -313.04735 0 Loop time of 6.99377 on 1 procs for 398 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 = -313.047343074 -313.047345796 -313.047345796 Force two-norm initial, final = 0.0357998 1.16485e-06 Force max component initial, final = 0.0240407 1.15935e-06 Final line search alpha, max atom move = 1 1.15935e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.284 | 6.284 | 6.284 | 0.0 | 89.85 Neigh | 0.0052879 | 0.0052879 | 0.0052879 | 0.0 | 0.08 Comm | 0.15252 | 0.15252 | 0.15252 | 0.0 | 2.18 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.01 Other | | 0.5508 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25299 ave 25299 max 25299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25299 Ave neighs/atom = 218.095 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75655 -313.05036 -313.05036 -3.6822635 22.129295 -14.767043 -18.409043 -313.05036 0 75700 -313.05036 -313.05036 0.2886743 0.2916078 0.47314647 0.10126862 -313.05036 0 75800 -313.05036 -313.05036 -0.046008817 -0.051126482 -0.06675908 -0.02014089 -313.05036 0 75900 -313.05036 -313.05036 0.057636719 0.063544151 0.087388424 0.021977582 -313.05036 0 76000 -313.05036 -313.05036 -0.0045698763 -0.0044119 -0.0037916451 -0.0055060838 -313.05036 0 76100 -313.05036 -313.05036 2.6105116e-06 0.00017693504 -2.6008101e-06 -0.00016650269 -313.05036 0 76197 -313.05036 -313.05036 -2.6418355e-08 -2.7976818e-08 -2.4220532e-08 -2.7057713e-08 -313.05036 0 Loop time of 9.46262 on 1 procs for 542 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 = -313.050361207 -313.050364503 -313.050364503 Force two-norm initial, final = 0.0398591 6.90185e-11 Force max component initial, final = 0.0268554 3.39509e-11 Final line search alpha, max atom move = 1 3.39509e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8408 | 8.8408 | 8.8408 | 0.0 | 93.43 Neigh | 0.023786 | 0.023786 | 0.023786 | 0.0 | 0.25 Comm | 0.19887 | 0.19887 | 0.19887 | 0.0 | 2.10 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.01 Other | | 0.3977 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25291 ave 25291 max 25291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25291 Ave neighs/atom = 218.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76197 -313.05364 -313.05364 -3.9742242 24.452051 -16.27782 -20.096904 -313.05364 0 76200 -313.05364 -313.05364 1.9222895 0.17067672 11.907341 -6.311149 -313.05364 0 76300 -313.05364 -313.05364 0.004391179 0.22230786 -0.18781948 -0.021314848 -313.05364 0 76400 -313.05364 -313.05364 0.083566057 0.023403572 0.086596274 0.14069832 -313.05364 0 76500 -313.05364 -313.05364 -0.055900421 -0.099804379 -0.045295587 -0.022601298 -313.05364 0 76600 -313.05364 -313.05364 0.00025279617 -0.0010381208 0.00013267172 0.0016638375 -313.05364 0 76700 -313.05364 -313.05364 1.9454048e-07 -6.53834e-07 2.6215195e-06 -1.3840641e-06 -313.05364 0 76707 -313.05364 -313.05364 -1.5358835e-08 -3.1274903e-08 -5.9707405e-08 4.4905802e-08 -313.05364 0 Loop time of 8.92013 on 1 procs for 510 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 = -313.053640568 -313.053644502 -313.053644502 Force two-norm initial, final = 0.0438389 7.91299e-10 Force max component initial, final = 0.029674 1.83346e-10 Final line search alpha, max atom move = 1 1.83346e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3059 | 8.3059 | 8.3059 | 0.0 | 93.11 Neigh | 0.02378 | 0.02378 | 0.02378 | 0.0 | 0.27 Comm | 0.21552 | 0.21552 | 0.21552 | 0.0 | 2.42 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.01 Other | | 0.3735 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25291 ave 25291 max 25291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25291 Ave neighs/atom = 218.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76707 -313.05717 -313.05717 -4.2549296 26.744411 -17.778966 -21.730234 -313.05717 0 76800 -313.05718 -313.05718 -0.0095267614 -0.0015894632 -0.000501237 -0.026489584 -313.05718 0 76900 -313.05718 -313.05718 -0.0040479137 0.00084688263 -0.0019545973 -0.011036027 -313.05718 0 77000 -313.05718 -313.05718 -0.0021404049 -0.00058765732 -0.0022389548 -0.0035946025 -313.05718 0 77042 -313.05718 -313.05718 -0.0022620247 -0.00070778771 -0.012223187 0.0061449006 -313.05718 0 Loop time of 5.87734 on 1 procs for 335 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 = -313.057172318 -313.057176928 -313.057176928 Force two-norm initial, final = 0.0477498 1.74146e-05 Force max component initial, final = 0.0324558 1.48336e-05 Final line search alpha, max atom move = 1 1.48336e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3176 | 5.3176 | 5.3176 | 0.0 | 90.48 Neigh | 0.067519 | 0.067519 | 0.067519 | 0.0 | 1.15 Comm | 0.079468 | 0.079468 | 0.079468 | 0.0 | 1.35 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.02 Other | | 0.4114 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25291 ave 25291 max 25291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25291 Ave neighs/atom = 218.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77042 -313.06095 -313.06095 -4.5252215 29.002689 -19.281695 -23.296659 -313.06095 0 77100 -313.06095 -313.06095 -0.027350687 -0.32549709 -0.10663385 0.35007888 -313.06095 0 77200 -313.06095 -313.06095 -0.052939009 -0.16026114 -0.055745398 0.057189508 -313.06095 0 77300 -313.06095 -313.06095 -0.0027178331 -0.0024796101 -0.0024175088 -0.0032563804 -313.06095 0 77400 -313.06095 -313.06095 -1.7151131e-07 2.8078735e-05 -3.3565069e-05 4.9717996e-06 -313.06095 0 77485 -313.06095 -313.06095 5.9889678e-09 6.203701e-09 3.2964126e-09 8.4667897e-09 -313.06095 0 Loop time of 7.82523 on 1 procs for 443 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 = -313.060946727 -313.060952046 -313.060952046 Force two-norm initial, final = 0.0515866 1.7247e-11 Force max component initial, final = 0.0351961 1.02749e-11 Final line search alpha, max atom move = 1 1.02749e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0844 | 7.0844 | 7.0844 | 0.0 | 90.53 Neigh | 0.025652 | 0.025652 | 0.025652 | 0.0 | 0.33 Comm | 0.22008 | 0.22008 | 0.22008 | 0.0 | 2.81 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.01 Other | | 0.4939 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25291 ave 25291 max 25291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25291 Ave neighs/atom = 218.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77485 -313.06495 -313.06495 -4.7772121 31.226039 -20.748312 -24.809364 -313.06495 0 77500 -313.06496 -313.06496 -0.59649843 -0.3156528 -0.73471932 -0.73912317 -313.06496 0 77600 -313.06496 -313.06496 0.24028864 0.030524938 0.58891854 0.10142243 -313.06496 0 77700 -313.06496 -313.06496 0.10923417 -0.088333149 0.12098145 0.29505421 -313.06496 0 77800 -313.06496 -313.06496 0.068813963 0.20417878 0.054491234 -0.052228125 -313.06496 0 77884 -313.06496 -313.06496 -0.00050856287 -0.00051466927 -0.00049730678 -0.00051371255 -313.06496 0 Loop time of 7.02408 on 1 procs for 399 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 = -313.064953193 -313.064959243 -313.064959243 Force two-norm initial, final = 0.0553363 1.42419e-06 Force max component initial, final = 0.037894 6.24549e-07 Final line search alpha, max atom move = 1 6.24549e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4757 | 6.4757 | 6.4757 | 0.0 | 92.19 Neigh | 0.066319 | 0.066319 | 0.066319 | 0.0 | 0.94 Comm | 0.12507 | 0.12507 | 0.12507 | 0.0 | 1.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.01 Other | | 0.3559 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25283 ave 25283 max 25283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25283 Ave neighs/atom = 217.957 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77884 -313.06919 -313.06919 -31.95754 -6.5852133 -33.198218 -56.08919 -313.06919 0 77900 -313.06921 -313.06921 6.9912911 12.23735 8.70515 0.031373215 -313.06921 0 78000 -313.06922 -313.06922 0.9942083 1.4150544 0.56836544 0.99920508 -313.06922 0 78100 -313.06922 -313.06922 0.0025102477 -0.13813611 -0.10869904 0.25436589 -313.06922 0 78200 -313.06922 -313.06922 -0.067769736 -0.097727339 -0.056174419 -0.04940745 -313.06922 0 78300 -313.06922 -313.06922 0.00018190192 -0.0011049645 -0.0023718226 0.0040224929 -313.06922 0 78341 -313.06922 -313.06922 -0.00010199045 -0.00027279861 9.8073971e-05 -0.00013124671 -313.06922 0 Loop time of 8.09216 on 1 procs for 457 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 = -313.069193544 -313.06921591 -313.06921591 Force two-norm initial, final = 0.0808161 4.43592e-07 Force max component initial, final = 0.0680659 3.31035e-07 Final line search alpha, max atom move = 1 3.31035e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5328 | 7.5328 | 7.5328 | 0.0 | 93.09 Neigh | 0.029277 | 0.029277 | 0.029277 | 0.0 | 0.36 Comm | 0.063289 | 0.063289 | 0.063289 | 0.0 | 0.78 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.01 Other | | 0.4654 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25283 ave 25283 max 25283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25283 Ave neighs/atom = 217.957 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 : 78341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78341 -313.0738 -313.0738 -5.5729828 35.247683 -23.875923 -28.090708 -313.0738 0 78400 -313.07381 -313.07381 2.5570732 2.302192 3.3473999 2.0216276 -313.07381 0 78500 -313.07381 -313.07381 0.0012009248 0.0024614978 0.00079976374 0.00034151283 -313.07381 0 78600 -313.07381 -313.07381 0.0019850116 0.0029380178 0.0012695614 0.0017474554 -313.07381 0 78700 -313.07381 -313.07381 1.5094127e-07 1.5991733e-05 3.7532658e-06 -1.9292175e-05 -313.07381 0 78800 -313.07381 -313.07381 1.2290003e-09 1.9110746e-09 4.6468429e-09 -2.8709166e-09 -313.07381 0 78812 -313.07381 -313.07381 6.0261835e-09 -1.9689738e-10 9.7734471e-09 8.5020009e-09 -313.07381 0 Loop time of 8.33299 on 1 procs for 471 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 = -313.07379928 -313.07380697 -313.07380697 Force two-norm initial, final = 0.0627575 1.94504e-11 Force max component initial, final = 0.0427723 1.186e-11 Final line search alpha, max atom move = 1 1.186e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.57 | 7.57 | 7.57 | 0.0 | 90.84 Neigh | 0.068761 | 0.068761 | 0.068761 | 0.0 | 0.83 Comm | 0.20176 | 0.20176 | 0.20176 | 0.0 | 2.42 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.021432 | 0.021432 | 0.021432 | 0.0 | 0.26 Other | | 0.4708 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25275 ave 25275 max 25275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25275 Ave neighs/atom = 217.888 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 : 78812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78812 -313.07859 -313.07859 -5.7830613 37.345181 -25.318683 -29.375681 -313.07859 0 78900 -313.0786 -313.0786 -0.64784987 -1.6528155 -0.79818567 0.50745156 -313.0786 0 79000 -313.0786 -313.0786 -0.22102432 -0.0740926 -0.29976379 -0.28921659 -313.0786 0 79100 -313.0786 -313.0786 -0.043121166 -0.15528811 0.0027203851 0.023204229 -313.0786 0 79200 -313.0786 -313.0786 -0.00084650142 -0.053184519 -0.0011096883 0.051754703 -313.0786 0 79246 -313.0786 -313.0786 -0.00012079688 -0.0016423295 0.00026190108 0.0010180378 -313.0786 0 Loop time of 7.62883 on 1 procs for 434 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 = -313.078586783 -313.078595242 -313.078595242 Force two-norm initial, final = 0.0662288 2.59465e-06 Force max component initial, final = 0.0453172 1.99283e-06 Final line search alpha, max atom move = 1 1.99283e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9901 | 6.9901 | 6.9901 | 0.0 | 91.63 Neigh | 0.043736 | 0.043736 | 0.043736 | 0.0 | 0.57 Comm | 0.10546 | 0.10546 | 0.10546 | 0.0 | 1.38 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.01 Other | | 0.4884 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25275 ave 25275 max 25275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25275 Ave neighs/atom = 217.888 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 : 79246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79246 -313.08356 -313.08356 -5.975179 39.392086 -26.744963 -30.572661 -313.08356 0 79300 -313.08357 -313.08357 -1.0558172 -2.0007996 -0.38081356 -0.78583851 -313.08357 0 79400 -313.08357 -313.08357 0.017296021 -0.015178478 0.066667253 0.00039928724 -313.08357 0 79500 -313.08357 -313.08357 0.009729987 0.049353461 -0.013441484 -0.0067220159 -313.08357 0 79587 -313.08357 -313.08357 -0.00058890388 -0.00016520549 0.0014798494 -0.0030813556 -313.08357 0 Loop time of 5.97811 on 1 procs for 341 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 = -313.083557348 -313.083566566 -313.083566566 Force two-norm initial, final = 0.069589 7.64404e-06 Force max component initial, final = 0.0478006 3.73914e-06 Final line search alpha, max atom move = 1 3.73914e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.391 | 5.391 | 5.391 | 0.0 | 90.18 Neigh | 0.069795 | 0.069795 | 0.069795 | 0.0 | 1.17 Comm | 0.13709 | 0.13709 | 0.13709 | 0.0 | 2.29 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.017026 | 0.017026 | 0.017026 | 0.0 | 0.28 Other | | 0.363 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79587 -313.0887 -313.0887 -6.1483501 41.390191 -28.152891 -31.682351 -313.0887 0 79600 -313.0887 -313.0887 2.6488674 -2.1033914 15.370344 -5.3203503 -313.0887 0 79700 -313.08871 -313.08871 0.032930368 0.13345977 -0.10789864 0.073229976 -313.08871 0 79800 -313.08871 -313.08871 0.038597516 0.046612813 0.057355265 0.01182447 -313.08871 0 79813 -313.08871 -313.08871 -0.01188925 -0.011158028 0.0032014908 -0.027711213 -313.08871 0 Loop time of 3.98119 on 1 procs for 226 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 = -313.088695916 -313.088705884 -313.088705884 Force two-norm initial, final = 0.0728394 3.77966e-05 Force max component initial, final = 0.0502248 3.36265e-05 Final line search alpha, max atom move = 1 3.36265e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5913 | 3.5913 | 3.5913 | 0.0 | 90.21 Neigh | 0.025192 | 0.025192 | 0.025192 | 0.0 | 0.63 Comm | 0.093492 | 0.093492 | 0.093492 | 0.0 | 2.35 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.01 Other | | 0.2706 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79813 -313.09399 -313.09399 -6.3119719 43.320738 -29.541682 -32.714971 -313.09399 0 79900 -313.094 -313.094 0.38251807 0.35114345 0.84584547 -0.049434703 -313.094 0 80000 -313.094 -313.094 0.26139223 0.2575875 0.65181217 -0.12522297 -313.094 0 80100 -313.094 -313.094 0.11270536 0.2454636 0.14188167 -0.049229194 -313.094 0 80200 -313.094 -313.094 0.015932672 0.052600623 0.040454907 -0.045257515 -313.094 0 80300 -313.094 -313.094 6.5874004e-06 -4.8583684e-07 -1.0911486e-05 3.1159524e-05 -313.094 0 80400 -313.094 -313.094 -8.4954588e-08 -9.1599229e-08 -9.9320174e-08 -6.3944362e-08 -313.094 0 80402 -313.094 -313.094 -3.830163e-08 7.4242691e-08 -9.8691836e-08 -9.0455743e-08 -313.094 0 Loop time of 10.2878 on 1 procs for 589 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 = -313.093986546 -313.093997237 -313.093997237 Force two-norm initial, final = 0.07597 2.03964e-10 Force max component initial, final = 0.052567 1.19759e-10 Final line search alpha, max atom move = 1 1.19759e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4709 | 9.4709 | 9.4709 | 0.0 | 92.06 Neigh | 0.065674 | 0.065674 | 0.065674 | 0.0 | 0.64 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 1.49 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.01 Other | | 0.5963 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 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 : 80402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80402 -313.09943 -313.09943 6.9972986 70.669748 -30.915476 -18.762376 -313.09943 0 80500 -313.09944 -313.09944 0.017190451 0.17532746 -0.077976148 -0.04577996 -313.09944 0 80600 -313.09944 -313.09944 -0.0053527277 0.054618002 -0.0085333694 -0.062142816 -313.09944 0 80700 -313.09944 -313.09944 -0.03512767 -0.047865478 -0.016265952 -0.041251581 -313.09944 0 80800 -313.09944 -313.09944 -6.6453541e-05 -0.00025253574 0.00029990231 -0.0002467272 -313.09944 0 80900 -313.09944 -313.09944 -1.255668e-08 -9.434446e-09 -5.9741197e-09 -2.2261473e-08 -313.09944 0 80937 -313.09944 -313.09944 5.5091319e-08 7.559e-08 2.3405187e-08 6.627877e-08 -313.09944 0 Loop time of 9.36046 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 = -313.099425262 -313.099435451 -313.099435451 Force two-norm initial, final = 0.0970315 1.27865e-10 Force max component initial, final = 0.0857526 9.17182e-11 Final line search alpha, max atom move = 1 9.17182e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5722 | 8.5722 | 8.5722 | 0.0 | 91.58 Neigh | 0.043549 | 0.043549 | 0.043549 | 0.0 | 0.47 Comm | 0.24407 | 0.24407 | 0.24407 | 0.0 | 2.61 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.01 Other | | 0.4992 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 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 : 80937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80937 -313.10511 -313.10511 -33.782016 6.5191424 -43.279289 -64.5859 -313.10511 0 81000 -313.10514 -313.10514 -3.2358529 -5.6278763 -2.1372729 -1.9424095 -313.10514 0 81100 -313.10514 -313.10514 0.26354681 -0.51425787 0.57260471 0.73229359 -313.10514 0 81200 -313.10514 -313.10514 0.28776071 0.47573826 0.35908863 0.028455233 -313.10514 0 81300 -313.10514 -313.10514 -0.0058150941 -0.0037096798 -0.0084480267 -0.0052875758 -313.10514 0 81400 -313.10514 -313.10514 -0.00012801293 -0.00082466538 0.00065684015 -0.00021621356 -313.10514 0 81500 -313.10514 -313.10514 -3.4372904e-06 -2.134418e-05 4.6102761e-07 1.0571282e-05 -313.10514 0 81534 -313.10514 -313.10514 -7.2322142e-06 5.0304549e-05 -0.00014326976 7.1268567e-05 -313.10514 0 Loop time of 10.5039 on 1 procs for 597 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 = -313.105114403 -313.105142904 -313.105142904 Force two-norm initial, final = 0.0961869 2.05693e-07 Force max component initial, final = 0.078371 1.73845e-07 Final line search alpha, max atom move = 1 1.73845e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5526 | 9.5526 | 9.5526 | 0.0 | 90.94 Neigh | 0.047916 | 0.047916 | 0.047916 | 0.0 | 0.46 Comm | 0.18907 | 0.18907 | 0.18907 | 0.0 | 1.80 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.01 Other | | 0.7127 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81534 -313.11101 -313.11101 -7.1349418 48.170558 -33.781443 -35.793941 -313.11101 0 81600 -313.11102 -313.11102 2.5420014 3.0675009 1.9901356 2.5683677 -313.11102 0 81700 -313.11102 -313.11102 -0.090986094 -0.053707296 -0.28983125 0.070580261 -313.11102 0 81800 -313.11102 -313.11102 -0.028724581 -0.065115745 -0.11739876 0.096340764 -313.11102 0 81900 -313.11102 -313.11102 -0.0045304699 -0.0037378896 -0.0036147099 -0.0062388101 -313.11102 0 82000 -313.11102 -313.11102 -4.1134146e-06 -3.5894146e-05 0.00012851116 -0.00010495726 -313.11102 0 82071 -313.11102 -313.11102 4.9581622e-07 4.4940893e-07 5.8793024e-07 4.501095e-07 -313.11102 0 Loop time of 9.31994 on 1 procs for 537 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 = -313.111006675 -313.1110195 -313.1110195 Force two-norm initial, final = 0.0845924 1.22692e-09 Force max component initial, final = 0.0584493 7.13399e-10 Final line search alpha, max atom move = 1 7.13399e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6965 | 8.6965 | 8.6965 | 0.0 | 93.31 Neigh | 0.061606 | 0.061606 | 0.061606 | 0.0 | 0.66 Comm | 0.088885 | 0.088885 | 0.088885 | 0.0 | 0.95 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.01 Other | | 0.4716 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82071 -313.11696 -313.11696 -7.1968079 49.862317 -35.088492 -36.364248 -313.11696 0 82100 -313.11697 -313.11697 -1.2102135 -0.91662439 0.011351367 -2.7253675 -313.11697 0 82200 -313.11698 -313.11698 -0.94051489 -1.0554838 -0.25425057 -1.5118103 -313.11698 0 82300 -313.11698 -313.11698 -0.19341129 -0.4857257 -0.11804738 0.023539203 -313.11698 0 82400 -313.11698 -313.11698 -0.21899226 -0.12978389 -0.0057508863 -0.52144201 -313.11698 0 82500 -313.11698 -313.11698 0.00013796119 0.00065973078 -0.0010215216 0.00077567436 -313.11698 0 82600 -313.11698 -313.11698 3.8240778e-06 2.7209511e-06 1.3273245e-05 -4.521963e-06 -313.11698 0 82700 -313.11698 -313.11698 6.8762595e-08 4.860052e-07 -2.3084497e-07 -4.887244e-08 -313.11698 0 82701 -313.11698 -313.11698 -7.7818077e-09 -3.8321581e-08 2.409691e-08 -9.1207513e-09 -313.11698 0 Loop time of 11.0784 on 1 procs for 630 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 = -313.116963135 -313.116976506 -313.116976506 Force two-norm initial, final = 0.087174 1.97689e-10 Force max component initial, final = 0.0605015 4.92718e-11 Final line search alpha, max atom move = 1 4.92718e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.324 | 10.324 | 10.324 | 0.0 | 93.19 Neigh | 0.048912 | 0.048912 | 0.048912 | 0.0 | 0.44 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 1.03 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.017704 | 0.017704 | 0.017704 | 0.0 | 0.16 Other | | 0.5736 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82701 -313.12298 -313.12298 -7.2330135 51.482472 -36.370078 -36.811434 -313.12298 0 82800 -313.12299 -313.12299 -0.11688033 -0.63834052 -1.1469215 1.4346211 -313.12299 0 82900 -313.12299 -313.12299 -0.59441724 -0.81208983 -0.84153918 -0.12962272 -313.12299 0 83000 -313.12299 -313.12299 -0.24583007 -0.25982946 -0.13422643 -0.34343433 -313.12299 0 83100 -313.12299 -313.12299 -9.8603058e-05 0.00042688169 -0.00055838187 -0.00016430899 -313.12299 0 83200 -313.12299 -313.12299 2.8004145e-05 3.3812504e-05 6.5447643e-05 -1.5247712e-05 -313.12299 0 83290 -313.12299 -313.12299 3.5481972e-08 3.4450191e-08 3.292312e-08 3.9072604e-08 -313.12299 0 Loop time of 10.3216 on 1 procs for 589 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 = -313.122979677 -313.122993526 -313.122993526 Force two-norm initial, final = 0.0896053 1.02676e-10 Force max component initial, final = 0.0624667 4.74098e-11 Final line search alpha, max atom move = 1 4.74098e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5815 | 9.5815 | 9.5815 | 0.0 | 92.83 Neigh | 0.023335 | 0.023335 | 0.023335 | 0.0 | 0.23 Comm | 0.14477 | 0.14477 | 0.14477 | 0.0 | 1.40 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.022433 | 0.022433 | 0.022433 | 0.0 | 0.22 Other | | 0.5493 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 217.724 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83290 -313.12904 -313.12904 -7.2425321 53.027576 -37.624501 -37.130672 -313.12904 0 83300 -313.12905 -313.12905 -10.083123 -8.4784459 -6.5510543 -15.219869 -313.12905 0 83400 -313.12905 -313.12905 0.8329998 -0.33364186 1.9173382 0.91530308 -313.12905 0 83500 -313.12905 -313.12905 0.28198901 -0.090579627 0.81699508 0.11955157 -313.12905 0 83600 -313.12905 -313.12905 0.10006596 0.048138416 0.2864353 -0.034375829 -313.12905 0 83700 -313.12905 -313.12905 7.1893245e-05 5.1283941e-06 -0.00024906717 0.00045961851 -313.12905 0 83708 -313.12905 -313.12905 0.00068138599 0.0006513251 -0.00036552275 0.0017583556 -313.12905 0 Loop time of 7.28882 on 1 procs for 418 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 = -313.129035042 -313.129049298 -313.129049298 Force two-norm initial, final = 0.091881 2.97108e-06 Force max component initial, final = 0.0643408 2.13353e-06 Final line search alpha, max atom move = 1 2.13353e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7145 | 6.7145 | 6.7145 | 0.0 | 92.12 Neigh | 0.0073311 | 0.0073311 | 0.0073311 | 0.0 | 0.10 Comm | 0.11721 | 0.11721 | 0.11721 | 0.0 | 1.61 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.01 Other | | 0.4487 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25249 ave 25249 max 25249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25249 Ave neighs/atom = 217.664 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83708 -313.13511 -313.13511 -7.2236919 54.494884 -38.850535 -37.315424 -313.13511 0 83800 -313.13512 -313.13512 0.016756984 0.50288101 0.8442396 -1.2968497 -313.13512 0 83900 -313.13512 -313.13512 -0.0098867525 -0.0085769024 -0.014758236 -0.0063251189 -313.13512 0 84000 -313.13512 -313.13512 0.00042149326 -0.0013019922 0.0037007998 -0.0011343278 -313.13512 0 84100 -313.13512 -313.13512 -2.1938943e-05 -2.1795529e-05 -2.2140163e-05 -2.1881138e-05 -313.13512 0 84200 -313.13512 -313.13512 -9.90573e-09 -6.3737737e-09 -4.6518221e-09 -1.8691594e-08 -313.13512 0 84274 -313.13512 -313.13512 3.7209509e-09 1.049878e-08 2.8052487e-09 -2.141176e-09 -313.13512 0 Loop time of 9.91258 on 1 procs for 566 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 = -313.135107121 -313.135121702 -313.135121702 Force two-norm initial, final = 0.093996 1.35995e-11 Force max component initial, final = 0.0661205 1.27378e-11 Final line search alpha, max atom move = 1 1.27378e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1482 | 9.1482 | 9.1482 | 0.0 | 92.29 Neigh | 0.066505 | 0.066505 | 0.066505 | 0.0 | 0.67 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 1.26 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.01 Other | | 0.5714 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25257 ave 25257 max 25257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25257 Ave neighs/atom = 217.733 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84274 -313.14119 -313.14119 6.2377008 81.34969 -40.045429 -22.591158 -313.14119 0 84300 -313.14121 -313.14121 0.77178514 0.62281393 -0.19427656 1.8868181 -313.14121 0 84400 -313.14121 -313.14121 0.26512696 -0.43543803 0.65103316 0.57978574 -313.14121 0 84500 -313.14121 -313.14121 0.16778286 0.43991189 0.33463916 -0.27120247 -313.14121 0 84600 -313.14121 -313.14121 0.16192158 -0.11991182 0.23969263 0.36598393 -313.14121 0 84700 -313.14121 -313.14121 0.010377783 0.020242529 0.010744562 0.000146259 -313.14121 0 84800 -313.14121 -313.14121 -2.5319558e-08 -3.2347742e-05 2.4963622e-05 7.3081616e-06 -313.14121 0 84900 -313.14121 -313.14121 -7.9884435e-06 -6.5097241e-06 -7.1734781e-06 -1.0282128e-05 -313.14121 0 85000 -313.14121 -313.14121 3.716803e-09 -1.0069717e-07 8.7643338e-08 2.4204243e-08 -313.14121 0 85100 -313.14121 -313.14121 -1.2821038e-09 -2.8662193e-09 1.9919839e-10 -1.1792905e-09 -313.14121 0 85114 -313.14121 -313.14121 1.3652695e-09 1.4245858e-10 1.2331866e-09 2.7201635e-09 -313.14121 0 Loop time of 14.6352 on 1 procs for 840 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 = -313.141192225 -313.141205931 -313.141205931 Force two-norm initial, final = 0.114128 4.15995e-12 Force max component initial, final = 0.0987034 3.30052e-12 Final line search alpha, max atom move = 1 3.30052e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.455 | 13.455 | 13.455 | 0.0 | 91.93 Neigh | 0.047801 | 0.047801 | 0.047801 | 0.0 | 0.33 Comm | 0.32264 | 0.32264 | 0.32264 | 0.0 | 2.20 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.022259 | 0.022259 | 0.022259 | 0.0 | 0.15 Other | | 0.7873 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85114 -313.14731 -313.14731 -7.2793951 56.843326 -41.176867 -37.504644 -313.14731 0 85200 -313.14732 -313.14732 0.54412355 -0.79523892 0.84961537 1.5779942 -313.14732 0 85300 -313.14732 -313.14732 0.35217031 0.14482414 0.66807991 0.24360688 -313.14732 0 85400 -313.14732 -313.14732 0.0032608097 0.012425455 0.19642386 -0.19906688 -313.14732 0 85500 -313.14732 -313.14732 0.005838667 -0.0047282882 0.017515851 0.0047284376 -313.14732 0 85529 -313.14732 -313.14732 -0.018309132 -0.014298768 -0.034051101 -0.0065775282 -313.14732 0 Loop time of 7.27823 on 1 procs for 415 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 = -313.147305336 -313.147320365 -313.147320365 Force two-norm initial, final = 0.0975547 4.55953e-05 Force max component initial, final = 0.0689698 4.13165e-05 Final line search alpha, max atom move = 1 4.13165e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7407 | 6.7407 | 6.7407 | 0.0 | 92.61 Neigh | 0.028144 | 0.028144 | 0.028144 | 0.0 | 0.39 Comm | 0.11574 | 0.11574 | 0.11574 | 0.0 | 1.59 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.01 Other | | 0.3925 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85529 -313.15336 -313.15336 -7.1889119 58.042034 -42.339911 -37.268859 -313.15336 0 85600 -313.15338 -313.15338 -1.4307152 -0.47111219 -2.1720665 -1.6489669 -313.15338 0 85700 -313.15338 -313.15338 -0.45460395 -0.27448427 -0.04567303 -1.0436545 -313.15338 0 85800 -313.15338 -313.15338 -0.10723646 0.056301701 -0.29845454 -0.079556559 -313.15338 0 85900 -313.15338 -313.15338 0.00027125706 -0.0057328264 0.0049003066 0.001646291 -313.15338 0 86000 -313.15338 -313.15338 -0.0007845374 -3.7150682e-05 -0.00067398866 -0.0016424729 -313.15338 0 86100 -313.15338 -313.15338 3.0005362e-07 4.3407322e-07 1.6850254e-07 2.975851e-07 -313.15338 0 86200 -313.15338 -313.15338 -1.1322884e-08 1.5726305e-08 -2.7237995e-08 -2.2456961e-08 -313.15338 0 86202 -313.15338 -313.15338 -4.0977954e-09 -9.6471725e-09 -8.3342651e-10 -1.8127873e-09 -313.15338 0 Loop time of 11.7645 on 1 procs for 673 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 = -313.153364082 -313.153379166 -313.153379166 Force two-norm initial, final = 0.0991719 1.85902e-11 Force max component initial, final = 0.0704236 1.17043e-11 Final line search alpha, max atom move = 1 1.17043e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 92.41 Neigh | 0.070478 | 0.070478 | 0.070478 | 0.0 | 0.60 Comm | 0.11798 | 0.11798 | 0.11798 | 0.0 | 1.00 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.01 Other | | 0.7024 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86202 -313.15934 -313.15934 -7.0305521 59.177468 -43.399384 -36.869741 -313.15934 0 86300 -313.15936 -313.15936 0.11075849 -0.1886341 0.29522623 0.22568333 -313.15936 0 86400 -313.15936 -313.15936 -0.0013112959 0.025804212 -0.051227018 0.021488918 -313.15936 0 86500 -313.15936 -313.15936 -0.10376113 -0.16258424 -0.088197628 -0.060501533 -313.15936 0 86550 -313.15936 -313.15936 -0.016876535 -0.017979381 0.0007804863 -0.03343071 -313.15936 0 Loop time of 6.12762 on 1 procs for 348 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 = -313.15934203 -313.159357069 -313.159357069 Force two-norm initial, final = 0.100589 5.05129e-05 Force max component initial, final = 0.0718005 4.05624e-05 Final line search alpha, max atom move = 1 4.05624e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.716 | 5.716 | 5.716 | 0.0 | 93.28 Neigh | 0.029232 | 0.029232 | 0.029232 | 0.0 | 0.48 Comm | 0.11208 | 0.11208 | 0.11208 | 0.0 | 1.83 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.01 Other | | 0.2694 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25262 ave 25262 max 25262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25262 Ave neighs/atom = 217.776 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86550 -313.16528 -313.16528 -33.936151 11.531489 -47.213327 -66.126616 -313.16528 0 86600 -313.16531 -313.16531 1.6212209 0.072704777 3.8804486 0.91050943 -313.16531 0 86700 -313.16531 -313.16531 0.66100401 0.79769158 0.42676778 0.75855268 -313.16531 0 86800 -313.16531 -313.16531 0.34978857 0.37529313 0.64879205 0.025280523 -313.16531 0 86900 -313.16531 -313.16531 -0.075886446 0.051966295 0.0074615464 -0.28708718 -313.16531 0 87000 -313.16531 -313.16531 -0.0021252319 0.0078001909 -0.0079483811 -0.0062275054 -313.16531 0 87052 -313.16531 -313.16531 -0.00018176975 -0.00053756138 -0.0015043602 0.0014966124 -313.16531 0 Loop time of 8.84668 on 1 procs for 502 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 = -313.165278735 -313.16530952 -313.16530952 Force two-norm initial, final = 0.10113 3.17948e-06 Force max component initial, final = 0.0802312 1.82521e-06 Final line search alpha, max atom move = 1 1.82521e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9644 | 7.9644 | 7.9644 | 0.0 | 90.03 Neigh | 0.12618 | 0.12618 | 0.12618 | 0.0 | 1.43 Comm | 0.2065 | 0.2065 | 0.2065 | 0.0 | 2.33 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.01 Other | | 0.5482 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25254 ave 25254 max 25254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25254 Ave neighs/atom = 217.707 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 : 87052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87052 -313.1712 -313.1712 -7.0198424 60.683198 -45.597326 -36.145399 -313.1712 0 87100 -313.17122 -313.17122 0.47862959 0.56072887 0.58271672 0.29244318 -313.17122 0 87200 -313.17122 -313.17122 0.484884 0.85488526 0.42379945 0.17596728 -313.17122 0 87300 -313.17122 -313.17122 0.016493398 0.016343489 0.039325647 -0.0061889427 -313.17122 0 87400 -313.17122 -313.17122 0.0010600252 0.029351416 -6.0329333e-05 -0.026111011 -313.17122 0 87444 -313.17122 -313.17122 -0.0010073811 -2.7467705e-05 -0.00057248196 -0.0024221937 -313.17122 0 Loop time of 6.9686 on 1 procs for 392 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 = -313.171202582 -313.171217386 -313.171217386 Force two-norm initial, final = 0.102878 4.22256e-06 Force max component initial, final = 0.0736234 2.93875e-06 Final line search alpha, max atom move = 1 2.93875e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2845 | 6.2845 | 6.2845 | 0.0 | 90.18 Neigh | 0.065667 | 0.065667 | 0.065667 | 0.0 | 0.94 Comm | 0.14344 | 0.14344 | 0.14344 | 0.0 | 2.06 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.4738 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87444 -313.17695 -313.17695 -6.7865165 61.507376 -46.576416 -35.290509 -313.17695 0 87500 -313.17697 -313.17697 -0.023231758 0.51387272 -0.991423 0.407855 -313.17697 0 87600 -313.17697 -313.17697 0.13714849 0.3102519 -0.065148296 0.16634188 -313.17697 0 87700 -313.17697 -313.17697 0.11464459 0.085565104 0.20775291 0.050615756 -313.17697 0 87800 -313.17697 -313.17697 -0.00052867069 -0.029293466 0.03115934 -0.0034518867 -313.17697 0 87900 -313.17697 -313.17697 -1.7219046e-06 5.2910751e-06 1.866246e-07 -1.0643414e-05 -313.17697 0 87994 -313.17697 -313.17697 -4.4727355e-08 -2.2551459e-07 -3.4245397e-07 4.337865e-07 -313.17697 0 Loop time of 9.68186 on 1 procs for 550 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 = -313.176952167 -313.176966635 -313.176966635 Force two-norm initial, final = 0.103767 7.3133e-10 Force max component initial, final = 0.0746226 5.26291e-10 Final line search alpha, max atom move = 1 5.26291e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7503 | 8.7503 | 8.7503 | 0.0 | 90.38 Neigh | 0.04938 | 0.04938 | 0.04938 | 0.0 | 0.51 Comm | 0.17659 | 0.17659 | 0.17659 | 0.0 | 1.82 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.02 Other | | 0.7035 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87994 -313.18265 -313.18265 -33.734312 -0.81268824 -58.622679 -41.767568 -313.18265 0 88000 -313.18266 -313.18266 -1.7518242 -1.0185219 -3.9893845 -0.24756621 -313.18266 0 88100 -313.18267 -313.18267 0.012023599 -0.11227833 0.032879907 0.11546922 -313.18267 0 88200 -313.18267 -313.18267 -0.019681884 -0.19495048 0.14146806 -0.0055632387 -313.18267 0 88300 -313.18267 -313.18267 -6.9306827e-05 -0.0018847954 0.0015359234 0.00014095152 -313.18267 0 88400 -313.18267 -313.18267 -1.415181e-05 1.3633966e-05 -3.2688501e-05 -2.3400896e-05 -313.18267 0 88453 -313.18267 -313.18267 -5.7621144e-07 -4.7736258e-06 -5.1708557e-06 8.2158472e-06 -313.18267 0 Loop time of 8.10167 on 1 procs for 459 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 = -313.182650931 -313.182667892 -313.182667892 Force two-norm initial, final = 0.0887276 1.31763e-08 Force max component initial, final = 0.0711222 9.96738e-09 Final line search alpha, max atom move = 1 9.96738e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4206 | 7.4206 | 7.4206 | 0.0 | 91.59 Neigh | 0.044495 | 0.044495 | 0.044495 | 0.0 | 0.55 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 1.31 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.01 Other | | 0.5293 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88453 -313.18819 -313.18819 -6.624863 61.995609 -48.652923 -33.217276 -313.18819 0 88500 -313.1882 -313.1882 -0.24897827 0.86452611 -0.86205719 -0.74940373 -313.1882 0 88600 -313.1882 -313.1882 -0.013372601 -0.0023301241 0.0076374939 -0.045425172 -313.1882 0 88700 -313.1882 -313.1882 0.0018263077 -0.0043089525 -0.0011066322 0.010894508 -313.1882 0 88800 -313.1882 -313.1882 6.5487954e-05 0.00030524575 0.00044173395 -0.00055051583 -313.1882 0 88900 -313.1882 -313.1882 7.6269153e-08 6.9393969e-08 9.3507834e-08 6.5905654e-08 -313.1882 0 88955 -313.1882 -313.1882 -3.0793549e-08 -3.4799997e-08 -1.2980277e-07 7.2222119e-08 -313.1882 0 Loop time of 8.93234 on 1 procs for 502 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 = -313.188189549 -313.188203077 -313.188203077 Force two-norm initial, final = 0.104498 1.90781e-10 Force max component initial, final = 0.0752109 1.57478e-10 Final line search alpha, max atom move = 1 1.57478e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2441 | 8.2441 | 8.2441 | 0.0 | 92.29 Neigh | 0.07005 | 0.07005 | 0.07005 | 0.0 | 0.78 Comm | 0.15901 | 0.15901 | 0.15901 | 0.0 | 1.78 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.01 Other | | 0.4577 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88955 -313.19348 -313.19348 -6.2925718 62.48623 -49.504901 -31.859045 -313.19348 0 89000 -313.1935 -313.1935 -0.82346703 1.9370254 -2.7569359 -1.6504906 -313.1935 0 89100 -313.1935 -313.1935 -0.077976698 -0.11790613 -0.046606599 -0.069417361 -313.1935 0 89200 -313.1935 -313.1935 -0.038915445 -0.032827793 -0.040551987 -0.043366555 -313.1935 0 89300 -313.1935 -313.1935 -0.0017652556 -0.0022198557 -0.00072273677 -0.0023531743 -313.1935 0 89400 -313.1935 -313.1935 -6.3879144e-07 -7.1683735e-07 -6.8219849e-07 -5.1733849e-07 -313.1935 0 89500 -313.1935 -313.1935 -9.0085265e-09 -1.8110833e-08 3.1898817e-09 -1.2104628e-08 -313.1935 0 89600 -313.1935 -313.1935 -3.0929671e-09 -2.0070421e-09 -4.0513091e-09 -3.22055e-09 -313.1935 0 89640 -313.1935 -313.1935 -3.3181706e-09 2.142229e-11 -3.7594869e-09 -6.2164472e-09 -313.1935 0 Loop time of 12.018 on 1 procs for 685 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 = -313.193484642 -313.193497558 -313.193497558 Force two-norm initial, final = 0.10484 9.0929e-12 Force max component initial, final = 0.0758054 7.54161e-12 Final line search alpha, max atom move = 1 7.54161e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 92.60 Neigh | 0.062198 | 0.062198 | 0.062198 | 0.0 | 0.52 Comm | 0.21512 | 0.21512 | 0.21512 | 0.0 | 1.79 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0019968 | 0.0019968 | 0.0019968 | 0.0 | 0.02 Other | | 0.6099 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89640 -313.19856 -313.19856 -32.955405 0.23047422 -61.320187 -37.776502 -313.19856 0 89700 -313.19857 -313.19857 0.20781597 0.47452882 -1.0171256 1.1660447 -313.19857 0 89800 -313.19858 -313.19858 -0.14359446 -0.37813841 -0.047277271 -0.0053676914 -313.19858 0 89900 -313.19858 -313.19858 0.019675818 0.0013004116 -0.23319688 0.29092392 -313.19858 0 90000 -313.19858 -313.19858 -0.019375092 0.073336323 0.061541218 -0.19300282 -313.19858 0 90100 -313.19858 -313.19858 -0.00064685712 -0.0091618673 0.001183505 0.0060377909 -313.19858 0 90200 -313.19858 -313.19858 -0.00050166207 -0.00040089444 -0.00078141885 -0.00032267291 -313.19858 0 90300 -313.19858 -313.19858 -0.00030956679 -0.0001100492 -0.0003533877 -0.00046526348 -313.19858 0 90362 -313.19858 -313.19858 -2.8147692e-06 -2.2607547e-05 1.6056281e-05 -1.8930414e-06 -313.19858 0 Loop time of 12.7267 on 1 procs for 722 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 = -313.198560232 -313.19857529 -313.19857529 Force two-norm initial, final = 0.0885865 3.68787e-08 Force max component initial, final = 0.0743902 2.74246e-08 Final line search alpha, max atom move = 1 2.74246e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.684 | 11.684 | 11.684 | 0.0 | 91.81 Neigh | 0.027396 | 0.027396 | 0.027396 | 0.0 | 0.22 Comm | 0.25443 | 0.25443 | 0.25443 | 0.0 | 2.00 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.01 Other | | 0.759 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90362 -313.20361 -313.20361 -33.145489 13.318246 -54.08365 -58.671063 -313.20361 0 90400 -313.20363 -313.20363 -1.4875639 -4.5288854 1.847419 -1.7812253 -313.20363 0 90500 -313.20363 -313.20363 0.35817852 -1.1405517 0.42991205 1.7851752 -313.20363 0 90600 -313.20364 -313.20364 0.22926109 0.21836752 0.52810915 -0.05869339 -313.20364 0 90700 -313.20364 -313.20364 0.062291561 0.099646471 -0.052242497 0.13947071 -313.20364 0 90800 -313.20364 -313.20364 0.0044227586 0.0039733813 -0.0074987252 0.01679362 -313.20364 0 90843 -313.20364 -313.20364 0.00049561131 0.0010070174 0.0014341321 -0.00095431554 -313.20364 0 Loop time of 8.55986 on 1 procs for 481 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 = -313.203608873 -313.20363525 -313.20363525 Force two-norm initial, final = 0.0993704 2.54552e-06 Force max component initial, final = 0.0711734 1.73972e-06 Final line search alpha, max atom move = 1 1.73972e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9193 | 7.9193 | 7.9193 | 0.0 | 92.52 Neigh | 0.091221 | 0.091221 | 0.091221 | 0.0 | 1.07 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 1.31 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.02 Other | | 0.4352 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 90843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90843 -313.20838 -313.20838 -5.8622351 61.972538 -52.142901 -27.416343 -313.20838 0 90900 -313.20839 -313.20839 -0.63446203 1.5071066 -0.37739949 -3.0330932 -313.20839 0 91000 -313.20839 -313.20839 -0.0016929353 0.0035831036 0.025744964 -0.034406873 -313.20839 0 91100 -313.20839 -313.20839 -0.0013172798 -0.0012423645 -0.0026833339 -2.6141142e-05 -313.20839 0 91200 -313.20839 -313.20839 8.4974544e-07 8.9616136e-05 -9.7937839e-05 1.087094e-05 -313.20839 0 91300 -313.20839 -313.20839 6.0663074e-09 4.8883563e-09 9.6275392e-09 3.6830269e-09 -313.20839 0 91338 -313.20839 -313.20839 -1.0892611e-09 -1.1300673e-09 1.489197e-09 -3.6269129e-09 -313.20839 0 Loop time of 8.72446 on 1 procs for 495 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 = -313.20837988 -313.208390714 -313.208390714 Force two-norm initial, final = 0.104241 5.10497e-12 Force max component initial, final = 0.0751751 4.39963e-12 Final line search alpha, max atom move = 1 4.39963e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.923 | 7.923 | 7.923 | 0.0 | 90.81 Neigh | 0.044843 | 0.044843 | 0.044843 | 0.0 | 0.51 Comm | 0.26244 | 0.26244 | 0.26244 | 0.0 | 3.01 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.017502 | 0.017502 | 0.017502 | 0.0 | 0.20 Other | | 0.4764 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25261 ave 25261 max 25261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25261 Ave neighs/atom = 217.767 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 : 91338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91338 -313.21278 -313.21278 -5.3976269 61.981981 -52.803043 -25.371819 -313.21278 0 91400 -313.21279 -313.21279 -0.04873152 0.62482411 -0.9272111 0.15619243 -313.21279 0 91500 -313.21279 -313.21279 0.22070074 0.14286919 0.11968125 0.39955178 -313.21279 0 91600 -313.21279 -313.21279 -0.038671253 -0.021663102 0.033243662 -0.12759432 -313.21279 0 91700 -313.21279 -313.21279 -0.026034866 -0.037198314 -0.0061045741 -0.03480171 -313.21279 0 91800 -313.21279 -313.21279 -2.6986809e-05 -0.00079449456 0.0011209989 -0.00040746472 -313.21279 0 91900 -313.21279 -313.21279 1.6846496e-06 2.6857176e-06 -3.6857773e-07 2.736809e-06 -313.21279 0 92000 -313.21279 -313.21279 1.5646634e-09 3.56148e-08 2.9011186e-08 -5.9931995e-08 -313.21279 0 92100 -313.21279 -313.21279 -3.1184135e-08 1.0595665e-08 -4.1180146e-08 -6.2967923e-08 -313.21279 0 92140 -313.21279 -313.21279 1.9121967e-09 6.6486936e-10 -7.4827987e-10 5.8200007e-09 -313.21279 0 Loop time of 14.179 on 1 procs for 802 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 = -313.212782777 -313.212792769 -313.212792769 Force two-norm initial, final = 0.103908 9.26054e-12 Force max component initial, final = 0.0751859 7.0599e-12 Final line search alpha, max atom move = 1 7.0599e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 91.70 Neigh | 0.088827 | 0.088827 | 0.088827 | 0.0 | 0.63 Comm | 0.28856 | 0.28856 | 0.28856 | 0.0 | 2.04 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0193 | 0.0193 | 0.0193 | 0.0 | 0.14 Other | | 0.7793 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 92140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92140 -313.2168 -313.2168 -4.8968643 61.87042 -53.407292 -23.15372 -313.2168 0 92200 -313.21681 -313.21681 0.033752906 -0.18078544 -0.48218512 0.76422928 -313.21681 0 92300 -313.21681 -313.21681 -0.0018304362 -0.013945641 0.011471523 -0.0030171908 -313.21681 0 92323 -313.21681 -313.21681 0.0088452241 -0.053877912 0.023417314 0.05699627 -313.21681 0 Loop time of 3.23703 on 1 procs for 183 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 = -313.216802712 -313.216811845 -313.216811845 Force two-norm initial, final = 0.103433 0.000100583 Force max component initial, final = 0.0750501 6.91382e-05 Final line search alpha, max atom move = 1 6.91382e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8648 | 2.8648 | 2.8648 | 0.0 | 88.50 Neigh | 0.023351 | 0.023351 | 0.023351 | 0.0 | 0.72 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 3.49 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.01 Other | | 0.2353 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 92323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92323 -313.22041 -313.22041 -4.3518163 61.581396 -53.932108 -20.704737 -313.22041 0 92400 -313.22042 -313.22042 0.77473922 -0.080640459 0.63973465 1.7651235 -313.22042 0 92500 -313.22042 -313.22042 0.15420877 0.28513184 0.20705538 -0.02956091 -313.22042 0 92600 -313.22042 -313.22042 0.20148466 0.12985674 0.27695602 0.19764123 -313.22042 0 92700 -313.22042 -313.22042 0.0017216236 -0.0010718846 -0.0021435294 0.008380285 -313.22042 0 92800 -313.22042 -313.22042 0.00029016266 0.00042046089 0.00020380937 0.00024621772 -313.22042 0 92886 -313.22042 -313.22042 6.3647167e-09 -1.8976543e-07 -2.2247467e-07 4.3133425e-07 -313.22042 0 Loop time of 9.94008 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 = -313.220410241 -313.220418518 -313.220418518 Force two-norm initial, final = 0.102746 1.02498e-09 Force max component initial, final = 0.074699 5.23218e-10 Final line search alpha, max atom move = 1 5.23218e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2722 | 9.2722 | 9.2722 | 0.0 | 93.28 Neigh | 0.0060368 | 0.0060368 | 0.0060368 | 0.0 | 0.06 Comm | 0.22996 | 0.22996 | 0.22996 | 0.0 | 2.31 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.01 Other | | 0.4302 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 92886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92886 -313.22368 -313.22368 -71.332702 46.469185 -76.426217 -184.04107 -313.22368 0 92900 -313.22377 -313.22377 -8.940207 -5.1924979 -15.914179 -5.7139442 -313.22377 0 93000 -313.22383 -313.22383 1.2823245 10.259281 -2.7661348 -3.6461727 -313.22383 0 93100 -313.22384 -313.22384 1.5446064 -1.3595806 4.0603726 1.9330271 -313.22384 0 93200 -313.22384 -313.22384 0.82427763 -0.11116996 -1.7718202 4.3558231 -313.22384 0 93300 -313.22384 -313.22384 -0.014880427 -0.045838599 -0.034379698 0.035577015 -313.22384 0 93330 -313.22384 -313.22384 -0.015967076 -0.023229465 -0.017520439 -0.0071513228 -313.22384 0 Loop time of 8.06207 on 1 procs for 444 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 = -313.223683337 -313.223844725 -313.223844725 Force two-norm initial, final = 0.249035 5.29614e-05 Force max component initial, final = 0.223243 2.81728e-05 Final line search alpha, max atom move = 1 2.81728e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3046 | 7.3046 | 7.3046 | 0.0 | 90.61 Neigh | 0.21949 | 0.21949 | 0.21949 | 0.0 | 2.72 Comm | 0.12542 | 0.12542 | 0.12542 | 0.0 | 1.56 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.01 Other | | 0.4112 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 Neighbor list builds = 40 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 : 93330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93330 -313.22668 -313.22668 -3.5101684 61.267527 -55.352462 -16.445571 -313.22668 0 93400 -313.22669 -313.22669 0.84019387 1.1383632 0.70110661 0.68111182 -313.22669 0 93500 -313.22669 -313.22669 0.014951323 0.070235698 0.11353547 -0.1389172 -313.22669 0 93600 -313.22669 -313.22669 -0.085730571 -0.076127288 -0.039828235 -0.14123619 -313.22669 0 93700 -313.22669 -313.22669 -0.027341798 -0.020576767 -0.024587373 -0.036861253 -313.22669 0 93800 -313.22669 -313.22669 -0.00052593687 -0.00047483596 -0.00059126639 -0.00051170826 -313.22669 0 93862 -313.22669 -313.22669 -9.1785162e-07 -6.4746711e-06 8.539938e-06 -4.8188218e-06 -313.22669 0 Loop time of 9.42852 on 1 procs for 532 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 = -313.226680763 -313.226687556 -313.226687556 Force two-norm initial, final = 0.102315 1.42831e-08 Force max component initial, final = 0.0743108 1.03585e-08 Final line search alpha, max atom move = 1 1.03585e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8456 | 8.8456 | 8.8456 | 0.0 | 93.82 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.02 Comm | 0.23816 | 0.23816 | 0.23816 | 0.0 | 2.53 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.23 Other | | 0.3211 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25267 ave 25267 max 25267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25267 Ave neighs/atom = 217.819 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 : 93862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93862 -313.22902 -313.22902 -2.8499683 60.67806 -55.710812 -13.517153 -313.22902 0 93900 -313.22903 -313.22903 -2.4146845 -2.9088307 -2.1994848 -2.1357381 -313.22903 0 94000 -313.22903 -313.22903 0.051172041 0.022553152 0.071802126 0.059160847 -313.22903 0 94100 -313.22903 -313.22903 -0.007113198 0.012404542 0.00098514301 -0.034729279 -313.22903 0 94106 -313.22903 -313.22903 -0.0050101983 0.0056393256 -0.013429762 -0.007240158 -313.22903 0 Loop time of 4.33911 on 1 procs for 244 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 = -313.229022091 -313.229028145 -313.229028145 Force two-norm initial, final = 0.101392 1.97876e-05 Force max component initial, final = 0.0735955 1.62896e-05 Final line search alpha, max atom move = 1 1.62896e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0821 | 4.0821 | 4.0821 | 0.0 | 94.08 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.04 Comm | 0.054393 | 0.054393 | 0.054393 | 0.0 | 1.25 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.01 Other | | 0.2001 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 94106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94106 -313.23085 -313.23085 24.712155 74.86132 -56.038885 55.314031 -313.23085 0 94200 -313.23088 -313.23088 -0.1719807 -0.58103715 -0.48878868 0.55388375 -313.23088 0 94300 -313.23088 -313.23088 -0.83713627 -1.8176902 -0.60626555 -0.087453089 -313.23088 0 94400 -313.23088 -313.23088 0.064978984 -0.54009445 0.54056737 0.19446403 -313.23088 0 94500 -313.23088 -313.23088 -0.013904305 -0.056987861 -0.11241729 0.12769224 -313.23088 0 94592 -313.23088 -313.23088 -0.0005549497 8.4701114e-05 -0.0010850265 -0.00066452371 -313.23088 0 Loop time of 8.61817 on 1 procs for 486 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 = -313.230849531 -313.230877884 -313.230877884 Force two-norm initial, final = 0.132062 1.57325e-06 Force max component initial, final = 0.0907978 1.31614e-06 Final line search alpha, max atom move = 1 1.31614e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8705 | 7.8705 | 7.8705 | 0.0 | 91.32 Neigh | 0.090741 | 0.090741 | 0.090741 | 0.0 | 1.05 Comm | 0.079509 | 0.079509 | 0.079509 | 0.0 | 0.92 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.01 Other | | 0.5759 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25258 ave 25258 max 25258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25258 Ave neighs/atom = 217.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94592 -313.23222 -313.23222 -1.659557 58.938349 -56.13621 -7.7808097 -313.23222 0 94600 -313.23222 -313.23222 -0.61504807 -1.3245814 -0.062424209 -0.45813856 -313.23222 0 94700 -313.23222 -313.23222 -0.20135376 -0.26059018 -0.17022605 -0.17324503 -313.23222 0 94800 -313.23222 -313.23222 -0.0010600876 -0.0011269569 -0.0012469978 -0.00080630807 -313.23222 0 94856 -313.23222 -313.23222 0.00049233016 -0.0034915556 0.0019316416 0.0030369045 -313.23222 0 Loop time of 4.67902 on 1 procs for 264 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 = -313.232215231 -313.2322201 -313.2322201 Force two-norm initial, final = 0.0992365 6.11333e-06 Force max component initial, final = 0.0714875 4.23471e-06 Final line search alpha, max atom move = 1 4.23471e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3615 | 4.3615 | 4.3615 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034549 | 0.034549 | 0.034549 | 0.0 | 0.74 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.021319 | 0.021319 | 0.021319 | 0.0 | 0.46 Other | | 0.2616 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94856 -313.23298 -313.23298 -0.91797747 57.944858 -56.324157 -4.3746334 -313.23298 0 94900 -313.23298 -313.23298 -0.006468096 -0.035714964 0.0023169869 0.013993689 -313.23298 0 95000 -313.23298 -313.23298 0.15482187 0.25968663 0.069394943 0.13538404 -313.23298 0 95100 -313.23298 -313.23298 -0.037145013 -0.033850346 -0.036008978 -0.041575714 -313.23298 0 95200 -313.23298 -313.23298 -4.5881427e-05 -0.00014585536 -4.0696594e-05 4.890767e-05 -313.23298 0 95241 -313.23298 -313.23298 -1.406613e-07 -1.6933483e-07 -1.2807574e-07 -1.2457332e-07 -313.23298 0 Loop time of 6.75742 on 1 procs for 385 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 = -313.232975767 -313.232980245 -313.232980245 Force two-norm initial, final = 0.098194 4.39381e-09 Force max component initial, final = 0.0702823 9.48911e-10 Final line search alpha, max atom move = 1 9.48911e-10 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2664 | 6.2664 | 6.2664 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093087 | 0.093087 | 0.093087 | 0.0 | 1.38 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.01 Other | | 0.3968 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25287 ave 25287 max 25287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25287 Ave neighs/atom = 217.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95241 -313.23316 -313.23316 26.711036 60.865706 -45.544374 64.811776 -313.23316 0 95300 -313.23319 -313.23319 -0.054441841 -0.62520071 3.0485183 -2.5866432 -313.23319 0 95400 -313.23319 -313.23319 1.4537105 1.3203269 2.3502945 0.69051008 -313.23319 0 95500 -313.23319 -313.23319 0.22659626 0.23730521 0.15367285 0.28881073 -313.23319 0 95600 -313.23319 -313.23319 0.020267013 0.027767558 0.024577664 0.0084558182 -313.23319 0 95700 -313.23319 -313.23319 -0.0041752619 -0.00095784493 -0.0025474291 -0.0090205116 -313.23319 0 95711 -313.23319 -313.23319 0.00021509047 0.0029267007 0.0014653249 -0.0037467542 -313.23319 0 Loop time of 8.30063 on 1 procs for 470 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 = -313.233158826 -313.233192958 -313.233192958 Force two-norm initial, final = 0.121774 7.93697e-06 Force max component initial, final = 0.0786112 4.54447e-06 Final line search alpha, max atom move = 1 4.54447e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7418 | 7.7418 | 7.7418 | 0.0 | 93.27 Neigh | 0.046285 | 0.046285 | 0.046285 | 0.0 | 0.56 Comm | 0.20192 | 0.20192 | 0.20192 | 0.0 | 2.43 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.01 Other | | 0.3092 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25266 ave 25266 max 25266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25266 Ave neighs/atom = 217.81 Neighbor list builds = 6 Dangerous builds = 4 All done Total wall time: 0:28:13 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 Created orthogonal box = (0 0 0) to (4.97395 2.87171 135.995) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.63193 5.74342 7.03423 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 2 1 28 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -312.08893 -312.08893 1521.3642 -1346.4312 -1346.4312 7256.9549 -312.08893 0 100 -312.5485 -312.5485 -52.753258 -129.53673 57.412983 -86.136025 -312.5485 0 200 -312.55432 -312.55432 -14.899551 -6.6647858 -16.493676 -21.54019 -312.55432 0 300 -312.58414 -312.58414 1042.764 677.52312 690.02669 1760.7422 -312.58414 0 400 -313.12225 -313.12225 -201.74794 -364.03606 -55.451505 -185.75626 -313.12225 0 500 -313.17516 -313.17516 -1.4184978 275.28908 -250.89501 -28.649566 -313.17516 0 600 -313.19577 -313.19577 -373.70167 -341.15129 -791.25793 11.304219 -313.19577 0 700 -313.22001 -313.22001 -16.763522 2.5590013 -34.954751 -17.894816 -313.22001 0 800 -313.22615 -313.22615 4.2753588 74.097317 -54.758412 -6.5128292 -313.22615 0 900 -313.22855 -313.22855 105.87131 162.82225 24.990771 129.80092 -313.22855 0 1000 -313.23062 -313.23062 57.530344 56.296728 123.18614 -6.8918377 -313.23062 0 1100 -313.23364 -313.23364 -37.352173 -1.5769183 -59.94197 -50.537629 -313.23364 0 1200 -313.2339 -313.2339 -9.875356 16.798654 -23.120232 -23.304489 -313.2339 0 1300 -313.23438 -313.23438 -3.6212993 0.013740727 -15.738864 4.8612249 -313.23438 0 1400 -313.2344 -313.2344 -6.3307671 -5.4059806 -6.2142186 -7.3721022 -313.2344 0 1500 -313.23441 -313.23441 -1.0482309 -2.8817917 -0.63049374 0.36759284 -313.23441 0 1600 -313.23441 -313.23441 1.4183538 0.7210599 1.0311454 2.5028561 -313.23441 0 1700 -313.23441 -313.23441 2.1563228 2.2897949 3.2294342 0.94973941 -313.23441 0 1800 -313.23441 -313.23441 -0.53812755 -0.14092341 -1.443152 -0.030307225 -313.23441 0 1900 -313.23441 -313.23441 -0.89849368 -0.45864451 -1.3131263 -0.92371026 -313.23441 0 2000 -313.23442 -313.23442 -0.83039654 -1.1368537 -0.20943149 -1.1449044 -313.23442 0 2100 -313.23442 -313.23442 -0.13766005 0.085074068 -0.38324352 -0.11481068 -313.23442 0 2200 -313.23442 -313.23442 0.046708468 0.69725826 -0.00073998407 -0.55639287 -313.23442 0 2300 -313.23442 -313.23442 -0.10059234 -0.095261141 -0.15492827 -0.051587607 -313.23442 0 2400 -313.23442 -313.23442 0.010142438 0.0023403276 0.012958628 0.01512836 -313.23442 0 2500 -313.23442 -313.23442 0.000114976 -0.0023165831 0.003043226 -0.00038171487 -313.23442 0 2600 -313.23442 -313.23442 0.00012074815 0.00043022968 -0.00018176931 0.00011378408 -313.23442 0 2700 -313.23442 -313.23442 1.8642075e-05 2.0781519e-05 1.9034388e-05 1.6110318e-05 -313.23442 0 2800 -313.23442 -313.23442 1.4442478e-07 7.52681e-06 -8.0011992e-06 9.0766351e-07 -313.23442 0 2900 -313.23442 -313.23442 1.4035341e-07 6.623656e-07 -1.3149474e-06 1.073642e-06 -313.23442 0 2961 -313.23442 -313.23442 -1.4627743e-08 1.8136309e-07 -1.9527179e-07 -2.9974522e-08 -313.23442 0 Loop time of 54.3952 on 1 procs for 2961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.088926644 -313.234415737 -313.234415737 Force two-norm initial, final = 9.82108 3.58559e-10 Force max component initial, final = 8.79852 2.36107e-10 Final line search alpha, max atom move = 1 2.36107e-10 Iterations, force evaluations = 2961 5917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.682 | 44.682 | 44.682 | 0.0 | 82.14 Neigh | 5.2145 | 5.2145 | 5.2145 | 0.0 | 9.59 Comm | 1.5231 | 1.5231 | 1.5231 | 0.0 | 2.80 Output | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.974 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 1003 Dangerous builds = 614 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2961 -312.08869 -312.08869 1477.5468 1790.882 -4404.1928 7045.9514 -312.08869 0 3000 -312.62434 -312.62434 -582.12405 -2841.1846 1197.362 -102.54951 -312.62434 0 3100 -313.13745 -313.13745 -700.23826 -1969.3741 -114.16913 -17.171514 -313.13745 0 3200 -313.21432 -313.21432 74.477169 155.75202 -37.592515 105.272 -313.21432 0 3300 -313.21988 -313.21988 -35.367949 -193.00117 -6.1711552 93.068478 -313.21988 0 3400 -313.22187 -313.22187 8.9145514 10.283338 7.6570769 8.8032388 -313.22187 0 3500 -313.22305 -313.22305 -19.429176 3.3467829 -2.2585044 -59.375807 -313.22305 0 3600 -313.22328 -313.22328 -10.021466 -38.998232 4.9000789 4.033755 -313.22328 0 3700 -313.22349 -313.22349 5.7596634 11.888711 4.7102842 0.67999517 -313.22349 0 3800 -313.22364 -313.22364 -3.9584614 -7.6246362 -3.7930831 -0.45766506 -313.22364 0 3900 -313.22365 -313.22365 -3.3096481 -3.3193063 1.2736707 -7.8833088 -313.22365 0 4000 -313.22366 -313.22366 -2.8587648 -1.4375081 -3.7706167 -3.3681695 -313.22366 0 4100 -313.22369 -313.22369 9.3133456 6.6939433 20.293355 0.95273796 -313.22369 0 4200 -313.22372 -313.22372 -1.9077957 -3.4920358 3.3796353 -5.6109867 -313.22372 0 4300 -313.22376 -313.22376 2.1186725 0.38658385 6.640256 -0.67082219 -313.22376 0 4400 -313.22377 -313.22377 -0.49719666 -0.082371259 -0.91261945 -0.49659928 -313.22377 0 4500 -313.22378 -313.22378 -0.35088942 -0.31512743 -0.61991291 -0.11762792 -313.22378 0 4600 -313.22378 -313.22378 -2.4180782 -1.5914447 -0.63079731 -5.0319928 -313.22378 0 4700 -313.22378 -313.22378 -0.057960628 -0.1219634 -0.25714733 0.20522884 -313.22378 0 4800 -313.22378 -313.22378 -0.26218266 -0.7750835 0.34375466 -0.35521913 -313.22378 0 4900 -313.22379 -313.22379 -0.082878707 -0.33829209 0.58647881 -0.49682284 -313.22379 0 5000 -313.22379 -313.22379 -0.1085368 -0.70112075 0.29909548 0.076414874 -313.22379 0 5100 -313.22379 -313.22379 -1.8122339 -0.90233849 -2.4902931 -2.0440702 -313.22379 0 5200 -313.22379 -313.22379 -0.04479531 -0.67635583 -0.009990514 0.55196042 -313.22379 0 5300 -313.22379 -313.22379 0.45799044 0.19681786 0.73961501 0.43753845 -313.22379 0 5400 -313.22379 -313.22379 -0.43751034 -0.12749299 -0.74003921 -0.44499881 -313.22379 0 5500 -313.22379 -313.22379 0.007981304 0.089929636 -0.0074248888 -0.058560835 -313.22379 0 5600 -313.22379 -313.22379 0.010753332 0.037176906 -0.057130745 0.052213837 -313.22379 0 5678 -313.22379 -313.22379 -0.047239032 -0.017978617 -0.082387596 -0.041350884 -313.22379 0 Loop time of 48.1319 on 1 procs for 2717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.088694234 -313.223786123 -313.223786123 Force two-norm initial, final = 10.9069 0.000114431 Force max component initial, final = 8.5439 0.000100213 Final line search alpha, max atom move = 1 0.000100213 Iterations, force evaluations = 2717 5433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.602 | 41.602 | 41.602 | 0.0 | 86.43 Neigh | 2.7978 | 2.7978 | 2.7978 | 0.0 | 5.81 Comm | 1.1301 | 1.1301 | 1.1301 | 0.0 | 2.35 Output | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.601 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 557 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5678 -313.00167 -313.00167 550.07426 -2018.5233 1847.7739 1820.9721 -313.00167 0 5700 -313.02187 -313.02187 -121.21752 -315.16085 66.492669 -114.98439 -313.02187 0 5800 -313.02451 -313.02451 2.6498423 -2.0611757 10.429943 -0.4192407 -313.02451 0 5900 -313.02458 -313.02458 -1.529998 -2.0637339 0.24911835 -2.7753785 -313.02458 0 6000 -313.02459 -313.02459 1.2475747 -1.0217509 0.64663674 4.1178382 -313.02459 0 6100 -313.02459 -313.02459 0.73650649 0.45937605 0.57426891 1.1758745 -313.02459 0 6200 -313.02459 -313.02459 0.48050533 0.61198762 0.64570899 0.18381938 -313.02459 0 6300 -313.02459 -313.02459 0.017983576 0.032135882 -0.087158642 0.10897349 -313.02459 0 6400 -313.02459 -313.02459 0.011074172 0.20504802 -0.021730592 -0.15009491 -313.02459 0 6500 -313.02459 -313.02459 -0.00013630797 -0.00036664771 -0.00034039711 0.0002981209 -313.02459 0 6600 -313.02459 -313.02459 -2.2899771e-06 -6.6779964e-06 -1.1673767e-06 9.7544186e-07 -313.02459 0 6689 -313.02459 -313.02459 -1.353106e-08 -1.2556991e-08 8.1163909e-10 -2.8847829e-08 -313.02459 0 Loop time of 17.2194 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.001674621 -313.024588469 -313.024588469 Force two-norm initial, final = 4.02063 6.88966e-11 Force max component initial, final = 2.44775 3.49687e-11 Final line search alpha, max atom move = 1 3.49687e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.329 | 15.329 | 15.329 | 0.0 | 89.02 Neigh | 0.53814 | 0.53814 | 0.53814 | 0.0 | 3.13 Comm | 0.45087 | 0.45087 | 0.45087 | 0.0 | 2.62 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0024598 | 0.0024598 | 0.0024598 | 0.0 | 0.01 Other | | 0.898 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25269 ave 25269 max 25269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25269 Ave neighs/atom = 217.836 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6689 -313.02452 -313.02452 0.043131636 -0.66475628 0.46478013 0.32937107 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 6689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6689 -313.02452 -313.02452 0.043131636 -0.66475628 0.46478013 0.32937107 -313.02452 0 6700 -313.02452 -313.02452 0.0096737393 -0.02021509 -0.0055923162 0.054828624 -313.02452 0 6800 -313.02452 -313.02452 -0.0030310332 0.0082564663 0.0033113379 -0.020660904 -313.02452 0 6833 -313.02452 -313.02452 9.2546403e-05 0.00041724677 4.3930974e-05 -0.00018353854 -313.02452 0 Loop time of 2.39173 on 1 procs for 144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024521142 -313.024521169 -313.024521169 Force two-norm initial, final = 0.00126141 2.35543e-06 Force max component initial, final = 0.000806679 5.25285e-07 Final line search alpha, max atom move = 1 5.25285e-07 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2221 | 2.2221 | 2.2221 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048555 | 0.048555 | 0.048555 | 0.0 | 2.03 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Other | | 0.1206 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6833 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6833 -313.02456 -313.02456 -13.572038 -36.808135 0.074227603 -3.9822066 -313.02456 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 6833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6833 -313.02456 -313.02456 -13.572038 -36.808135 0.074227603 -3.9822066 -313.02456 0 6900 -313.02456 -313.02456 0.18344459 0.21864992 0.5695631 -0.23787925 -313.02456 0 7000 -313.02456 -313.02456 -0.14387807 0.064691213 -0.095551584 -0.40077383 -313.02456 0 7100 -313.02456 -313.02456 0.00028679998 0.00081319405 0.0031855671 -0.0031383612 -313.02456 0 7200 -313.02456 -313.02456 -0.00019213929 -0.00031115008 -0.0002809698 1.5701996e-05 -313.02456 0 7216 -313.02456 -313.02456 -0.000157126 -0.00043889884 -0.00038280918 0.00035033003 -313.02456 0 Loop time of 6.30994 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024562578 -313.024563602 -313.024563602 Force two-norm initial, final = 0.0449901 8.33227e-07 Force max component initial, final = 0.0446665 5.32608e-07 Final line search alpha, max atom move = 1 5.32608e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9146 | 5.9146 | 5.9146 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0809 | 0.0809 | 0.0809 | 0.0 | 1.28 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.01 Other | | 0.3133 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7216 -313.02453 -313.02453 0.08678914 0.088457444 0.011663451 0.16024653 -313.02453 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 7216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7216 -313.02453 -313.02453 0.08678914 0.088457444 0.011663451 0.16024653 -313.02453 0 7300 -313.02453 -313.02453 -0.002275384 -0.0033718822 -0.0017440481 -0.0017102217 -313.02453 0 7400 -313.02453 -313.02453 -1.6856621e-06 -2.1723485e-06 -2.6722395e-06 -2.1239842e-07 -313.02453 0 7500 -313.02453 -313.02453 -1.9709862e-08 1.2892124e-10 -1.0299776e-08 -4.895873e-08 -313.02453 0 7555 -313.02453 -313.02453 -8.9026637e-10 -5.0780675e-09 -2.1272897e-09 4.5345582e-09 -313.02453 0 Loop time of 5.59833 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024525227 -313.024525233 -313.024525233 Force two-norm initial, final = 0.000390239 1.45835e-11 Force max component initial, final = 0.000194455 6.1621e-12 Final line search alpha, max atom move = 1 6.1621e-12 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1587 | 5.1587 | 5.1587 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050166 | 0.050166 | 0.050166 | 0.0 | 0.90 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.01 Other | | 0.3885 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7555 -313.02452 -313.02452 13.489632 36.731114 -0.085645757 3.8234265 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 1048576.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 7555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7555 -313.02452 -313.02452 13.489632 36.731114 -0.085645757 3.8234265 -313.02452 0 7600 -313.02452 -313.02452 -0.034207769 -0.11839756 -0.0011797776 0.016954029 -313.02452 0 7700 -313.02452 -313.02452 -0.010440797 -0.0244808 -0.003131105 -0.0037104868 -313.02452 0 7800 -313.02452 -313.02452 4.412714e-05 -0.00028473282 0.00024067623 0.00017643801 -313.02452 0 7850 -313.02452 -313.02452 2.8946648e-06 -9.0933905e-06 -9.2969468e-06 2.7074332e-05 -313.02452 0 Loop time of 4.8827 on 1 procs for 295 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024520222 -313.02452117 -313.02452117 Force two-norm initial, final = 0.0448635 7.5087e-08 Force max component initial, final = 0.0445723 3.28546e-08 Final line search alpha, max atom move = 1 3.28546e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5099 | 4.5099 | 4.5099 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096855 | 0.096855 | 0.096855 | 0.0 | 1.98 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.01 Other | | 0.2751 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7850 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7850 -313.02455 -313.02455 -0.01084252 0.254589 -0.18349355 -0.10362301 -313.02455 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 7850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7850 -313.02455 -313.02455 -0.01084252 0.254589 -0.18349355 -0.10362301 -313.02455 0 7900 -313.02455 -313.02455 -0.0091869459 -0.0093306517 -0.0082449098 -0.0099852762 -313.02455 0 8000 -313.02455 -313.02455 -0.0018724622 -0.0019247779 -0.0031476956 -0.00054491302 -313.02455 0 8100 -313.02455 -313.02455 -0.00017689903 -0.00017784538 -0.00013343538 -0.00021941633 -313.02455 0 Loop time of 4.14953 on 1 procs for 250 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024545401 -313.024545408 -313.024545408 Force two-norm initial, final = 0.000520535 4.78298e-07 Force max component initial, final = 0.000308943 2.66261e-07 Final line search alpha, max atom move = 1 2.66261e-07 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8181 | 3.8181 | 3.8181 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013172 | 0.013172 | 0.013172 | 0.0 | 0.32 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.020988 | 0.020988 | 0.020988 | 0.0 | 0.51 Other | | 0.2972 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8100 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8100 -313.02453 -313.02453 0.0079268907 -0.14692535 0.10383664 0.066869384 -313.02453 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: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 8100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8100 -313.02453 -313.02453 0.0079268907 -0.14692535 0.10383664 0.066869384 -313.02453 0 8175 -313.02453 -313.02453 0.0033268646 0.01185215 -0.004405038 0.0025334817 -313.02453 0 Loop time of 1.24372 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024530933 -313.024530935 -313.024530935 Force two-norm initial, final = 0.000287164 1.58303e-05 Force max component initial, final = 0.000178293 1.43825e-05 Final line search alpha, max atom move = 1 1.43825e-05 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Other | | 0.0324 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8175 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8175 -313.02452 -313.02452 0.0060785638 -0.096061618 0.075154172 0.039143137 -313.02452 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: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 8175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8175 -313.02452 -313.02452 0.0060785638 -0.096061618 0.075154172 0.039143137 -313.02452 0 8200 -313.02452 -313.02452 -0.00043314202 0.0046974649 0.0061423501 -0.012139241 -313.02452 0 8300 -313.02452 -313.02452 -2.3644376e-05 -1.113828e-05 -2.0435219e-06 -5.7751325e-05 -313.02452 0 8400 -313.02452 -313.02452 2.6504826e-08 -3.7674372e-08 -6.8632076e-08 1.8582093e-07 -313.02452 0 8500 -313.02452 -313.02452 -1.7242885e-09 1.7786847e-09 -4.3043123e-09 -2.6472378e-09 -313.02452 0 8563 -313.02452 -313.02452 5.411108e-10 -2.0349286e-09 1.9136119e-09 1.7446491e-09 -313.02452 0 Loop time of 6.47187 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024521168 -313.02452117 -313.02452117 Force two-norm initial, final = 0.000226296 4.71138e-12 Force max component initial, final = 0.00011657 2.46938e-12 Final line search alpha, max atom move = 1 2.46938e-12 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9395 | 5.9395 | 5.9395 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13459 | 0.13459 | 0.13459 | 0.0 | 2.08 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.01 Other | | 0.3967 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8563 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8563 -313.02452 -313.02452 -0.0026016549 -0.069076821 0.055147355 0.0061245023 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 8563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8563 -313.02452 -313.02452 -0.0026016549 -0.069076821 0.055147355 0.0061245023 -313.02452 0 8600 -313.02452 -313.02452 0.0008244289 -0.0068145522 -0.0099350981 0.019222937 -313.02452 0 8605 -313.02452 -313.02452 0.0024141545 0.0020634716 0.0027830969 0.0023958951 -313.02452 0 Loop time of 0.707502 on 1 procs for 42 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 = -313.024516112 -313.024516114 -313.024516114 Force two-norm initial, final = 0.000193701 7.77737e-06 Force max component initial, final = 8.38244e-05 3.37728e-06 Final line search alpha, max atom move = 1 3.37728e-06 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67803 | 0.67803 | 0.67803 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02258 | 0.02258 | 0.02258 | 0.0 | 3.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Other | | 0.006744 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8605 -313.02452 -313.02452 -13.480311 -36.648221 0.033518626 -3.8262316 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 8605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8605 -313.02452 -313.02452 -13.480311 -36.648221 0.033518626 -3.8262316 -313.02452 0 8700 -313.02453 -313.02453 -0.20677405 -0.50226516 -0.30940522 0.19134824 -313.02453 0 8800 -313.02453 -313.02453 0.015356335 0.010406361 0.063408298 -0.027745655 -313.02453 0 8868 -313.02453 -313.02453 0.0069277608 0.010193604 0.014211069 -0.0036213907 -313.02453 0 Loop time of 4.3499 on 1 procs for 263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024524312 -313.024525232 -313.024525232 Force two-norm initial, final = 0.0447601 2.18167e-05 Force max component initial, final = 0.0444725 1.72446e-05 Final line search alpha, max atom move = 1 1.72446e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0538 | 4.0538 | 4.0538 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074582 | 0.074582 | 0.074582 | 0.0 | 1.71 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.48 Other | | 0.2005 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8868 -313.02452 -313.02452 0.025282058 0.056624939 0.0019519174 0.017269319 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 8868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8868 -313.02452 -313.02452 0.025282058 0.056624939 0.0019519174 0.017269319 -313.02452 0 8900 -313.02452 -313.02452 0.00046694889 0.00083133265 -0.00024007733 0.00080959135 -313.02452 0 8935 -313.02452 -313.02452 0.0021627727 -0.00036940867 0.0042844138 0.0025733129 -313.02452 0 Loop time of 1.12824 on 1 procs for 67 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024518602 -313.024518602 -313.024518602 Force two-norm initial, final = 0.00010809 6.24601e-06 Force max component initial, final = 6.87129e-05 5.19902e-06 Final line search alpha, max atom move = 1 5.19902e-06 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99569 | 0.99569 | 0.99569 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044258 | 0.044258 | 0.044258 | 0.0 | 3.92 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Other | | 0.0881 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8935 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8935 -313.02452 -313.02452 13.470772 36.615315 -0.014080255 3.8110805 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 8935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8935 -313.02452 -313.02452 13.470772 36.615315 -0.014080255 3.8110805 -313.02452 0 9000 -313.02452 -313.02452 0.023969734 -0.1307634 0.13965146 0.063021136 -313.02452 0 9100 -313.02452 -313.02452 0.021976821 0.038370423 0.060861626 -0.033301587 -313.02452 0 9173 -313.02452 -313.02452 0.01432287 -0.00021863971 0.033333965 0.0098532836 -313.02452 0 Loop time of 3.89371 on 1 procs for 238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451521 -313.024516114 -313.024516114 Force two-norm initial, final = 0.0447154 4.42498e-05 Force max component initial, final = 0.0444317 4.0451e-05 Final line search alpha, max atom move = 1 4.0451e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5547 | 3.5547 | 3.5547 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048848 | 0.048848 | 0.048848 | 0.0 | 1.25 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.01 Other | | 0.2896 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9173 -313.02452 -313.02452 0.016294126 0.029457485 0.0088172322 0.01060766 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 9173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9173 -313.02452 -313.02452 0.016294126 0.029457485 0.0088172322 0.01060766 -313.02452 0 9200 -313.02452 -313.02452 -0.00019848961 -0.0056150807 -0.0048027408 0.0098223526 -313.02452 0 9300 -313.02452 -313.02452 1.7340553e-05 2.2598421e-05 2.1329047e-05 8.0941896e-06 -313.02452 0 9400 -313.02452 -313.02452 5.4630536e-08 1.088978e-07 -1.3628368e-08 6.8622178e-08 -313.02452 0 9493 -313.02452 -313.02452 -3.1227992e-10 -3.0116325e-09 1.282126e-09 7.9266672e-10 -313.02452 0 Loop time of 5.25297 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024518053 -313.024518053 -313.024518053 Force two-norm initial, final = 9.0733e-05 4.44569e-12 Force max component initial, final = 3.57465e-05 3.6546e-12 Final line search alpha, max atom move = 1 3.6546e-12 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.758 | 4.758 | 4.758 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097718 | 0.097718 | 0.097718 | 0.0 | 1.86 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.01 Other | | 0.3965 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9493 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9493 -313.02452 -313.02452 -0.00081797221 -0.016053957 0.013022813 0.00057722738 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 9493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9493 -313.02452 -313.02452 -0.00081797221 -0.016053957 0.013022813 0.00057722738 -313.02452 0 9500 -313.02452 -313.02452 0.0013834951 0.0080330914 -0.0098207057 0.0059380996 -313.02452 0 9600 -313.02452 -313.02452 -1.2473402e-06 -2.6197795e-06 -1.6924755e-06 5.7023444e-07 -313.02452 0 9700 -313.02452 -313.02452 -5.9679771e-08 -3.4090891e-08 -1.2243829e-07 -2.2510131e-08 -313.02452 0 9756 -313.02452 -313.02452 -3.5550366e-10 4.0444914e-09 -3.1714703e-09 -1.9395321e-09 -313.02452 0 Loop time of 4.35087 on 1 procs for 263 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516936 -313.024516937 -313.024516937 Force two-norm initial, final = 4.73884e-05 1.2037e-11 Force max component initial, final = 1.94814e-05 4.90797e-12 Final line search alpha, max atom move = 1 4.90797e-12 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9568 | 3.9568 | 3.9568 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15191 | 0.15191 | 0.15191 | 0.0 | 3.49 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.01 Other | | 0.2415 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9756 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9756 -313.02452 -313.02452 -0.0011526027 -0.013626537 0.011497044 -0.0013283155 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 9756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9756 -313.02452 -313.02452 -0.0011526027 -0.013626537 0.011497044 -0.0013283155 -313.02452 0 9800 -313.02452 -313.02452 0.0018155986 0.0016438434 0.0017127532 0.0020901991 -313.02452 0 9900 -313.02452 -313.02452 -6.4380826e-06 -5.5337352e-06 -5.2936134e-06 -8.4868992e-06 -313.02452 0 10000 -313.02452 -313.02452 -3.0484229e-09 -8.9625742e-09 -2.3733703e-08 2.3551008e-08 -313.02452 0 10064 -313.02452 -313.02452 -3.2988179e-09 -4.3587351e-09 -4.6949918e-10 -5.0682195e-09 -313.02452 0 Loop time of 5.06032 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516114 -313.024516114 -313.024516114 Force two-norm initial, final = 4.55438e-05 8.59113e-12 Force max component initial, final = 1.67697e-05 6.15026e-12 Final line search alpha, max atom move = 1 6.15026e-12 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6798 | 4.6798 | 4.6798 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 2.26 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.01 Other | | 0.2651 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10064 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10064 -313.02452 -313.02452 -0.0014872497 -0.011199097 0.0099712724 -0.0032339247 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 10064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10064 -313.02452 -313.02452 -0.0014872497 -0.011199097 0.0099712724 -0.0032339247 -313.02452 0 10100 -313.02452 -313.02452 -0.00039418638 -0.0010380696 0.00090358429 -0.0010480738 -313.02452 0 10200 -313.02452 -313.02452 -4.2305278e-05 -1.0673084e-05 3.2205216e-05 -0.00014844796 -313.02452 0 10300 -313.02452 -313.02452 -8.1707945e-08 -9.9934534e-08 -3.3955784e-08 -1.1123352e-07 -313.02452 0 10376 -313.02452 -313.02452 9.6805104e-09 2.675512e-09 3.1089483e-08 -4.7234636e-09 -313.02452 0 Loop time of 5.15037 on 1 procs for 312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515586 -313.024515586 -313.024515586 Force two-norm initial, final = 4.4031e-05 3.86048e-11 Force max component initial, final = 1.65172e-05 3.7727e-11 Final line search alpha, max atom move = 1 3.7727e-11 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6932 | 4.6932 | 4.6932 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21148 | 0.21148 | 0.21148 | 0.0 | 4.11 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.01 Other | | 0.2449 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10376 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10376 -313.02452 -313.02452 -13.462919 -36.592632 0.0084455197 -3.8045708 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 10376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10376 -313.02452 -313.02452 -13.462919 -36.592632 0.0084455197 -3.8045708 -313.02452 0 10400 -313.02452 -313.02452 0.72856294 1.3333363 -0.049806458 0.902159 -313.02452 0 10500 -313.02452 -313.02452 -0.12509473 -0.37080906 -0.044359011 0.039883876 -313.02452 0 10600 -313.02452 -313.02452 -0.060311974 -0.1650107 0.086177118 -0.10210234 -313.02452 0 10700 -313.02452 -313.02452 -0.065783461 -0.19576757 -0.020327838 0.018745022 -313.02452 0 10800 -313.02452 -313.02452 0.012868639 0.001155037 0.025332858 0.012118023 -313.02452 0 10868 -313.02452 -313.02452 0.0067865224 0.013933136 -0.0047429756 0.011169407 -313.02452 0 Loop time of 8.12617 on 1 procs for 492 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 = -313.024517705 -313.024518602 -313.024518602 Force two-norm initial, final = 0.0446869 2.51495e-05 Force max component initial, final = 0.044405 1.6908e-05 Final line search alpha, max atom move = 1 1.6908e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5904 | 7.5904 | 7.5904 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 1.51 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.4115 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10868 -313.02452 -313.02452 0.011163755 0.027053685 -0.0087620255 0.015199606 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 10868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10868 -313.02452 -313.02452 0.011163755 0.027053685 -0.0087620255 0.015199606 -313.02452 0 10900 -313.02452 -313.02452 -0.00034233476 0.001170765 -0.0037773235 0.0015795542 -313.02452 0 11000 -313.02452 -313.02452 0.00010201112 3.499168e-05 6.0264733e-05 0.00021077695 -313.02452 0 11041 -313.02452 -313.02452 -7.8262641e-07 -4.3674386e-07 -4.1286824e-07 -1.4982671e-06 -313.02452 0 Loop time of 2.86419 on 1 procs for 173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451713 -313.02451713 -313.02451713 Force two-norm initial, final = 4.47986e-05 2.11358e-09 Force max component initial, final = 3.28289e-05 1.81811e-09 Final line search alpha, max atom move = 1 1.81811e-09 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.717 | 2.717 | 2.717 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045638 | 0.045638 | 0.045638 | 0.0 | 1.59 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Other | | 0.101 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11041 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11041 -313.02452 -313.02452 0.0042919225 0.013725205 -0.0044011699 0.0035517321 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 11041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11041 -313.02452 -313.02452 0.0042919225 0.013725205 -0.0044011699 0.0035517321 -313.02452 0 11100 -313.02452 -313.02452 -1.8549976e-05 -0.0008909226 0.00094591786 -0.00011064518 -313.02452 0 11198 -313.02452 -313.02452 -4.0875478e-08 1.7239218e-08 -3.3629039e-08 -1.0623661e-07 -313.02452 0 Loop time of 2.60238 on 1 procs for 157 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 = -313.024515732 -313.024515732 -313.024515732 Force two-norm initial, final = 2.71081e-05 3.02677e-10 Force max component initial, final = 1.66552e-05 1.28915e-10 Final line search alpha, max atom move = 1 1.28915e-10 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3774 | 2.3774 | 2.3774 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082707 | 0.0082707 | 0.0082707 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 Other | | 0.2163 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11198 -313.02451 -313.02451 13.459217 36.582901 -0.0047823965 3.7995318 -313.02451 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 11198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11198 -313.02451 -313.02451 13.459217 36.582901 -0.0047823965 3.7995318 -313.02451 0 11200 -313.02452 -313.02452 -0.87478932 -1.6700228 -1.7613933 0.80704816 -313.02452 0 11300 -313.02452 -313.02452 -0.056469991 -0.085517148 -0.051307857 -0.032584968 -313.02452 0 11400 -313.02452 -313.02452 0.052780986 0.083127101 0.029963862 0.045251995 -313.02452 0 11446 -313.02452 -313.02452 0.065993845 0.088865239 0.10071811 0.008398182 -313.02452 0 Loop time of 4.09822 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451492 -313.024515812 -313.024515812 Force two-norm initial, final = 0.0446732 0.000165324 Force max component initial, final = 0.0443924 0.000122222 Final line search alpha, max atom move = 1 0.000122222 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7761 | 3.7761 | 3.7761 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070088 | 0.070088 | 0.070088 | 0.0 | 1.71 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.51 Other | | 0.2309 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11446 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11446 -313.02452 -313.02452 0.065611527 0.086141662 0.10316301 0.0075299091 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 11446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11446 -313.02452 -313.02452 0.065611527 0.086141662 0.10316301 0.0075299091 -313.02452 0 11500 -313.02452 -313.02452 0.098288189 0.089077991 0.062286551 0.14350002 -313.02452 0 11600 -313.02452 -313.02452 -3.0034422e-06 -3.5513303e-06 -2.6439547e-06 -2.8150415e-06 -313.02452 0 11626 -313.02452 -313.02452 -3.4794363e-07 -3.2409283e-07 -3.6724753e-07 -3.5249053e-07 -313.02452 0 Loop time of 2.97636 on 1 procs for 180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451569 -313.02451569 -313.02451569 Force two-norm initial, final = 0.000165696 1.05225e-09 Force max component initial, final = 0.000125188 4.45653e-10 Final line search alpha, max atom move = 1 4.45653e-10 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8075 | 2.8075 | 2.8075 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02573 | 0.02573 | 0.02573 | 0.0 | 0.86 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.02 Other | | 0.1426 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11626 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11626 -313.02452 -313.02452 -0.00040354781 -0.0025724343 0.0023493438 -0.00098755287 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 11626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11626 -313.02452 -313.02452 -0.00040354781 -0.0025724343 0.0023493438 -0.00098755287 -313.02452 0 11700 -313.02452 -313.02452 -1.5623368e-05 -1.7605074e-05 -1.7745677e-05 -1.1519352e-05 -313.02452 0 11800 -313.02452 -313.02452 2.396982e-08 -8.5526473e-09 5.1291615e-08 2.9170493e-08 -313.02452 0 11900 -313.02452 -313.02452 -1.6075806e-09 -1.7593997e-09 1.4364691e-09 -4.4998111e-09 -313.02452 0 11963 -313.02452 -313.02452 -6.2142501e-10 -1.5163513e-09 2.8271733e-11 -3.7619545e-10 -313.02452 0 Loop time of 5.56198 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515586 -313.024515586 -313.024515586 Force two-norm initial, final = 1.08891e-05 3.33201e-12 Force max component initial, final = 4.10566e-06 1.84009e-12 Final line search alpha, max atom move = 1 1.84009e-12 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1602 | 5.1602 | 5.1602 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13567 | 0.13567 | 0.13567 | 0.0 | 2.44 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.2652 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11963 -313.02452 -313.02452 -13.456391 -36.572699 0.0022543496 -3.7987294 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 11963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11963 -313.02452 -313.02452 -13.456391 -36.572699 0.0022543496 -3.7987294 -313.02452 0 12000 -313.02452 -313.02452 -0.10194792 0.048385463 -0.5051268 0.15089757 -313.02452 0 12100 -313.02452 -313.02452 0.07910325 0.30727656 0.043965941 -0.11393275 -313.02452 0 12200 -313.02452 -313.02452 0.030312039 0.12220098 -0.059023224 0.027758363 -313.02452 0 12300 -313.02452 -313.02452 -0.077661954 -0.044817112 -0.054242102 -0.13392665 -313.02452 0 12400 -313.02452 -313.02452 0.0045807275 0.013875767 -0.010557292 0.010423708 -313.02452 0 12465 -313.02452 -313.02452 -1.9639496e-05 7.7245118e-06 2.8913361e-05 -9.555636e-05 -313.02452 0 Loop time of 8.28005 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451553 -313.024516421 -313.024516421 Force two-norm initial, final = 0.0446614 1.39501e-07 Force max component initial, final = 0.0443808 1.15955e-07 Final line search alpha, max atom move = 1 1.15955e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6159 | 7.6159 | 7.6159 | 0.0 | 91.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20903 | 0.20903 | 0.20903 | 0.0 | 2.52 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.017299 | 0.017299 | 0.017299 | 0.0 | 0.21 Other | | 0.4377 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12465 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12465 -313.02452 -313.02452 0.0010508901 0.0034580745 -0.0010832261 0.00077782183 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 12465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12465 -313.02452 -313.02452 0.0010508901 0.0034580745 -0.0010832261 0.00077782183 -313.02452 0 12500 -313.02452 -313.02452 -0.00012652455 -2.8752439e-05 -0.00026347978 -8.7341429e-05 -313.02452 0 12600 -313.02452 -313.02452 2.3006212e-06 4.4395652e-06 5.3527111e-06 -2.8904126e-06 -313.02452 0 12622 -313.02452 -313.02452 -4.9821986e-06 -3.611921e-06 3.4822452e-06 -1.481692e-05 -313.02452 0 Loop time of 2.5855 on 1 procs for 157 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 = -313.024516074 -313.024516074 -313.024516074 Force two-norm initial, final = 6.78402e-06 1.91974e-08 Force max component initial, final = 4.19628e-06 1.79799e-08 Final line search alpha, max atom move = 1 1.79799e-08 Iterations, force evaluations = 157 313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4423 | 2.4423 | 2.4423 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024262 | 0.024262 | 0.024262 | 0.0 | 0.94 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Other | | 0.1185 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12622 -313.02452 -313.02452 0.0010602656 0.0034845474 -0.0011325075 0.000828757 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 12622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12622 -313.02452 -313.02452 0.0010602656 0.0034845474 -0.0011325075 0.000828757 -313.02452 0 12693 -313.02452 -313.02452 6.2312797e-08 3.8706187e-06 3.4520255e-06 -7.1357058e-06 -313.02452 0 Loop time of 1.17289 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.024515732 -313.024515732 -313.024515732 Force two-norm initial, final = 6.81582e-06 2.76095e-08 Force max component initial, final = 4.22841e-06 8.65899e-09 Final line search alpha, max atom move = 0.5 4.3295e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0602 | 1.0602 | 1.0602 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035939 | 0.0035939 | 0.0035939 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Other | | 0.1089 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12693 -313.02452 -313.02452 0.0010600285 0.003529839 -0.0011563881 0.00080663459 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 12693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12693 -313.02452 -313.02452 0.0010600285 0.003529839 -0.0011563881 0.00080663459 -313.02452 0 12700 -313.02452 -313.02452 -0.00057045507 0.0033692884 -0.0037200381 -0.0013606155 -313.02452 0 12800 -313.02452 -313.02452 -2.6379668e-08 -9.4573585e-08 1.5351188e-07 -1.380773e-07 -313.02452 0 12900 -313.02452 -313.02452 -2.9734467e-08 -5.3329493e-08 -1.7717273e-09 -3.410218e-08 -313.02452 0 13000 -313.02452 -313.02452 -1.5813765e-09 -2.4138153e-09 -6.4225597e-10 -1.6880582e-09 -313.02452 0 13021 -313.02452 -313.02452 -3.0463668e-10 5.9696278e-10 6.8130559e-10 -2.1921784e-09 -313.02452 0 Loop time of 5.40015 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515394 -313.024515394 -313.024515394 Force two-norm initial, final = 6.8525e-06 3.29576e-12 Force max component initial, final = 4.28337e-06 2.66015e-12 Final line search alpha, max atom move = 1 2.66015e-12 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.082 | 5.082 | 5.082 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11471 | 0.11471 | 0.11471 | 0.0 | 2.12 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.01 Other | | 0.2026 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13021 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13021 -313.02452 -313.02452 0.0010546841 0.0035637781 -0.0011836898 0.00078396412 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 13021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13021 -313.02452 -313.02452 0.0010546841 0.0035637781 -0.0011836898 0.00078396412 -313.02452 0 13100 -313.02452 -313.02452 -1.9682344e-07 1.0879495e-05 3.0439152e-06 -1.4513881e-05 -313.02452 0 13200 -313.02452 -313.02452 2.90248e-08 1.7742462e-09 5.4172506e-08 3.1127648e-08 -313.02452 0 13300 -313.02452 -313.02452 4.8173353e-09 6.4838017e-11 1.082224e-08 3.564928e-09 -313.02452 0 13372 -313.02452 -313.02452 6.449727e-09 6.3217202e-09 6.4817974e-09 6.5456634e-09 -313.02452 0 Loop time of 5.83408 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451506 -313.02451506 -313.02451506 Force two-norm initial, final = 6.88321e-06 1.78023e-11 Force max component initial, final = 4.32455e-06 7.94299e-12 Final line search alpha, max atom move = 1 7.94299e-12 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5677 | 5.5677 | 5.5677 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 1.92 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.01 Other | | 0.1535 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13372 -313.02451 -313.02451 13.456909 36.574422 -0.0012075344 3.7975119 -313.02451 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 13372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13372 -313.02451 -313.02451 13.456909 36.574422 -0.0012075344 3.7975119 -313.02451 0 13400 -313.02452 -313.02452 0.54454716 0.66750241 0.39924628 0.5668928 -313.02452 0 13500 -313.02452 -313.02452 -0.11290662 -0.044617235 -0.048171006 -0.24593163 -313.02452 0 13600 -313.02452 -313.02452 -0.10185324 -0.014116123 -0.035401147 -0.25604244 -313.02452 0 13700 -313.02452 -313.02452 -0.060929185 0.0073174218 -0.00055158007 -0.1895534 -313.02452 0 13800 -313.02452 -313.02452 -0.041014928 -0.02608602 -0.011724847 -0.085233917 -313.02452 0 13900 -313.02452 -313.02452 -0.0023730928 -0.0058634058 -0.0044003445 0.003144472 -313.02452 0 13965 -313.02452 -313.02452 0.012377278 -0.010608362 -0.0050075805 0.052747777 -313.02452 0 Loop time of 9.75243 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024514859 -313.024515749 -313.024515749 Force two-norm initial, final = 0.0446624 6.82566e-05 Force max component initial, final = 0.0443821 6.40093e-05 Final line search alpha, max atom move = 1 6.40093e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0976 | 9.0976 | 9.0976 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18908 | 0.18908 | 0.18908 | 0.0 | 1.94 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.062344 | 0.062344 | 0.062344 | 0.0 | 0.64 Other | | 0.4031 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13965 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13965 -313.02452 -313.02452 0.012281058 -0.011284608 -0.0043992712 0.052527053 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 13965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13965 -313.02452 -313.02452 0.012281058 -0.011284608 -0.0043992712 0.052527053 -313.02452 0 14000 -313.02452 -313.02452 -0.0022903993 -0.002530368 -0.0021712866 -0.0021695433 -313.02452 0 14100 -313.02452 -313.02452 -0.00071623984 0.0022308975 -0.0012108732 -0.0031687438 -313.02452 0 14200 -313.02452 -313.02452 -1.326862e-06 -1.6678223e-06 -1.103883e-06 -1.2088806e-06 -313.02452 0 14300 -313.02452 -313.02452 -1.5640269e-07 2.3323148e-08 -9.7925838e-09 -4.8273864e-07 -313.02452 0 14400 -313.02452 -313.02452 -6.3936089e-09 -6.9935943e-09 5.1102976e-10 -1.2698262e-08 -313.02452 0 14423 -313.02452 -313.02452 3.0213598e-09 3.2045663e-09 3.3220923e-09 2.5374209e-09 -313.02452 0 Loop time of 7.49073 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515719 -313.024515719 -313.024515719 Force two-norm initial, final = 6.828e-05 1.29956e-11 Force max component initial, final = 6.37414e-05 4.03134e-12 Final line search alpha, max atom move = 1 4.03134e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9432 | 6.9432 | 6.9432 | 0.0 | 92.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16147 | 0.16147 | 0.16147 | 0.0 | 2.16 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.01 Other | | 0.385 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14423 -313.02452 -313.02452 -9.7529642e-05 -0.00066672571 0.00060232767 -0.00022819089 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 14423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14423 -313.02452 -313.02452 -9.7529642e-05 -0.00066672571 0.00060232767 -0.00022819089 -313.02452 0 14500 -313.02452 -313.02452 1.6266552e-08 1.3829548e-08 6.397843e-11 3.4906129e-08 -313.02452 0 14540 -313.02452 -313.02452 5.8978139e-08 -3.1328763e-09 5.7348277e-08 1.2271902e-07 -313.02452 0 Loop time of 1.93253 on 1 procs for 117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451569 -313.02451569 -313.02451569 Force two-norm initial, final = 2.73422e-06 1.67464e-10 Force max component initial, final = 1.02887e-06 1.48919e-10 Final line search alpha, max atom move = 1 1.48919e-10 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7652 | 1.7652 | 1.7652 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026374 | 0.026374 | 0.026374 | 0.0 | 1.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Other | | 0.1407 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14540 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14540 -313.02452 -313.02452 -9.8780798e-05 -0.00065724967 0.00059642175 -0.00023551448 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 14540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14540 -313.02452 -313.02452 -9.8780798e-05 -0.00065724967 0.00059642175 -0.00023551448 -313.02452 0 14563 -313.02452 -313.02452 6.3588743e-06 -0.00056210342 0.00068271463 -0.00010153459 -313.02452 0 Loop time of 0.396881 on 1 procs for 23 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 = -313.024515662 -313.024515662 -313.024515662 Force two-norm initial, final = 2.72938e-06 1.08471e-06 Force max component initial, final = 1.02788e-06 8.28471e-07 Final line search alpha, max atom move = 1 8.28471e-07 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33079 | 0.33079 | 0.33079 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021556 | 0.021556 | 0.021556 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.01 Other | | 0.04448 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14563 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14563 -313.02452 -313.02452 -9.378808e-05 -0.0012098679 0.0012731194 -0.00034461574 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 14563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14563 -313.02452 -313.02452 -9.378808e-05 -0.0012098679 0.0012731194 -0.00034461574 -313.02452 0 14600 -313.02452 -313.02452 0.00092433059 0.00082155785 0.00085207061 0.0010993633 -313.02452 0 14700 -313.02452 -313.02452 1.8789737e-08 9.64084e-08 -7.2374567e-08 3.2335377e-08 -313.02452 0 14711 -313.02452 -313.02452 -4.470582e-08 5.8279689e-09 -1.3341064e-07 -6.534783e-09 -313.02452 0 Loop time of 2.46747 on 1 procs for 148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515636 -313.024515636 -313.024515636 Force two-norm initial, final = 3.30749e-06 1.72408e-10 Force max component initial, final = 1.54492e-06 1.61893e-10 Final line search alpha, max atom move = 1 1.61893e-10 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2565 | 2.2565 | 2.2565 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085112 | 0.085112 | 0.085112 | 0.0 | 3.45 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Other | | 0.1255 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14711 -313.02452 -313.02452 -0.00010149914 -0.0006382763 0.00058431091 -0.00025053203 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 14711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14711 -313.02452 -313.02452 -0.00010149914 -0.0006382763 0.00058431091 -0.00025053203 -313.02452 0 14800 -313.02452 -313.02452 5.0490427e-08 -1.4248115e-07 -3.3113836e-08 3.2706627e-07 -313.02452 0 14900 -313.02452 -313.02452 -3.0139075e-09 -7.6468361e-09 -3.1616623e-09 1.766776e-09 -313.02452 0 15000 -313.02452 -313.02452 5.7902623e-10 3.1793967e-09 8.1855794e-10 -2.2608759e-09 -313.02452 0 Loop time of 4.78214 on 1 procs for 289 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451561 -313.02451561 -313.02451561 Force two-norm initial, final = 2.7199e-06 5.51158e-12 Force max component initial, final = 1.02591e-06 3.85818e-12 Final line search alpha, max atom move = 1 3.85818e-12 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4359 | 4.4359 | 4.4359 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10838 | 0.10838 | 0.10838 | 0.0 | 2.27 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.01 Other | | 0.2372 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15000 -313.02452 -313.02452 -0.00010276092 -0.00062879652 0.00057848518 -0.00025797142 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 15000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15000 -313.02452 -313.02452 -0.00010276092 -0.00062879652 0.00057848518 -0.00025797142 -313.02452 0 15064 -313.02452 -313.02452 -4.5326106e-08 4.2990765e-07 -6.8646268e-07 1.2057671e-07 -313.02452 0 Loop time of 1.05838 on 1 procs for 64 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 = -313.024515586 -313.024515586 -313.024515586 Force two-norm initial, final = 2.71537e-06 2.85238e-08 Force max component initial, final = 1.02492e-06 9.27556e-09 Final line search alpha, max atom move = 1 9.27556e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96732 | 0.96732 | 0.96732 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044049 | 0.044049 | 0.044049 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Other | | 0.04686 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15064 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15064 -313.02452 -313.02452 -0.00010411433 -0.00061888761 0.00057183736 -0.00026529274 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 15064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15064 -313.02452 -313.02452 -0.00010411433 -0.00061888761 0.00057183736 -0.00026529274 -313.02452 0 15100 -313.02452 -313.02452 4.7533132e-05 4.7972008e-05 4.6880607e-05 4.774678e-05 -313.02452 0 15134 -313.02452 -313.02452 -2.3641975e-06 3.1272108e-08 -6.3675979e-06 -7.5626661e-07 -313.02452 0 Loop time of 1.15683 on 1 procs for 70 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515563 -313.024515563 -313.024515563 Force two-norm initial, final = 2.71044e-06 1.39616e-08 Force max component initial, final = 1.02418e-06 7.72705e-09 Final line search alpha, max atom move = 1 7.72705e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035343 | 0.0035343 | 0.0035343 | 0.0 | 0.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Other | | 0.08436 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15134 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15134 -313.02452 -313.02452 -0.00010774031 -0.00060980386 0.00056019641 -0.00027361347 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 15134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15134 -313.02452 -313.02452 -0.00010774031 -0.00060980386 0.00056019641 -0.00027361347 -313.02452 0 15200 -313.02452 -313.02452 3.3878754e-06 1.1282726e-05 3.608069e-05 -3.719979e-05 -313.02452 0 15300 -313.02452 -313.02452 1.2444587e-09 1.911671e-09 1.3438715e-09 4.7783367e-10 -313.02452 0 15309 -313.02452 -313.02452 -3.4913779e-09 -2.5518823e-09 -1.0806072e-09 -6.8416443e-09 -313.02452 0 Loop time of 2.89727 on 1 procs for 175 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 = -313.02451554 -313.02451554 -313.02451554 Force two-norm initial, final = 2.70161e-06 1.27026e-11 Force max component initial, final = 1.02193e-06 8.30231e-12 Final line search alpha, max atom move = 1 8.30231e-12 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7372 | 2.7372 | 2.7372 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029392 | 0.029392 | 0.029392 | 0.0 | 1.01 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Other | | 0.1303 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15309 -313.02452 -313.02452 -0.0001066869 -0.00060035536 0.00056060283 -0.00028030817 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 15309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15309 -313.02452 -313.02452 -0.0001066869 -0.00060035536 0.00056060283 -0.00028030817 -313.02452 0 15400 -313.02452 -313.02452 -4.5239361e-07 -3.5985553e-07 -4.9369678e-07 -5.0362851e-07 -313.02452 0 15478 -313.02452 -313.02452 -2.2323758e-09 7.4909406e-10 -7.27704e-09 -1.6918153e-10 -313.02452 0 Loop time of 2.77895 on 1 procs for 169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451552 -313.02451552 -313.02451552 Force two-norm initial, final = 2.70221e-06 1.6952e-11 Force max component initial, final = 1.02196e-06 8.83066e-12 Final line search alpha, max atom move = 1 8.83066e-12 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5354 | 2.5354 | 2.5354 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15957 | 0.15957 | 0.15957 | 0.0 | 5.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Other | | 0.08362 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15478 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15478 -313.02452 -313.02452 -13.456078 -36.570877 0.00055463648 -3.7979099 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 15478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15478 -313.02452 -313.02452 -13.456078 -36.570877 0.00055463648 -3.7979099 -313.02452 0 15500 -313.02452 -313.02452 -0.25119351 -0.49893963 0.090390611 -0.34503153 -313.02452 0 15600 -313.02452 -313.02452 -0.049224009 0.1569263 -0.18810447 -0.11649387 -313.02452 0 15700 -313.02452 -313.02452 -0.013959448 -0.15340533 0.047670003 0.063856979 -313.02452 0 15800 -313.02452 -313.02452 -0.013155042 -0.031777946 -0.06945001 0.061762829 -313.02452 0 15900 -313.02452 -313.02452 0.0023642908 -0.0012373923 0.0053494754 0.0029807893 -313.02452 0 15932 -313.02452 -313.02452 4.5907459e-05 -4.4820293e-05 -2.8970023e-05 0.00021151269 -313.02452 0 Loop time of 7.46544 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515531 -313.024516421 -313.024516421 Force two-norm initial, final = 0.0446589 9.89984e-07 Force max component initial, final = 0.0443786 2.56665e-07 Final line search alpha, max atom move = 1 2.56665e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.995 | 6.995 | 6.995 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 1.62 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.01 Other | | 0.3484 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15932 -313.02452 -313.02452 0.00031403456 0.00081422553 -0.00030477096 0.0004326491 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 15932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15932 -313.02452 -313.02452 0.00031403456 0.00081422553 -0.00030477096 0.0004326491 -313.02452 0 15942 -313.02452 -313.02452 4.1244199e-06 4.1179695e-06 5.4086456e-06 2.8466448e-06 -313.02452 0 Loop time of 0.164129 on 1 procs for 10 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516334 -313.024516334 -313.024516334 Force two-norm initial, final = 2.10389e-06 4.69961e-07 Force max component initial, final = 9.88042e-07 1.64987e-07 Final line search alpha, max atom move = 1 1.64987e-07 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16194 | 0.16194 | 0.16194 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Other | | 0.001622 | | | 0.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15942 -313.02452 -313.02452 0.00027192142 0.00086552696 -0.00027188288 0.00022212017 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 15942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15942 -313.02452 -313.02452 0.00027192142 0.00086552696 -0.00027188288 0.00022212017 -313.02452 0 16000 -313.02452 -313.02452 5.4972591e-07 5.8824374e-06 -5.9863891e-06 1.7531295e-06 -313.02452 0 16100 -313.02452 -313.02452 1.410874e-09 -8.5262939e-09 1.6571863e-08 -3.8129466e-09 -313.02452 0 16178 -313.02452 -313.02452 -1.1187444e-09 -2.5735677e-09 -3.117537e-10 -4.7091173e-10 -313.02452 0 Loop time of 3.86413 on 1 procs for 236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516247 -313.024516247 -313.024516247 Force two-norm initial, final = 1.76938e-06 4.46654e-12 Force max component initial, final = 1.05029e-06 3.12296e-12 Final line search alpha, max atom move = 1 3.12296e-12 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5286 | 3.5286 | 3.5286 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093673 | 0.093673 | 0.093673 | 0.0 | 2.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.01 Other | | 0.2413 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16178 -313.02452 -313.02452 0.00026746571 0.0008637696 -0.00027878275 0.00021741027 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 16178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16178 -313.02452 -313.02452 0.00026746571 0.0008637696 -0.00027878275 0.00021741027 -313.02452 0 16200 -313.02452 -313.02452 0.00021758088 0.00021508318 0.0002379448 0.00019971468 -313.02452 0 16243 -313.02452 -313.02452 1.0544557e-08 6.3622528e-07 -5.8663347e-07 -1.7958135e-08 -313.02452 0 Loop time of 1.0805 on 1 procs for 65 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.024516161 -313.024516161 -313.024516161 Force two-norm initial, final = 1.69892e-06 6.59566e-09 Force max component initial, final = 1.04816e-06 2.00392e-09 Final line search alpha, max atom move = 0.5 1.00196e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98954 | 0.98954 | 0.98954 | 0.0 | 91.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044034 | 0.044034 | 0.044034 | 0.0 | 4.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Other | | 0.04672 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16243 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16243 -313.02452 -313.02452 0.00026714724 0.00086677154 -0.00028085971 0.00021552989 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 16243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16243 -313.02452 -313.02452 0.00026714724 0.00086677154 -0.00028085971 0.00021552989 -313.02452 0 16300 -313.02452 -313.02452 7.4443593e-08 -6.129003e-08 7.9211151e-08 2.0540966e-07 -313.02452 0 16387 -313.02452 -313.02452 -1.1249555e-08 -9.4010336e-09 -1.1390098e-08 -1.2957534e-08 -313.02452 0 Loop time of 2.36687 on 1 procs for 144 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 = -313.024516074 -313.024516074 -313.024516074 Force two-norm initial, final = 1.70153e-06 3.72935e-11 Force max component initial, final = 1.0518e-06 1.57236e-11 Final line search alpha, max atom move = 1 1.57236e-11 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2266 | 2.2266 | 2.2266 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027755 | 0.027755 | 0.027755 | 0.0 | 1.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Other | | 0.1122 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16387 -313.02452 -313.02452 0.00026679546 0.00086848905 -0.00028177488 0.00021367222 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 16387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16387 -313.02452 -313.02452 0.00026679546 0.00086848905 -0.00028177488 0.00021367222 -313.02452 0 16400 -313.02452 -313.02452 -2.7635838e-06 0.00013458258 0.00037677871 -0.00051965205 -313.02452 0 16500 -313.02452 -313.02452 6.1212645e-09 -2.9215562e-08 1.938362e-08 2.8195735e-08 -313.02452 0 16600 -313.02452 -313.02452 2.5335992e-09 -8.7247996e-09 -8.5822887e-09 2.4907886e-08 -313.02452 0 16613 -313.02452 -313.02452 -7.9856674e-09 -4.4040904e-11 -1.8785599e-08 -5.1273626e-09 -313.02452 0 Loop time of 3.73686 on 1 procs for 226 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 = -313.024515988 -313.024515988 -313.024515988 Force two-norm initial, final = 1.70265e-06 2.79831e-11 Force max component initial, final = 1.05389e-06 2.27958e-11 Final line search alpha, max atom move = 1 2.27958e-11 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4326 | 3.4326 | 3.4326 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068605 | 0.068605 | 0.068605 | 0.0 | 1.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.01 Other | | 0.235 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16613 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16613 -313.02452 -313.02452 0.00026646856 0.00087086134 -0.00028327313 0.00021181747 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 16613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16613 -313.02452 -313.02452 0.00026646856 0.00087086134 -0.00028327313 0.00021181747 -313.02452 0 16700 -313.02452 -313.02452 1.1075168e-08 4.2123554e-08 -6.3017532e-08 5.4119482e-08 -313.02452 0 16800 -313.02452 -313.02452 -3.6852546e-09 -5.146302e-09 -5.7779836e-09 -1.3147834e-10 -313.02452 0 16812 -313.02452 -313.02452 -1.8551822e-09 -1.6800241e-09 -1.872059e-09 -2.0134634e-09 -313.02452 0 Loop time of 3.29784 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515902 -313.024515902 -313.024515902 Force two-norm initial, final = 1.70453e-06 6.46726e-12 Force max component initial, final = 1.05677e-06 2.44329e-12 Final line search alpha, max atom move = 1 2.44329e-12 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1459 | 3.1459 | 3.1459 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046794 | 0.046794 | 0.046794 | 0.0 | 1.42 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.01 Other | | 0.1046 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16812 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16812 -313.02452 -313.02452 0.00026614451 0.00087322277 -0.00028474695 0.00020995772 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 16812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16812 -313.02452 -313.02452 0.00026614451 0.00087322277 -0.00028474695 0.00020995772 -313.02452 0 16900 -313.02452 -313.02452 -1.0348263e-09 5.3467355e-09 -4.5504278e-09 -3.9007864e-09 -313.02452 0 16938 -313.02452 -313.02452 -1.155919e-09 -6.3811184e-09 2.1842415e-09 7.291198e-10 -313.02452 0 Loop time of 2.09376 on 1 procs for 126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515817 -313.024515817 -313.024515817 Force two-norm initial, final = 1.70641e-06 3.09891e-11 Force max component initial, final = 1.05963e-06 7.74332e-12 Final line search alpha, max atom move = 1 7.74332e-12 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9854 | 1.9854 | 1.9854 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064969 | 0.0064969 | 0.0064969 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Other | | 0.1015 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16938 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16938 -313.02452 -313.02452 0.00026581515 0.00087558129 -0.00028623344 0.00020809761 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 16938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16938 -313.02452 -313.02452 0.00026581515 0.00087558129 -0.00028623344 0.00020809761 -313.02452 0 17000 -313.02452 -313.02452 4.4033618e-06 1.8289619e-05 1.6375064e-05 -2.1454598e-05 -313.02452 0 17100 -313.02452 -313.02452 6.9086627e-09 1.4795835e-08 4.9956359e-09 9.3451738e-10 -313.02452 0 17132 -313.02452 -313.02452 2.3092101e-09 1.1702156e-08 -3.7874234e-09 -9.87102e-10 -313.02452 0 Loop time of 3.20655 on 1 procs for 194 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 = -313.024515731 -313.024515731 -313.024515731 Force two-norm initial, final = 1.70831e-06 1.57862e-11 Force max component initial, final = 1.0625e-06 1.42003e-11 Final line search alpha, max atom move = 1 1.42003e-11 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9129 | 2.9129 | 2.9129 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030372 | 0.030372 | 0.030372 | 0.0 | 0.95 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.01 Other | | 0.2627 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17132 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17132 -313.02452 -313.02452 0.00026548857 0.00087796245 -0.00028772987 0.00020623313 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17132 -313.02452 -313.02452 0.00026548857 0.00087796245 -0.00028772987 0.00020623313 -313.02452 0 17200 -313.02452 -313.02452 -4.1097291e-05 -3.6400923e-05 -3.582861e-05 -5.1062339e-05 -313.02452 0 17300 -313.02452 -313.02452 1.4446596e-09 1.7712259e-09 -5.1520574e-09 7.7148102e-09 -313.02452 0 17361 -313.02452 -313.02452 7.8331135e-09 2.6206872e-09 7.6226995e-09 1.3255954e-08 -313.02452 0 Loop time of 3.76489 on 1 procs for 229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515647 -313.024515647 -313.024515647 Force two-norm initial, final = 1.71022e-06 1.98292e-11 Force max component initial, final = 1.06538e-06 1.60858e-11 Final line search alpha, max atom move = 1 1.60858e-11 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.574 | 3.574 | 3.574 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 0.31 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.01 Other | | 0.1788 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17361 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17361 -313.02452 -313.02452 0.00026516393 0.00088031625 -0.00028920915 0.0002043847 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17361 -313.02452 -313.02452 0.00026516393 0.00088031625 -0.00028920915 0.0002043847 -313.02452 0 17400 -313.02452 -313.02452 2.2665252e-05 7.02086e-06 3.9538502e-05 2.1436394e-05 -313.02452 0 17426 -313.02452 -313.02452 2.7751737e-08 3.814621e-08 1.7820044e-08 2.7288958e-08 -313.02452 0 Loop time of 1.0806 on 1 procs for 65 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.024515562 -313.024515562 -313.024515562 Force two-norm initial, final = 1.71212e-06 6.47749e-09 Force max component initial, final = 1.06824e-06 1.9645e-09 Final line search alpha, max atom move = 0.5 9.82252e-10 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97301 | 0.97301 | 0.97301 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019648 | 0.019648 | 0.019648 | 0.0 | 1.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Other | | 0.08777 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17426 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17426 -313.02452 -313.02452 0.0002648537 0.00088271499 -0.00029068991 0.00020253603 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17426 -313.02452 -313.02452 0.0002648537 0.00088271499 -0.00029068991 0.00020253603 -313.02452 0 17468 -313.02452 -313.02452 5.1534695e-06 8.9643917e-06 9.1928228e-06 -2.6968061e-06 -313.02452 0 Loop time of 0.706566 on 1 procs for 42 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515478 -313.024515478 -313.024515478 Force two-norm initial, final = 1.71418e-06 7.80549e-08 Force max component initial, final = 1.07115e-06 1.88859e-08 Final line search alpha, max atom move = 1 1.88859e-08 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64058 | 0.64058 | 0.64058 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002166 | 0.002166 | 0.002166 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Other | | 0.06374 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17468 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17468 -313.02452 -313.02452 0.00026964936 0.00089400413 -0.00028300514 0.00019794908 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17468 -313.02452 -313.02452 0.00026964936 0.00089400413 -0.00028300514 0.00019794908 -313.02452 0 17500 -313.02452 -313.02452 1.1673203e-05 -0.00016009523 0.00020259979 -7.4849425e-06 -313.02452 0 17513 -313.02452 -313.02452 -3.4921736e-05 -5.3175484e-05 -1.5203951e-05 -3.6385773e-05 -313.02452 0 Loop time of 0.7488 on 1 procs for 45 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515393 -313.024515393 -313.024515393 Force two-norm initial, final = 1.72191e-06 1.20295e-07 Force max component initial, final = 1.08485e-06 6.45271e-08 Final line search alpha, max atom move = 1 6.45271e-08 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67799 | 0.67799 | 0.67799 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023396 | 0.0023396 | 0.0023396 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.020434 | 0.020434 | 0.020434 | 0.0 | 2.73 Other | | 0.048 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17513 -313.02452 -313.02452 0.00022924408 0.00083422742 -0.00030889266 0.0001623975 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17513 -313.02452 -313.02452 0.00022924408 0.00083422742 -0.00030889266 0.0001623975 -313.02452 0 17538 -313.02452 -313.02452 -0.00011738059 -0.00019630226 -0.00018106435 2.5224829e-05 -313.02452 0 Loop time of 0.422187 on 1 procs for 25 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 = -313.02451531 -313.02451531 -313.02451531 Force two-norm initial, final = 1.67856e-06 3.33097e-07 Force max component initial, final = 1.01231e-06 2.38208e-07 Final line search alpha, max atom move = 1 2.38208e-07 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39648 | 0.39648 | 0.39648 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.01 Other | | 0.02433 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17538 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17538 -313.02452 -313.02452 0.0001464551 0.00069346353 -0.00047624363 0.00022214541 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17538 -313.02452 -313.02452 0.0001464551 0.00069346353 -0.00047624363 0.00022214541 -313.02452 0 17600 -313.02452 -313.02452 4.3020089e-06 -8.9044293e-06 2.0743514e-05 1.0669422e-06 -313.02452 0 17618 -313.02452 -313.02452 -3.3399446e-08 -3.0162944e-08 -1.4035018e-08 -5.6000376e-08 -313.02452 0 Loop time of 1.33806 on 1 procs for 80 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515226 -313.024515226 -313.024515226 Force two-norm initial, final = 1.65132e-06 9.65319e-11 Force max component initial, final = 8.415e-07 6.7955e-11 Final line search alpha, max atom move = 1 6.7955e-11 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.321 | 1.321 | 1.321 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042093 | 0.0042093 | 0.0042093 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Other | | 0.01268 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17618 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17618 -313.02452 -313.02452 0.00026347205 0.00089209884 -0.00029668423 0.00019500154 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17618 -313.02452 -313.02452 0.00026347205 0.00089209884 -0.00029668423 0.00019500154 -313.02452 0 17620 -313.02452 -313.02452 0.0009460302 -0.00057867175 0.0023457722 0.0010709901 -313.02452 0 Loop time of 0.0479431 on 1 procs for 2 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 = -313.024515143 -313.024515143 -313.024515143 Force two-norm initial, final = 1.72176e-06 3.41244e-06 Force max component initial, final = 1.08254e-06 2.84653e-06 Final line search alpha, max atom move = 1 2.84653e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047445 | 0.047445 | 0.047445 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.01 Other | | 0.0003664 | | | 0.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17620 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17620 -313.02452 -313.02452 0.0012092059 0.00031581932 0.0020476123 0.001264186 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17620 -313.02452 -313.02452 0.0012092059 0.00031581932 0.0020476123 0.001264186 -313.02452 0 17700 -313.02452 -313.02452 -3.5122408e-08 -5.3789388e-07 -2.7994563e-08 4.6052122e-07 -313.02452 0 17800 -313.02452 -313.02452 -2.4869579e-09 -6.9865399e-09 -5.1409254e-09 4.6665917e-09 -313.02452 0 17895 -313.02452 -313.02452 5.7049629e-09 2.2713139e-08 1.3462085e-09 -6.9444585e-09 -313.02452 0 Loop time of 4.53716 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451506 -313.02451506 -313.02451506 Force two-norm initial, final = 3.8205e-06 2.91277e-11 Force max component initial, final = 2.48472e-06 2.75618e-11 Final line search alpha, max atom move = 1 2.75618e-11 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2465 | 4.2465 | 4.2465 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087369 | 0.087369 | 0.087369 | 0.0 | 1.93 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.01 Other | | 0.2026 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17895 -313.02451 -313.02451 0.00026285111 0.00089687799 -0.00029965006 0.0001913254 -313.02451 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17895 -313.02451 -313.02451 0.00026285111 0.00089687799 -0.00029965006 0.0001913254 -313.02451 0 17900 -313.02451 -313.02451 -2.0561256e-05 -3.1153618e-05 -1.2318003e-05 -1.8212145e-05 -313.02451 0 17963 -313.02451 -313.02451 5.9112222e-08 -1.1746023e-08 -1.0629081e-07 2.953735e-07 -313.02451 0 Loop time of 1.12958 on 1 procs for 68 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.024514977 -313.024514977 -313.024514977 Force two-norm initial, final = 1.72572e-06 6.43753e-09 Force max component initial, final = 1.08834e-06 1.90776e-09 Final line search alpha, max atom move = 0.5 9.53878e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034738 | 0.0034738 | 0.0034738 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Other | | 0.05137 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17963 -313.02451 -313.02451 0.00026257432 0.00089920656 -0.0003012485 0.00018976491 -313.02451 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 17963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17963 -313.02451 -313.02451 0.00026257432 0.00089920656 -0.0003012485 0.00018976491 -313.02451 0 18000 -313.02451 -313.02451 -1.1778889e-07 7.2394224e-06 -8.17422e-06 5.8143093e-07 -313.02451 0 18100 -313.02451 -313.02451 -6.0739288e-08 -2.4375506e-08 -5.4402871e-08 -1.0343949e-07 -313.02451 0 18115 -313.02451 -313.02451 6.2282312e-09 7.8783648e-09 7.8938883e-09 2.9124407e-09 -313.02451 0 Loop time of 2.51428 on 1 procs for 152 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 = -313.024514895 -313.024514895 -313.024514895 Force two-norm initial, final = 1.72781e-06 2.01206e-11 Force max component initial, final = 1.09116e-06 9.57903e-12 Final line search alpha, max atom move = 1 9.57903e-12 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3437 | 2.3437 | 2.3437 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028088 | 0.028088 | 0.028088 | 0.0 | 1.12 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Other | | 0.1421 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18115 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18115 -313.02451 -313.02451 13.456334 36.572285 -0.00030262476 3.7970209 -313.02451 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 18115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18115 -313.02451 -313.02451 13.456334 36.572285 -0.00030262476 3.7970209 -313.02451 0 18200 -313.02452 -313.02452 -0.023081114 -0.10721267 0.023403611 0.01456572 -313.02452 0 18300 -313.02452 -313.02452 -0.083176907 -0.074898818 -0.15608699 -0.018544909 -313.02452 0 18400 -313.02452 -313.02452 0.12080958 0.17846105 0.16566984 0.01829786 -313.02452 0 18500 -313.02452 -313.02452 -3.6451203e-05 -0.00019501627 -0.0013807793 0.001466442 -313.02452 0 18600 -313.02452 -313.02452 -7.9297746e-05 -3.0409957e-05 -1.7575057e-05 -0.00018990822 -313.02452 0 18647 -313.02452 -313.02452 -1.2232702e-05 -2.0094467e-05 -5.5633475e-07 -1.6047304e-05 -313.02452 0 Loop time of 8.74062 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024514844 -313.024515734 -313.024515734 Force two-norm initial, final = 0.0446596 3.22399e-08 Force max component initial, final = 0.0443795 2.43838e-08 Final line search alpha, max atom move = 1 2.43838e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0083 | 8.0083 | 8.0083 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17004 | 0.17004 | 0.17004 | 0.0 | 1.95 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.25 Other | | 0.5407 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18647 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18647 -313.02452 -313.02452 -3.6329933e-05 -0.00018885115 0.00015132869 -7.1467339e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 18647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18647 -313.02452 -313.02452 -3.6329933e-05 -0.00018885115 0.00015132869 -7.1467339e-05 -313.02452 0 18700 -313.02452 -313.02452 1.1152452e-05 -2.7740676e-05 -2.0806268e-05 8.2004298e-05 -313.02452 0 18761 -313.02452 -313.02452 -5.6163949e-09 -6.3573985e-09 -5.5305925e-09 -4.9611938e-09 -313.02452 0 Loop time of 1.88294 on 1 procs for 114 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 = -313.024515727 -313.024515727 -313.024515727 Force two-norm initial, final = 6.94325e-07 1.46959e-11 Force max component initial, final = 2.5842e-07 7.71468e-12 Final line search alpha, max atom move = 1 7.71468e-12 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7001 | 1.7001 | 1.7001 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046438 | 0.046438 | 0.046438 | 0.0 | 2.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Other | | 0.1361 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18761 -313.02452 -313.02452 -2.4184496e-05 -0.0001681704 0.00015150702 -5.589011e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 18761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18761 -313.02452 -313.02452 -2.4184496e-05 -0.0001681704 0.00015150702 -5.589011e-05 -313.02452 0 18800 -313.02452 -313.02452 9.6915341e-05 4.0741612e-05 0.00015712152 9.2882889e-05 -313.02452 0 18900 -313.02452 -313.02452 4.0333762e-10 1.0805079e-08 5.3434347e-09 -1.4938501e-08 -313.02452 0 18977 -313.02452 -313.02452 -1.2176157e-09 -5.311414e-09 -2.9162899e-10 1.950196e-09 -313.02452 0 Loop time of 3.55662 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515719 -313.024515719 -313.024515719 Force two-norm initial, final = 6.84327e-07 8.70068e-12 Force max component initial, final = 2.57372e-07 6.44538e-12 Final line search alpha, max atom move = 1 6.44538e-12 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3154 | 3.3154 | 3.3154 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092564 | 0.092564 | 0.092564 | 0.0 | 2.60 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.016729 | 0.016729 | 0.016729 | 0.0 | 0.47 Other | | 0.1319 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18977 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18977 -313.02452 -313.02452 -2.4261796e-05 -0.00016757681 0.00015113974 -5.6348323e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 18977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18977 -313.02452 -313.02452 -2.4261796e-05 -0.00016757681 0.00015113974 -5.6348323e-05 -313.02452 0 19000 -313.02452 -313.02452 4.1730342e-09 1.0149194e-06 -7.6889454e-07 -2.3350578e-07 -313.02452 0 19100 -313.02452 -313.02452 9.4360355e-09 3.2802665e-08 3.2973686e-08 -3.7468245e-08 -313.02452 0 19127 -313.02452 -313.02452 4.8407286e-09 7.6542572e-09 8.3668876e-09 -1.498959e-09 -313.02452 0 Loop time of 2.45948 on 1 procs for 150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515712 -313.024515712 -313.024515712 Force two-norm initial, final = 6.84019e-07 2.31651e-11 Force max component initial, final = 2.57311e-07 1.01532e-11 Final line search alpha, max atom move = 1 1.01532e-11 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2409 | 2.2409 | 2.2409 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027975 | 0.027975 | 0.027975 | 0.0 | 1.14 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Other | | 0.1902 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19127 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19127 -313.02452 -313.02452 -2.4337451e-05 -0.00016697116 0.00015077586 -5.6817049e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19127 -313.02452 -313.02452 -2.4337451e-05 -0.00016697116 0.00015077586 -5.6817049e-05 -313.02452 0 19200 -313.02452 -313.02452 1.9642166e-07 3.5977516e-07 3.286342e-07 -9.9144394e-08 -313.02452 0 19212 -313.02452 -313.02452 -1.4936699e-10 7.2274183e-09 -8.799302e-09 1.1237828e-09 -313.02452 0 Loop time of 1.40792 on 1 procs for 85 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 = -313.024515705 -313.024515705 -313.024515705 Force two-norm initial, final = 6.83706e-07 2.62097e-11 Force max component initial, final = 2.57249e-07 1.06779e-11 Final line search alpha, max atom move = 1 1.06779e-11 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024746 | 0.024746 | 0.024746 | 0.0 | 1.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Other | | 0.0906 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19212 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19212 -313.02452 -313.02452 -2.4424121e-05 -0.0001663789 0.00015038621 -5.7279674e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19212 -313.02452 -313.02452 -2.4424121e-05 -0.0001663789 0.00015038621 -5.7279674e-05 -313.02452 0 19246 -313.02452 -313.02452 7.7342245e-06 2.2570265e-06 1.3494176e-05 7.4514712e-06 -313.02452 0 Loop time of 0.580601 on 1 procs for 34 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515697 -313.024515697 -313.024515697 Force two-norm initial, final = 6.83398e-07 3.31353e-08 Force max component initial, final = 2.57189e-07 1.63751e-08 Final line search alpha, max atom move = 1 1.63751e-08 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49202 | 0.49202 | 0.49202 | 0.0 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Other | | 0.0664 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19246 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19246 -313.02452 -313.02452 -1.6771434e-05 -0.0001635365 0.00016351689 -5.0294691e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19246 -313.02452 -313.02452 -1.6771434e-05 -0.0001635365 0.00016351689 -5.0294691e-05 -313.02452 0 19300 -313.02452 -313.02452 2.1602059e-06 -2.4763644e-05 3.225875e-05 -1.0144888e-06 -313.02452 0 19375 -313.02452 -313.02452 3.4282718e-08 2.9771652e-08 3.6187242e-08 3.6889259e-08 -313.02452 0 Loop time of 2.11234 on 1 procs for 129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451569 -313.02451569 -313.02451569 Force two-norm initial, final = 6.86525e-07 7.8175e-11 Force max component initial, final = 2.57134e-07 4.4765e-11 Final line search alpha, max atom move = 1 4.4765e-11 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9063 | 1.9063 | 1.9063 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047359 | 0.047359 | 0.047359 | 0.0 | 2.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Other | | 0.1584 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19375 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19375 -313.02452 -313.02452 -2.455313e-05 -0.00016517107 0.00014968613 -5.8174456e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19375 -313.02452 -313.02452 -2.455313e-05 -0.00016517107 0.00014968613 -5.8174456e-05 -313.02452 0 19400 -313.02452 -313.02452 2.7692032e-05 2.5614563e-05 4.6379907e-05 1.1081624e-05 -313.02452 0 19466 -313.02452 -313.02452 -9.014017e-09 3.7171449e-08 -5.2907557e-08 -1.1305944e-08 -313.02452 0 Loop time of 1.48831 on 1 procs for 91 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 = -313.024515683 -313.024515683 -313.024515683 Force two-norm initial, final = 6.82786e-07 8.01279e-11 Force max component initial, final = 2.57063e-07 6.42031e-11 Final line search alpha, max atom move = 1 6.42031e-11 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3712 | 1.3712 | 1.3712 | 0.0 | 92.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045386 | 0.045386 | 0.045386 | 0.0 | 3.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Other | | 0.07155 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19466 -313.02452 -313.02452 -2.4678182e-05 -0.00016457105 0.00014922449 -5.8687987e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19466 -313.02452 -313.02452 -2.4678182e-05 -0.00016457105 0.00014922449 -5.8687987e-05 -313.02452 0 19485 -313.02452 -313.02452 1.8980687e-06 -4.1524436e-05 -0.00011198975 0.00015920839 -313.02452 0 Loop time of 0.307864 on 1 procs for 19 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515676 -313.024515676 -313.024515676 Force two-norm initial, final = 6.82463e-07 2.44125e-07 Force max component initial, final = 2.57002e-07 1.93199e-07 Final line search alpha, max atom move = 1 1.93199e-07 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30376 | 0.30376 | 0.30376 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.01 Other | | 0.003096 | | | 1.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19485 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19485 -313.02452 -313.02452 -2.2852733e-05 -0.00020553998 3.6915229e-05 0.00010006655 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19485 -313.02452 -313.02452 -2.2852733e-05 -0.00020553998 3.6915229e-05 0.00010006655 -313.02452 0 19500 -313.02452 -313.02452 4.7223686e-07 1.2545586e-05 -8.0511856e-06 -3.0776901e-06 -313.02452 0 19600 -313.02452 -313.02452 -1.5488007e-07 -8.5424709e-08 -1.2304931e-07 -2.5616619e-07 -313.02452 0 19700 -313.02452 -313.02452 -1.5911907e-09 1.354915e-09 -6.6186189e-09 4.9013188e-10 -313.02452 0 19737 -313.02452 -313.02452 -2.5567272e-10 -3.4834407e-09 9.1964543e-10 1.7967771e-09 -313.02452 0 Loop time of 4.1662 on 1 procs for 252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515669 -313.024515669 -313.024515669 Force two-norm initial, final = 6.84246e-07 5.37603e-12 Force max component initial, final = 2.56916e-07 4.22714e-12 Final line search alpha, max atom move = 1 4.22714e-12 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8355 | 3.8355 | 3.8355 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086285 | 0.086285 | 0.086285 | 0.0 | 2.07 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.01 Other | | 0.2438 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19737 -313.02452 -313.02452 -2.4832744e-05 -0.00016342639 0.00014853338 -5.9605221e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19737 -313.02452 -313.02452 -2.4832744e-05 -0.00016342639 0.00014853338 -5.9605221e-05 -313.02452 0 19738 -313.02452 -313.02452 0.00028996371 0.00087671894 -0.00049771785 0.00049089003 -313.02452 0 Loop time of 0.024564 on 1 procs for 1 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 = -313.024515662 -313.024515662 -313.024515662 Force two-norm initial, final = 6.81895e-07 1.48031e-06 Force max component initial, final = 2.56878e-07 1.06389e-06 Final line search alpha, max atom move = 1 1.06389e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024293 | 0.024293 | 0.024293 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.0001912 | | | 0.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19738 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19738 -313.02452 -313.02452 0.0002650495 0.00071388835 -0.00034955771 0.00043081786 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19738 -313.02452 -313.02452 0.0002650495 0.00071388835 -0.00034955771 0.00043081786 -313.02452 0 19800 -313.02452 -313.02452 -8.6445787e-07 -2.4983969e-05 2.3369535e-05 -9.7893926e-07 -313.02452 0 19804 -313.02452 -313.02452 1.8622731e-07 -5.3903219e-07 -5.2351672e-07 1.6212308e-06 -313.02452 0 Loop time of 1.10415 on 1 procs for 66 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.024515656 -313.024515656 -313.024515656 Force two-norm initial, final = 1.63011e-06 6.50887e-09 Force max component initial, final = 8.663e-07 1.96736e-09 Final line search alpha, max atom move = 0.5 9.83678e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033858 | 0.0033858 | 0.0033858 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Other | | 0.05121 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19804 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19804 -313.02452 -313.02452 -2.4809681e-05 -0.00016277665 0.00014726385 -5.8916241e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19804 -313.02452 -313.02452 -2.4809681e-05 -0.00016277665 0.00014726385 -5.8916241e-05 -313.02452 0 19900 -313.02452 -313.02452 1.1972722e-08 2.2001211e-08 -1.3502452e-08 2.7419408e-08 -313.02452 0 19959 -313.02452 -313.02452 1.1937193e-08 5.0163545e-09 4.5690991e-09 2.6226124e-08 -313.02452 0 Loop time of 2.5179 on 1 procs for 155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515649 -313.024515649 -313.024515649 Force two-norm initial, final = 6.8124e-07 3.29937e-11 Force max component initial, final = 2.58595e-07 3.18253e-11 Final line search alpha, max atom move = 1 3.18253e-11 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3142 | 2.3142 | 2.3142 | 0.0 | 91.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085313 | 0.085313 | 0.085313 | 0.0 | 3.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.82 Other | | 0.09764 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19959 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19959 -313.02452 -313.02452 -2.5065651e-05 -0.00016164001 0.00014741958 -6.0976523e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 19959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19959 -313.02452 -313.02452 -2.5065651e-05 -0.00016164001 0.00014741958 -6.0976523e-05 -313.02452 0 20000 -313.02452 -313.02452 -9.4089677e-06 9.8471317e-06 -0.00012367787 8.5603831e-05 -313.02452 0 20100 -313.02452 -313.02452 1.8854112e-09 2.0999942e-09 -4.9617413e-11 3.6058567e-09 -313.02452 0 20178 -313.02452 -313.02452 1.2549772e-09 1.5726164e-09 1.0270486e-09 1.1652666e-09 -313.02452 0 Loop time of 3.59052 on 1 procs for 219 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515642 -313.024515642 -313.024515642 Force two-norm initial, final = 6.81003e-07 3.0556e-12 Force max component initial, final = 2.56694e-07 1.90836e-12 Final line search alpha, max atom move = 1 1.90836e-12 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3736 | 3.3736 | 3.3736 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027457 | 0.027457 | 0.027457 | 0.0 | 0.76 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.01 Other | | 0.1889 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20178 -313.02452 -313.02452 -2.5158033e-05 -0.00016105065 0.00014704347 -6.1466913e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 20178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20178 -313.02452 -313.02452 -2.5158033e-05 -0.00016105065 0.00014704347 -6.1466913e-05 -313.02452 0 20200 -313.02452 -313.02452 -3.2859897e-06 -2.1623177e-05 1.5854329e-05 -4.0891211e-06 -313.02452 0 20300 -313.02452 -313.02452 -4.4773831e-09 3.9222668e-08 -3.3091345e-08 -1.9563472e-08 -313.02452 0 20400 -313.02452 -313.02452 -1.7103794e-09 -1.6451137e-09 -1.5822378e-09 -1.9037868e-09 -313.02452 0 20435 -313.02452 -313.02452 4.0411989e-09 9.2610585e-09 8.6615472e-09 -5.7990089e-09 -313.02452 0 Loop time of 4.22782 on 1 procs for 257 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515636 -313.024515636 -313.024515636 Force two-norm initial, final = 6.80712e-07 1.70097e-11 Force max component initial, final = 2.56631e-07 1.12383e-11 Final line search alpha, max atom move = 1 1.12383e-11 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8598 | 3.8598 | 3.8598 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070101 | 0.070101 | 0.070101 | 0.0 | 1.66 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.50 Other | | 0.2769 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20435 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20435 -313.02452 -313.02452 -2.5236922e-05 -0.00016045045 0.00014667872 -6.1939031e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 20435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20435 -313.02452 -313.02452 -2.5236922e-05 -0.00016045045 0.00014667872 -6.1939031e-05 -313.02452 0 20500 -313.02452 -313.02452 8.4374769e-09 -1.2709196e-08 -1.7017152e-08 5.5038779e-08 -313.02452 0 20512 -313.02452 -313.02452 -3.9384479e-08 3.3656749e-07 2.9013699e-07 -7.4485791e-07 -313.02452 0 Loop time of 1.29453 on 1 procs for 77 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 = -313.024515629 -313.024515629 -313.024515629 Force two-norm initial, final = 6.80421e-07 1.05544e-09 Force max component initial, final = 2.5657e-07 9.03882e-10 Final line search alpha, max atom move = 1 9.03882e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2006 | 1.2006 | 1.2006 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02435 | 0.02435 | 0.02435 | 0.0 | 1.88 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Other | | 0.06936 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20512 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20512 -313.02452 -313.02452 -2.5362106e-05 -0.00015953038 0.00014658737 -6.3143309e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 20512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20512 -313.02452 -313.02452 -2.5362106e-05 -0.00015953038 0.00014658737 -6.3143309e-05 -313.02452 0 20550 -313.02452 -313.02452 -1.3287079e-07 0.00014919388 -0.00015552014 5.9276511e-06 -313.02452 0 Loop time of 0.633877 on 1 procs for 38 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515623 -313.024515623 -313.024515623 Force two-norm initial, final = 6.80207e-07 2.626e-07 Force max component initial, final = 2.56513e-07 1.88723e-07 Final line search alpha, max atom move = 1 1.88723e-07 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58488 | 0.58488 | 0.58488 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Other | | 0.04696 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20550 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20550 -313.02452 -313.02452 -2.5537298e-05 -1.008058e-05 -9.5952364e-06 -5.6936076e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 20550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20550 -313.02452 -313.02452 -2.5537298e-05 -1.008058e-05 -9.5952364e-06 -5.6936076e-05 -313.02452 0 20600 -313.02452 -313.02452 9.4512225e-07 3.3093557e-06 -1.2656874e-06 7.9169848e-07 -313.02452 0 20700 -313.02452 -313.02452 -5.4077132e-09 9.0295922e-09 -1.7334246e-08 -7.9184857e-09 -313.02452 0 20731 -313.02452 -313.02452 -6.4962277e-10 -1.3660378e-09 -4.6180118e-10 -1.2102938e-10 -313.02452 0 Loop time of 3.00711 on 1 procs for 181 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515616 -313.024515616 -313.024515616 Force two-norm initial, final = 6.26737e-07 2.58785e-12 Force max component initial, final = 2.55918e-07 1.65768e-12 Final line search alpha, max atom move = 1 1.65768e-12 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7773 | 2.7773 | 2.7773 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 0.85 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.041166 | 0.041166 | 0.041166 | 0.0 | 1.37 Other | | 0.163 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20731 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20731 -313.02452 -313.02452 -2.5486767e-05 -0.0001586831 0.00014555208 -6.3329278e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 20731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20731 -313.02452 -313.02452 -2.5486767e-05 -0.0001586831 0.00014555208 -6.3329278e-05 -313.02452 0 20736 -313.02452 -313.02452 -8.3909232e-07 -1.6065117e-06 3.2351412e-07 -1.2342794e-06 -313.02452 0 Loop time of 0.0927181 on 1 procs for 5 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451561 -313.02451561 -313.02451561 Force two-norm initial, final = 6.79555e-07 1.33523e-07 Force max component initial, final = 2.56385e-07 5.18224e-08 Final line search alpha, max atom move = 1 5.18224e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091567 | 0.091567 | 0.091567 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Other | | 0.0008302 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20736 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20736 -313.02452 -313.02452 -2.6406833e-05 -0.00015969563 0.00014550362 -6.502849e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 20736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20736 -313.02452 -313.02452 -2.6406833e-05 -0.00015969563 0.00014550362 -6.502849e-05 -313.02452 0 20750 -313.02452 -313.02452 8.2936588e-07 -1.712527e-05 -9.6011172e-06 2.9214485e-05 -313.02452 0 Loop time of 0.231354 on 1 procs for 14 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 = -313.024515604 -313.024515604 -313.024515604 Force two-norm initial, final = 6.93093e-07 1.04008e-07 Force max component initial, final = 2.55849e-07 3.54517e-08 Final line search alpha, max atom move = 1 3.54517e-08 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22841 | 0.22841 | 0.22841 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Other | | 0.002233 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20750 -313.02452 -313.02452 -2.4820157e-05 -0.0001746218 0.00013520621 -3.5044874e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 20750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20750 -313.02452 -313.02452 -2.4820157e-05 -0.0001746218 0.00013520621 -3.5044874e-05 -313.02452 0 20800 -313.02452 -313.02452 -7.2049013e-08 -1.3952893e-05 1.0118037e-05 3.6187094e-06 -313.02452 0 20889 -313.02452 -313.02452 -2.2361965e-08 -3.6817817e-08 2.9675333e-08 -5.9943409e-08 -313.02452 0 Loop time of 2.25923 on 1 procs for 139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515598 -313.024515598 -313.024515598 Force two-norm initial, final = 6.85317e-07 9.36157e-11 Force max component initial, final = 2.56075e-07 7.27411e-11 Final line search alpha, max atom move = 1 7.27411e-11 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1572 | 2.1572 | 2.1572 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027436 | 0.027436 | 0.027436 | 0.0 | 1.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Other | | 0.07428 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20889 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20889 -313.02452 -313.02452 -2.5753658e-05 -0.00015694061 0.00014446447 -6.4784837e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 20889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20889 -313.02452 -313.02452 -2.5753658e-05 -0.00015694061 0.00014446447 -6.4784837e-05 -313.02452 0 20900 -313.02452 -313.02452 0.00019257202 0.00019371633 0.00019132786 0.00019267187 -313.02452 0 20977 -313.02452 -313.02452 2.4170353e-09 5.30693e-09 1.533878e-08 -1.3394604e-08 -313.02452 0 Loop time of 1.43711 on 1 procs for 88 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515592 -313.024515592 -313.024515592 Force two-norm initial, final = 6.78733e-07 3.41429e-11 Force max component initial, final = 2.562e-07 1.86135e-11 Final line search alpha, max atom move = 1 1.86135e-11 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3372 | 1.3372 | 1.3372 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 1.73 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Other | | 0.07487 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20977 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20977 -313.02452 -313.02452 -2.5810542e-05 -0.00015630592 0.0001440777 -6.5203401e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 20977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20977 -313.02452 -313.02452 -2.5810542e-05 -0.00015630592 0.0001440777 -6.5203401e-05 -313.02452 0 21000 -313.02452 -313.02452 3.781844e-10 2.6601329e-07 2.9067179e-07 -5.5555052e-07 -313.02452 0 21011 -313.02452 -313.02452 1.7067589e-05 1.8236659e-05 1.7826236e-05 1.5139872e-05 -313.02452 0 Loop time of 0.565409 on 1 procs for 34 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 = -313.024515586 -313.024515586 -313.024515586 Force two-norm initial, final = 6.78425e-07 4.51018e-08 Force max component initial, final = 2.56139e-07 2.21301e-08 Final line search alpha, max atom move = 1 2.21301e-08 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5378 | 0.5378 | 0.5378 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Other | | 0.02575 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21011 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21011 -313.02452 -313.02452 -8.8270112e-06 -0.00013748192 0.00016151617 -5.0515283e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 21011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21011 -313.02452 -313.02452 -8.8270112e-06 -0.00013748192 0.00016151617 -5.0515283e-05 -313.02452 0 21052 -313.02452 -313.02452 4.8110575e-06 -2.2080111e-05 2.3989985e-05 1.2523299e-05 -313.02452 0 Loop time of 0.6577 on 1 procs for 41 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 = -313.02451558 -313.02451558 -313.02451558 Force two-norm initial, final = 6.76876e-07 7.43992e-08 Force max component initial, final = 2.56069e-07 2.91117e-08 Final line search alpha, max atom move = 1 2.91117e-08 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6085 | 0.6085 | 0.6085 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020077 | 0.0020077 | 0.0020077 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Other | | 0.04712 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21052 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21052 -313.02452 -313.02452 -2.1165182e-05 -0.00017720592 0.00016730759 -5.3597215e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 21052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21052 -313.02452 -313.02452 -2.1165182e-05 -0.00017720592 0.00016730759 -5.3597215e-05 -313.02452 0 21100 -313.02452 -313.02452 -3.0624143e-08 3.3142313e-05 -3.5909651e-05 2.6754659e-06 -313.02452 0 21147 -313.02452 -313.02452 3.3124115e-09 -1.1409435e-09 1.2383605e-08 -1.3054269e-09 -313.02452 0 Loop time of 1.55753 on 1 procs for 95 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515574 -313.024515574 -313.024515574 Force two-norm initial, final = 6.95005e-07 2.22249e-11 Force max component initial, final = 2.5636e-07 1.50275e-11 Final line search alpha, max atom move = 1 1.50275e-11 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 1.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Other | | 0.09639 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21147 -313.02452 -313.02452 -2.6054724e-05 -0.00015453424 0.00014295718 -6.6587107e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 21147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21147 -313.02452 -313.02452 -2.6054724e-05 -0.00015453424 0.00014295718 -6.6587107e-05 -313.02452 0 21200 -313.02452 -313.02452 -1.1173442e-07 -8.3088085e-06 8.3573787e-06 -3.8377347e-07 -313.02452 0 21300 -313.02452 -313.02452 -1.4504814e-08 -1.2823837e-08 -5.333018e-08 2.2639576e-08 -313.02452 0 21306 -313.02452 -313.02452 -4.092306e-09 -5.6541461e-09 -2.5058316e-09 -4.1169405e-09 -313.02452 0 Loop time of 2.60349 on 1 procs for 159 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 = -313.024515568 -313.024515568 -313.024515568 Force two-norm initial, final = 6.77588e-07 1.25157e-11 Force max component initial, final = 2.55953e-07 6.86128e-12 Final line search alpha, max atom move = 1 6.86128e-12 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3908 | 2.3908 | 2.3908 | 0.0 | 91.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04467 | 0.04467 | 0.04467 | 0.0 | 1.72 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Other | | 0.1676 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21306 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21306 -313.02452 -313.02452 -2.614387e-05 -0.00015394617 0.0001425698 -6.7055242e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 21306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21306 -313.02452 -313.02452 -2.614387e-05 -0.00015394617 0.0001425698 -6.7055242e-05 -313.02452 0 21400 -313.02452 -313.02452 4.9170329e-11 4.0211133e-10 3.7955069e-09 -4.0501073e-09 -313.02452 0 21411 -313.02452 -313.02452 -5.2680946e-09 2.4855535e-08 -2.1138405e-08 -1.9521414e-08 -313.02452 0 Loop time of 1.71638 on 1 procs for 105 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 = -313.024515563 -313.024515563 -313.024515563 Force two-norm initial, final = 6.77312e-07 4.90649e-11 Force max component initial, final = 2.55892e-07 3.01621e-11 Final line search alpha, max atom move = 1 3.01621e-11 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5519 | 1.5519 | 1.5519 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066345 | 0.066345 | 0.066345 | 0.0 | 3.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Other | | 0.09791 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21411 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21411 -313.02452 -313.02452 -2.6226694e-05 -0.0001533231 0.00014217876 -6.7535736e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 21411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21411 -313.02452 -313.02452 -2.6226694e-05 -0.0001533231 0.00014217876 -6.7535736e-05 -313.02452 0 21500 -313.02452 -313.02452 -3.6632672e-10 1.0564528e-09 -1.903255e-09 -2.5217801e-10 -313.02452 0 21525 -313.02452 -313.02452 2.4204432e-08 2.4644365e-08 1.9547551e-08 2.8421381e-08 -313.02452 0 Loop time of 1.88558 on 1 procs for 114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515557 -313.024515557 -313.024515557 Force two-norm initial, final = 6.77023e-07 5.19498e-11 Force max component initial, final = 2.55831e-07 3.44892e-11 Final line search alpha, max atom move = 1 3.44892e-11 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8046 | 1.8046 | 1.8046 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058162 | 0.0058162 | 0.0058162 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Other | | 0.07491 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21525 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21525 -313.02452 -313.02452 -2.6278885e-05 -0.00015273066 0.000141847 -6.7952994e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 21525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21525 -313.02452 -313.02452 -2.6278885e-05 -0.00015273066 0.000141847 -6.7952994e-05 -313.02452 0 21600 -313.02452 -313.02452 -1.8144224e-09 5.5051346e-08 -5.7975732e-08 -2.5188814e-09 -313.02452 0 21700 -313.02452 -313.02452 -3.2454963e-09 8.3121303e-09 -8.7266063e-09 -9.3220128e-09 -313.02452 0 21705 -313.02452 -313.02452 -5.3091947e-10 -1.3407205e-09 -1.2576096e-09 1.0055717e-09 -313.02452 0 Loop time of 2.98548 on 1 procs for 180 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 = -313.024515551 -313.024515551 -313.024515551 Force two-norm initial, final = 6.76755e-07 4.66958e-12 Force max component initial, final = 2.55769e-07 1.62696e-12 Final line search alpha, max atom move = 1 1.62696e-12 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7759 | 2.7759 | 2.7759 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025619 | 0.025619 | 0.025619 | 0.0 | 0.86 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Other | | 0.1835 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21705 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21705 -313.02452 -313.02452 -2.6385367e-05 -0.00015216394 0.00014145363 -6.8445798e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 21705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21705 -313.02452 -313.02452 -2.6385367e-05 -0.00015216394 0.00014145363 -6.8445798e-05 -313.02452 0 21760 -313.02452 -313.02452 -1.1464936e-06 -1.1926546e-06 -1.2311446e-06 -1.0156815e-06 -313.02452 0 Loop time of 0.91319 on 1 procs for 55 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515546 -313.024515546 -313.024515546 Force two-norm initial, final = 6.76491e-07 1.28604e-08 Force max component initial, final = 2.55707e-07 3.03409e-09 Final line search alpha, max atom move = 1 3.03409e-09 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86083 | 0.86083 | 0.86083 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028694 | 0.0028694 | 0.0028694 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Other | | 0.04937 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21760 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21760 -313.02452 -313.02452 -2.7613034e-05 -0.00015276262 0.00013985121 -6.9927692e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 21760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21760 -313.02452 -313.02452 -2.7613034e-05 -0.00015276262 0.00013985121 -6.9927692e-05 -313.02452 0 21800 -313.02452 -313.02452 1.4928909e-05 1.5089388e-05 1.4419304e-05 1.5278037e-05 -313.02452 0 21900 -313.02452 -313.02452 1.0091896e-09 4.1140182e-09 -9.699027e-09 8.6125777e-09 -313.02452 0 22000 -313.02452 -313.02452 -9.3174982e-10 -2.189698e-09 -4.5993536e-09 3.9938022e-09 -313.02452 0 22100 -313.02452 -313.02452 -6.89046e-10 -2.7860208e-10 -7.5455092e-10 -1.033985e-09 -313.02452 0 22140 -313.02452 -313.02452 6.3521946e-10 -8.1740467e-10 3.1234997e-10 2.4107131e-09 -313.02452 0 Loop time of 6.2683 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451554 -313.02451554 -313.02451554 Force two-norm initial, final = 6.76612e-07 3.46159e-12 Force max component initial, final = 2.55812e-07 2.92539e-12 Final line search alpha, max atom move = 1 2.92539e-12 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7763 | 5.7763 | 5.7763 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15779 | 0.15779 | 0.15779 | 0.0 | 2.52 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.01 Other | | 0.3332 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22140 -313.02452 -313.02452 -2.6547729e-05 -0.00015097823 0.00014071007 -6.9375029e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 22140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22140 -313.02452 -313.02452 -2.6547729e-05 -0.00015097823 0.00014071007 -6.9375029e-05 -313.02452 0 22200 -313.02452 -313.02452 -1.9881213e-07 -1.3836071e-06 1.000758e-06 -2.1358727e-07 -313.02452 0 22300 -313.02452 -313.02452 -1.6646981e-07 -2.3128474e-07 -1.9830429e-07 -6.982041e-08 -313.02452 0 22400 -313.02452 -313.02452 -1.6588359e-09 3.6657921e-09 -6.969782e-10 -7.9453215e-09 -313.02452 0 22401 -313.02452 -313.02452 1.071663e-09 -1.6415674e-10 1.7567014e-10 3.2034756e-09 -313.02452 0 Loop time of 4.3206 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 = -313.024515535 -313.024515535 -313.024515535 Force two-norm initial, final = 6.75953e-07 7.46265e-12 Force max component initial, final = 2.55583e-07 3.8874e-12 Final line search alpha, max atom move = 1 3.8874e-12 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0982 | 4.0982 | 4.0982 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 0.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.01 Other | | 0.2081 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22401 -313.02452 -313.02452 -2.6628897e-05 -0.00015038485 0.0001403375 -6.9839337e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 22401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22401 -313.02452 -313.02452 -2.6628897e-05 -0.00015038485 0.0001403375 -6.9839337e-05 -313.02452 0 22478 -313.02452 -313.02452 1.288681e-08 1.2761138e-07 1.1374374e-07 -2.0269469e-07 -313.02452 0 Loop time of 1.27123 on 1 procs for 77 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 = -313.02451553 -313.02451553 -313.02451553 Force two-norm initial, final = 6.75685e-07 3.87968e-10 Force max component initial, final = 2.55522e-07 2.45969e-10 Final line search alpha, max atom move = 1 2.45969e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1818 | 1.1818 | 1.1818 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020201 | 0.020201 | 0.020201 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Other | | 0.06908 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22478 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22478 -313.02452 -313.02452 -2.6698767e-05 -0.00014966454 0.00014007864 -7.0510407e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 22478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22478 -313.02452 -313.02452 -2.6698767e-05 -0.00014966454 0.00014007864 -7.0510407e-05 -313.02452 0 22500 -313.02452 -313.02452 -6.441628e-06 -7.980482e-06 -5.0906011e-06 -6.2538011e-06 -313.02452 0 22580 -313.02452 -313.02452 1.6553709e-09 3.1902071e-09 -3.7901019e-10 2.1549159e-09 -313.02452 0 Loop time of 1.69184 on 1 procs for 102 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 = -313.024515525 -313.024515525 -313.024515525 Force two-norm initial, final = 6.75445e-07 8.77365e-12 Force max component initial, final = 2.55461e-07 3.8713e-12 Final line search alpha, max atom move = 1 3.8713e-12 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6294 | 1.6294 | 1.6294 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025642 | 0.025642 | 0.025642 | 0.0 | 1.52 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Other | | 0.03649 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22580 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22580 -313.02452 -313.02452 -2.679182e-05 -0.00014919624 0.00013959176 -7.0770986e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 22580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22580 -313.02452 -313.02452 -2.679182e-05 -0.00014919624 0.00013959176 -7.0770986e-05 -313.02452 0 22600 -313.02452 -313.02452 -3.0188001e-05 0.00012563027 -0.00018614802 -3.0046242e-05 -313.02452 0 22634 -313.02452 -313.02452 -9.9653056e-06 -1.1404357e-05 -8.6654674e-06 -9.8260925e-06 -313.02452 0 Loop time of 0.909966 on 1 procs for 54 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451552 -313.02451552 -313.02451552 Force two-norm initial, final = 6.75156e-07 2.64912e-08 Force max component initial, final = 2.55399e-07 1.38391e-08 Final line search alpha, max atom move = 1 1.38391e-08 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88204 | 0.88204 | 0.88204 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028286 | 0.0028286 | 0.0028286 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Other | | 0.02494 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22634 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22634 -313.02452 -313.02452 -3.6840305e-05 -0.00016001113 0.00013055446 -8.1064253e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 22634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22634 -313.02452 -313.02452 -3.6840305e-05 -0.00016001113 0.00013055446 -8.1064253e-05 -313.02452 0 22693 -313.02452 -313.02452 -1.1313506e-06 -9.7688049e-07 -1.1798451e-06 -1.2373261e-06 -313.02452 0 Loop time of 0.985301 on 1 procs for 59 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 = -313.024515514 -313.024515514 -313.024515514 Force two-norm initial, final = 6.78029e-07 1.18603e-08 Force max component initial, final = 2.56162e-07 3.2535e-09 Final line search alpha, max atom move = 1 3.2535e-09 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87901 | 0.87901 | 0.87901 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060067 | 0.060067 | 0.060067 | 0.0 | 6.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Other | | 0.04605 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22693 -313.02452 -313.02452 -2.8088067e-05 -0.00014899101 0.00013766755 -7.294074e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 22693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22693 -313.02452 -313.02452 -2.8088067e-05 -0.00014899101 0.00013766755 -7.294074e-05 -313.02452 0 22700 -313.02452 -313.02452 -2.3777425e-05 4.43228e-05 -0.00014154781 2.5892733e-05 -313.02452 0 22759 -313.02452 -313.02452 -2.031446e-05 -3.1505268e-05 -3.2036868e-05 2.5987562e-06 -313.02452 0 Loop time of 1.10267 on 1 procs for 66 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515509 -313.024515509 -313.024515509 Force two-norm initial, final = 6.74758e-07 5.47417e-08 Force max component initial, final = 2.56349e-07 3.88766e-08 Final line search alpha, max atom move = 1 3.88766e-08 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0316 | 1.0316 | 1.0316 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034142 | 0.0034142 | 0.0034142 | 0.0 | 0.31 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Other | | 0.06742 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22759 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22759 -313.02452 -313.02452 -4.7352979e-05 -0.00017892673 0.00010643792 -6.9570128e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 22759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22759 -313.02452 -313.02452 -4.7352979e-05 -0.00017892673 0.00010643792 -6.9570128e-05 -313.02452 0 22800 -313.02452 -313.02452 -1.4940172e-05 -1.559672e-05 -1.4265326e-05 -1.4958469e-05 -313.02452 0 22900 -313.02452 -313.02452 7.5265513e-10 -2.9283183e-09 5.1207389e-09 6.5544833e-11 -313.02452 0 22906 -313.02452 -313.02452 8.0778296e-09 9.5224112e-10 4.562924e-08 -2.2347992e-08 -313.02452 0 Loop time of 2.42033 on 1 procs for 147 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515505 -313.024515505 -313.024515505 Force two-norm initial, final = 6.76343e-07 6.27024e-11 Force max component initial, final = 2.55185e-07 5.53709e-11 Final line search alpha, max atom move = 1 5.53709e-11 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1939 | 2.1939 | 2.1939 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075746 | 0.0075746 | 0.0075746 | 0.0 | 0.31 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Other | | 0.2184 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22906 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22906 -313.02452 -313.02452 -13.455997 -36.570435 0.00013814788 -3.7976945 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 22906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22906 -313.02452 -313.02452 -13.455997 -36.570435 0.00013814788 -3.7976945 -313.02452 0 23000 -313.02452 -313.02452 0.088770673 0.29860516 0.17583316 -0.2081263 -313.02452 0 23100 -313.02452 -313.02452 -0.035390051 -0.25125314 0.023105323 0.12197766 -313.02452 0 23200 -313.02452 -313.02452 -0.10878245 -0.10534613 -0.041977455 -0.17902377 -313.02452 0 23264 -313.02452 -313.02452 0.010490474 0.0040337262 0.0059459002 0.021491796 -313.02452 0 Loop time of 5.88192 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515531 -313.024516421 -313.024516421 Force two-norm initial, final = 0.0446583 3.05661e-05 Force max component initial, final = 0.0443781 2.60797e-05 Final line search alpha, max atom move = 1 2.60797e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4113 | 5.4113 | 5.4113 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11605 | 0.11605 | 0.11605 | 0.0 | 1.97 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.01 Other | | 0.3536 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23264 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23264 -313.02452 -313.02452 0.010557537 0.0042482664 0.0058770897 0.021547255 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 23264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23264 -313.02452 -313.02452 0.010557537 0.0042482664 0.0058770897 0.021547255 -313.02452 0 23300 -313.02452 -313.02452 -0.0017276769 0.0060007541 -0.012457103 0.0012733184 -313.02452 0 23394 -313.02452 -313.02452 -1.3419079e-08 -4.2183693e-06 -4.1308968e-06 8.3090089e-06 -313.02452 0 Loop time of 2.13435 on 1 procs for 130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516399 -313.024516399 -313.024516399 Force two-norm initial, final = 3.06634e-05 1.68692e-08 Force max component initial, final = 2.6147e-05 1.00828e-08 Final line search alpha, max atom move = 1 1.00828e-08 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9724 | 1.9724 | 1.9724 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006763 | 0.006763 | 0.006763 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Other | | 0.1548 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23394 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23394 -313.02452 -313.02452 6.7028673e-05 0.00021046985 -7.3034732e-05 6.3650897e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 23394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23394 -313.02452 -313.02452 6.7028673e-05 0.00021046985 -7.3034732e-05 6.3650897e-05 -313.02452 0 23400 -313.02452 -313.02452 0.00034267571 0.00040943382 0.00028533139 0.00033326191 -313.02452 0 23418 -313.02452 -313.02452 -2.561235e-07 -2.2900038e-05 -1.7399182e-05 3.9530849e-05 -313.02452 0 Loop time of 0.397709 on 1 procs for 24 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516378 -313.024516378 -313.024516378 Force two-norm initial, final = 4.24141e-07 6.14912e-08 Force max component initial, final = 2.554e-07 4.79697e-08 Final line search alpha, max atom move = 1 4.79697e-08 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39248 | 0.39248 | 0.39248 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.01 Other | | 0.003863 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23418 -313.02452 -313.02452 6.6765262e-05 0.00019193565 -8.6396197e-05 9.4756337e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 23418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23418 -313.02452 -313.02452 6.6765262e-05 0.00019193565 -8.6396197e-05 9.4756337e-05 -313.02452 0 23500 -313.02452 -313.02452 1.6565463e-08 1.5225889e-07 -1.4798768e-07 4.5425173e-08 -313.02452 0 23534 -313.02452 -313.02452 -1.0935711e-10 -1.1310825e-10 3.098381e-10 -5.2480117e-10 -313.02452 0 Loop time of 1.91931 on 1 procs for 116 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516356 -313.024516356 -313.024516356 Force two-norm initial, final = 4.22962e-07 4.68116e-12 Force max component initial, final = 2.32909e-07 1.12905e-12 Final line search alpha, max atom move = 1 1.12905e-12 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7929 | 1.7929 | 1.7929 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026353 | 0.026353 | 0.026353 | 0.0 | 1.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Other | | 0.09975 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23534 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23534 -313.02452 -313.02452 6.7000661e-05 0.00021498331 -6.9089927e-05 5.5108604e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 23534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23534 -313.02452 -313.02452 6.7000661e-05 0.00021498331 -6.9089927e-05 5.5108604e-05 -313.02452 0 23543 -313.02452 -313.02452 -3.9824409e-07 2.3014426e-05 0.00011144897 -0.00013565813 -313.02452 0 Loop time of 0.160774 on 1 procs for 9 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 = -313.024516334 -313.024516334 -313.024516334 Force two-norm initial, final = 4.23978e-07 2.19634e-07 Force max component initial, final = 2.60877e-07 1.64618e-07 Final line search alpha, max atom move = 1 1.64618e-07 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13843 | 0.13843 | 0.13843 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.01 Other | | 0.02183 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23543 -313.02452 -313.02452 6.6581891e-05 0.00023814547 4.226577e-05 -8.0665571e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 23543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23543 -313.02452 -313.02452 6.6581891e-05 0.00023814547 4.226577e-05 -8.0665571e-05 -313.02452 0 23600 -313.02452 -313.02452 -1.6092864e-06 -2.2962414e-06 -1.6112585e-06 -9.2035926e-07 -313.02452 0 23700 -313.02452 -313.02452 3.6238362e-08 2.5892461e-08 6.9043288e-08 1.3779336e-08 -313.02452 0 23718 -313.02452 -313.02452 1.778833e-08 -4.3648099e-10 3.6536788e-09 5.0147791e-08 -313.02452 0 Loop time of 2.86575 on 1 procs for 175 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 = -313.024516312 -313.024516312 -313.024516312 Force two-norm initial, final = 4.44937e-07 6.211e-11 Force max component initial, final = 2.88983e-07 6.0853e-11 Final line search alpha, max atom move = 1 6.0853e-11 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6051 | 2.6051 | 2.6051 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04968 | 0.04968 | 0.04968 | 0.0 | 1.73 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Other | | 0.2105 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23718 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23718 -313.02452 -313.02452 6.6977296e-05 0.0002152785 -6.9273043e-05 5.4926429e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 23718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23718 -313.02452 -313.02452 6.6977296e-05 0.0002152785 -6.9273043e-05 5.4926429e-05 -313.02452 0 23721 -313.02452 -313.02452 -9.0358093e-06 0.00015157331 0.00019710918 -0.00037578991 -313.02452 0 Loop time of 0.04652 on 1 procs for 3 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516291 -313.024516291 -313.024516291 Force two-norm initial, final = 4.24215e-07 5.57328e-07 Force max component initial, final = 2.61235e-07 4.56011e-07 Final line search alpha, max atom move = 1 4.56011e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045791 | 0.045791 | 0.045791 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.02 Other | | 0.0005357 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23721 -313.02452 -313.02452 5.7903134e-05 0.00036699997 0.00012773941 -0.00032102998 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 23721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23721 -313.02452 -313.02452 5.7903134e-05 0.00036699997 0.00012773941 -0.00032102998 -313.02452 0 23800 -313.02452 -313.02452 -1.3418507e-07 -8.8189087e-08 -1.6725351e-07 -1.4711263e-07 -313.02452 0 23900 -313.02452 -313.02452 1.0059986e-09 4.0713219e-09 -4.0169393e-10 -6.5163204e-10 -313.02452 0 23921 -313.02452 -313.02452 1.7615986e-09 1.2585888e-09 4.1940264e-09 -1.6781932e-10 -313.02452 0 Loop time of 3.29049 on 1 procs for 200 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516269 -313.024516269 -313.024516269 Force two-norm initial, final = 7.00621e-07 6.02675e-12 Force max component initial, final = 4.45345e-07 5.08934e-12 Final line search alpha, max atom move = 1 5.08934e-12 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0856 | 3.0856 | 3.0856 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051008 | 0.051008 | 0.051008 | 0.0 | 1.55 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.01 Other | | 0.1534 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23921 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23921 -313.02452 -313.02452 6.6920005e-05 0.0002155756 -6.9458734e-05 5.4643149e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 23921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23921 -313.02452 -313.02452 6.6920005e-05 0.0002155756 -6.9458734e-05 5.4643149e-05 -313.02452 0 24000 -313.02452 -313.02452 2.3437994e-07 2.2338707e-07 3.7827537e-07 1.0147738e-07 -313.02452 0 24100 -313.02452 -313.02452 4.0611471e-09 1.565759e-08 -5.6063817e-09 2.1322327e-09 -313.02452 0 24129 -313.02452 -313.02452 3.1453338e-09 1.3266237e-09 7.0176862e-09 1.0916916e-09 -313.02452 0 Loop time of 3.41053 on 1 procs for 208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516247 -313.024516247 -313.024516247 Force two-norm initial, final = 4.2444e-07 1.03682e-11 Force max component initial, final = 2.61595e-07 8.51578e-12 Final line search alpha, max atom move = 1 8.51578e-12 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1913 | 3.1913 | 3.1913 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051408 | 0.051408 | 0.051408 | 0.0 | 1.51 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.01 Other | | 0.1673 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24129 -313.02452 -313.02452 6.6900696e-05 0.00021572327 -6.9549264e-05 5.4528084e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 24129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24129 -313.02452 -313.02452 6.6900696e-05 0.00021572327 -6.9549264e-05 5.4528084e-05 -313.02452 0 24200 -313.02452 -313.02452 -5.6232844e-07 1.7554864e-05 7.6716532e-07 -2.0009015e-05 -313.02452 0 Loop time of 1.17684 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516225 -313.024516225 -313.024516225 Force two-norm initial, final = 4.24555e-07 3.25896e-08 Force max component initial, final = 2.61775e-07 2.42804e-08 Final line search alpha, max atom move = 1 2.42804e-08 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044328 | 0.044328 | 0.044328 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Other | | 0.08857 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24200 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24200 -313.02452 -313.02452 6.6314679e-05 0.00023342452 -6.8881983e-05 3.4401501e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 24200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24200 -313.02452 -313.02452 6.6314679e-05 0.00023342452 -6.8881983e-05 3.4401501e-05 -313.02452 0 24300 -313.02452 -313.02452 9.020238e-09 1.6423784e-08 9.2007627e-09 1.436167e-09 -313.02452 0 24400 -313.02452 -313.02452 -2.1562125e-09 -7.1211171e-10 -1.7395381e-09 -4.0169875e-09 -313.02452 0 24409 -313.02452 -313.02452 4.5351582e-09 -8.706783e-09 1.6047e-10 2.2151788e-08 -313.02452 0 Loop time of 3.43162 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516204 -313.024516204 -313.024516204 Force two-norm initial, final = 4.35794e-07 2.95318e-11 Force max component initial, final = 2.83255e-07 2.68806e-11 Final line search alpha, max atom move = 1 2.68806e-11 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1232 | 3.1232 | 3.1232 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0717 | 0.0717 | 0.0717 | 0.0 | 2.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.01 Other | | 0.2361 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24409 -313.02452 -313.02452 6.6860926e-05 0.00021600867 -6.9742276e-05 5.4316384e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 24409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24409 -313.02452 -313.02452 6.6860926e-05 0.00021600867 -6.9742276e-05 5.4316384e-05 -313.02452 0 24500 -313.02452 -313.02452 -2.0124787e-09 -5.4104429e-08 1.0182057e-07 -5.3753578e-08 -313.02452 0 24552 -313.02452 -313.02452 3.2308313e-08 1.75177e-08 5.8232722e-08 2.1174517e-08 -313.02452 0 Loop time of 2.37003 on 1 procs for 143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516182 -313.024516182 -313.024516182 Force two-norm initial, final = 4.24786e-07 7.8748e-11 Force max component initial, final = 2.62121e-07 7.06639e-11 Final line search alpha, max atom move = 1 7.06639e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2176 | 2.2176 | 2.2176 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027739 | 0.027739 | 0.027739 | 0.0 | 1.17 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Other | | 0.1243 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24552 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24552 -313.02452 -313.02452 6.6867893e-05 0.0002161824 -6.9777518e-05 5.4198796e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 24552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24552 -313.02452 -313.02452 6.6867893e-05 0.0002161824 -6.9777518e-05 5.4198796e-05 -313.02452 0 24600 -313.02452 -313.02452 -3.9965868e-05 -3.709996e-05 -4.2140959e-05 -4.0656685e-05 -313.02452 0 24688 -313.02452 -313.02452 2.0388723e-08 1.7212653e-08 3.6359657e-08 7.5938576e-09 -313.02452 0 Loop time of 2.23874 on 1 procs for 136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451616 -313.02451616 -313.02451616 Force two-norm initial, final = 4.24907e-07 6.95682e-11 Force max component initial, final = 2.62332e-07 4.41215e-11 Final line search alpha, max atom move = 1 4.41215e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0714 | 2.0714 | 2.0714 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027457 | 0.027457 | 0.027457 | 0.0 | 1.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Other | | 0.1396 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24688 -313.02452 -313.02452 6.683545e-05 0.00021632993 -6.9892498e-05 5.4068914e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 24688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24688 -313.02452 -313.02452 6.683545e-05 0.00021632993 -6.9892498e-05 5.4068914e-05 -313.02452 0 24700 -313.02452 -313.02452 1.4945051e-06 -2.6099524e-08 2.1165298e-06 2.3930851e-06 -313.02452 0 24770 -313.02452 -313.02452 2.550441e-07 1.1488818e-07 3.7467272e-07 2.755714e-07 -313.02452 0 Loop time of 1.36539 on 1 procs for 82 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516139 -313.024516139 -313.024516139 Force two-norm initial, final = 4.25012e-07 5.83693e-10 Force max component initial, final = 2.62511e-07 4.54656e-10 Final line search alpha, max atom move = 1 4.54656e-10 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2249 | 1.2249 | 1.2249 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066185 | 0.066185 | 0.066185 | 0.0 | 4.85 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Other | | 0.07407 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24770 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24770 -313.02452 -313.02452 6.7049412e-05 0.00021657523 -6.9647375e-05 5.422038e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 24770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24770 -313.02452 -313.02452 6.7049412e-05 0.00021657523 -6.9647375e-05 5.422038e-05 -313.02452 0 24800 -313.02452 -313.02452 9.6260065e-06 8.6782487e-06 1.0738538e-05 9.4612324e-06 -313.02452 0 24877 -313.02452 -313.02452 -6.6825141e-10 8.7092829e-09 6.9997254e-09 -1.7713763e-08 -313.02452 0 Loop time of 1.76209 on 1 procs for 107 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 = -313.024516117 -313.024516117 -313.024516117 Force two-norm initial, final = 4.25191e-07 3.4423e-11 Force max component initial, final = 2.62808e-07 2.14952e-11 Final line search alpha, max atom move = 1 2.14952e-11 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6374 | 1.6374 | 1.6374 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02595 | 0.02595 | 0.02595 | 0.0 | 1.47 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Other | | 0.09845 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24877 -313.02452 -313.02452 6.6773157e-05 0.00021661678 -7.0108237e-05 5.3810923e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 24877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24877 -313.02452 -313.02452 6.6773157e-05 0.00021661678 -7.0108237e-05 5.3810923e-05 -313.02452 0 24900 -313.02452 -313.02452 -3.5887056e-06 -4.2571127e-06 -4.0937883e-06 -2.4152158e-06 -313.02452 0 25000 -313.02452 -313.02452 4.0376654e-10 1.0837536e-09 3.728959e-09 -3.601413e-09 -313.02452 0 25012 -313.02452 -313.02452 8.4707024e-09 1.1569675e-08 -3.9037331e-10 1.4232805e-08 -313.02452 0 Loop time of 2.22974 on 1 procs for 135 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 = -313.024516096 -313.024516096 -313.024516096 Force two-norm initial, final = 4.25257e-07 2.33049e-11 Force max component initial, final = 2.62859e-07 1.72711e-11 Final line search alpha, max atom move = 1 1.72711e-11 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0624 | 2.0624 | 2.0624 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043642 | 0.043642 | 0.043642 | 0.0 | 1.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Other | | 0.1233 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25012 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25012 -313.02452 -313.02452 6.6761806e-05 0.00021676744 -7.0208464e-05 5.3726446e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 25012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25012 -313.02452 -313.02452 6.6761806e-05 0.00021676744 -7.0208464e-05 5.3726446e-05 -313.02452 0 25100 -313.02452 -313.02452 -2.5552324e-08 -8.5250363e-09 -1.409005e-07 7.2768566e-08 -313.02452 0 25200 -313.02452 -313.02452 -5.0965838e-09 -5.6986192e-09 -1.2928025e-08 3.3368927e-09 -313.02452 0 25300 -313.02452 -313.02452 -1.6077519e-09 2.3220428e-09 -5.8350055e-09 -1.3102928e-09 -313.02452 0 25316 -313.02452 -313.02452 -5.2126933e-09 2.9050785e-09 -4.1706275e-09 -1.4372531e-08 -313.02452 0 Loop time of 4.99834 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516074 -313.024516074 -313.024516074 Force two-norm initial, final = 4.25382e-07 1.86612e-11 Force max component initial, final = 2.63042e-07 1.74407e-11 Final line search alpha, max atom move = 1 1.74407e-11 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7582 | 4.7582 | 4.7582 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072743 | 0.072743 | 0.072743 | 0.0 | 1.46 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.01 Other | | 0.1666 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25316 -313.02452 -313.02452 6.6727296e-05 0.00021690641 -7.0305673e-05 5.3581147e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 25316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25316 -313.02452 -313.02452 6.6727296e-05 0.00021690641 -7.0305673e-05 5.3581147e-05 -313.02452 0 25400 -313.02452 -313.02452 -1.4915701e-08 -5.7044307e-09 -1.4166121e-08 -2.487655e-08 -313.02452 0 25473 -313.02452 -313.02452 -4.7768177e-09 -1.0361356e-08 -2.0680605e-09 -1.9010363e-09 -313.02452 0 Loop time of 2.58483 on 1 procs for 157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516053 -313.024516053 -313.024516053 Force two-norm initial, final = 4.25488e-07 1.41677e-11 Force max component initial, final = 2.6321e-07 1.25732e-11 Final line search alpha, max atom move = 1 1.25732e-11 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3357 | 2.3357 | 2.3357 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 1.89 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.01 Other | | 0.1998 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25473 -313.02452 -313.02452 6.6707102e-05 0.00021704071 -7.0396644e-05 5.3477236e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 25473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25473 -313.02452 -313.02452 6.6707102e-05 0.00021704071 -7.0396644e-05 5.3477236e-05 -313.02452 0 25500 -313.02452 -313.02452 1.6856924e-06 1.0403993e-05 -5.0313304e-05 4.4966389e-05 -313.02452 0 25575 -313.02452 -313.02452 -9.1150837e-09 1.5484469e-08 -2.9384939e-08 -1.3444782e-08 -313.02452 0 Loop time of 1.69064 on 1 procs for 102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516031 -313.024516031 -313.024516031 Force two-norm initial, final = 4.25597e-07 7.01754e-11 Force max component initial, final = 2.63373e-07 3.56579e-11 Final line search alpha, max atom move = 1 3.56579e-11 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5714 | 1.5714 | 1.5714 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045834 | 0.045834 | 0.045834 | 0.0 | 2.71 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Other | | 0.07312 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25575 -313.02452 -313.02452 6.6682206e-05 0.00021721429 -7.0517111e-05 5.3349439e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 25575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25575 -313.02452 -313.02452 6.6682206e-05 0.00021721429 -7.0517111e-05 5.3349439e-05 -313.02452 0 25600 -313.02452 -313.02452 1.5598669e-10 1.7537879e-06 -1.0384913e-06 -7.1482869e-07 -313.02452 0 25700 -313.02452 -313.02452 3.4038882e-09 2.503618e-09 2.6399396e-09 5.068107e-09 -313.02452 0 25800 -313.02452 -313.02452 -1.5909213e-09 -6.1946113e-09 -3.2800184e-09 4.7018659e-09 -313.02452 0 Loop time of 3.7146 on 1 procs for 225 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024516009 -313.024516009 -313.024516009 Force two-norm initial, final = 4.25737e-07 1.07249e-11 Force max component initial, final = 2.63584e-07 7.517e-12 Final line search alpha, max atom move = 1 7.517e-12 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4344 | 3.4344 | 3.4344 | 0.0 | 92.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048383 | 0.048383 | 0.048383 | 0.0 | 1.30 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.02 Other | | 0.2312 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25800 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25800 -313.02452 -313.02452 6.6669082e-05 0.00021734048 -7.0584289e-05 5.325105e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 25800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25800 -313.02452 -313.02452 6.6669082e-05 0.00021734048 -7.0584289e-05 5.325105e-05 -313.02452 0 25897 -313.02452 -313.02452 1.3163067e-08 1.6466465e-07 -6.274359e-08 -6.2431861e-08 -313.02452 0 Loop time of 1.61336 on 1 procs for 97 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515988 -313.024515988 -313.024515988 Force two-norm initial, final = 4.25836e-07 2.40054e-10 Force max component initial, final = 2.63737e-07 1.99816e-10 Final line search alpha, max atom move = 1 1.99816e-10 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050821 | 0.0050821 | 0.0050821 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Other | | 0.05622 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25897 -313.02452 -313.02452 6.6663161e-05 0.00021765891 -7.0736875e-05 5.3067452e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 25897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25897 -313.02452 -313.02452 6.6663161e-05 0.00021765891 -7.0736875e-05 5.3067452e-05 -313.02452 0 25900 -313.02452 -313.02452 -1.046619e-05 0.00015869253 0.00021320676 -0.00040329786 -313.02452 0 25932 -313.02452 -313.02452 7.9240505e-08 5.4466404e-07 5.2350555e-07 -8.3044806e-07 -313.02452 0 Loop time of 0.584066 on 1 procs for 35 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 = -313.024515966 -313.024515966 -313.024515966 Force two-norm initial, final = 4.26089e-07 1.40993e-08 Force max component initial, final = 2.64123e-07 4.68583e-09 Final line search alpha, max atom move = 1 4.68583e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50349 | 0.50349 | 0.50349 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 3.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Other | | 0.05832 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25932 -313.02452 -313.02452 6.6708586e-05 0.00021818663 -7.0243923e-05 5.2183053e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 25932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25932 -313.02452 -313.02452 6.6708586e-05 0.00021818663 -7.0243923e-05 5.2183053e-05 -313.02452 0 26000 -313.02452 -313.02452 -2.8854814e-07 3.0393266e-06 -2.3499974e-06 -1.5549737e-06 -313.02452 0 26100 -313.02452 -313.02452 1.79696e-08 -3.8093561e-08 4.1194321e-08 5.0808041e-08 -313.02452 0 26136 -313.02452 -313.02452 5.3812423e-10 -1.4355733e-09 1.6587971e-09 1.391149e-09 -313.02452 0 Loop time of 3.37829 on 1 procs for 204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515945 -313.024515945 -313.024515945 Force two-norm initial, final = 4.26452e-07 6.81769e-12 Force max component initial, final = 2.64764e-07 2.01291e-12 Final line search alpha, max atom move = 1 2.01291e-12 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1803 | 3.1803 | 3.1803 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026786 | 0.026786 | 0.026786 | 0.0 | 0.79 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.01 Other | | 0.1707 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26136 -313.02452 -313.02452 6.6609268e-05 0.00021778816 -7.0858846e-05 5.2898486e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 26136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26136 -313.02452 -313.02452 6.6609268e-05 0.00021778816 -7.0858846e-05 5.2898486e-05 -313.02452 0 26200 -313.02452 -313.02452 -5.6146196e-06 -2.7520554e-05 1.7440188e-05 -6.7634925e-06 -313.02452 0 26248 -313.02452 -313.02452 -9.8303975e-09 1.7591838e-08 2.0154228e-08 -6.7237259e-08 -313.02452 0 Loop time of 1.85058 on 1 procs for 112 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 = -313.024515924 -313.024515924 -313.024515924 Force two-norm initial, final = 4.2619e-07 1.17373e-10 Force max component initial, final = 2.6428e-07 8.15907e-11 Final line search alpha, max atom move = 1 8.15907e-11 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7209 | 1.7209 | 1.7209 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022021 | 0.022021 | 0.022021 | 0.0 | 1.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Other | | 0.1073 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26248 -313.02452 -313.02452 6.6578343e-05 0.00021795494 -7.0933378e-05 5.2713463e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 26248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26248 -313.02452 -313.02452 6.6578343e-05 0.00021795494 -7.0933378e-05 5.2713463e-05 -313.02452 0 26257 -313.02452 -313.02452 -4.6139678e-07 2.1487746e-05 0.00013948987 -0.00016236181 -313.02452 0 Loop time of 0.164862 on 1 procs for 9 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 = -313.024515902 -313.024515902 -313.024515902 Force two-norm initial, final = 4.26301e-07 2.64646e-07 Force max component initial, final = 2.64483e-07 1.97022e-07 Final line search alpha, max atom move = 1 1.97022e-07 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1466 | 0.1466 | 0.1466 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Other | | 0.01776 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26257 -313.02452 -313.02452 6.6106028e-05 0.00023957276 6.8442965e-05 -0.00010969764 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 26257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26257 -313.02452 -313.02452 6.6106028e-05 0.00023957276 6.8442965e-05 -0.00010969764 -313.02452 0 26300 -313.02452 -313.02452 -4.8247104e-07 4.4414281e-05 -5.4393527e-05 8.5318328e-06 -313.02452 0 26400 -313.02452 -313.02452 -2.582543e-08 -4.5118121e-08 -8.2466229e-09 -2.4111546e-08 -313.02452 0 26445 -313.02452 -313.02452 -2.9903036e-09 -1.6315845e-09 -1.1146426e-09 -6.2246837e-09 -313.02452 0 Loop time of 3.12576 on 1 procs for 188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515881 -313.024515881 -313.024515881 Force two-norm initial, final = 4.59636e-07 1.24677e-11 Force max component initial, final = 2.90715e-07 7.55349e-12 Final line search alpha, max atom move = 1 7.55349e-12 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8743 | 2.8743 | 2.8743 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026028 | 0.026028 | 0.026028 | 0.0 | 0.83 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.01 Other | | 0.225 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26445 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26445 -313.02452 -313.02452 6.65438e-05 0.00021823105 -7.1141161e-05 5.2541511e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 26445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26445 -313.02452 -313.02452 6.65438e-05 0.00021823105 -7.1141161e-05 5.2541511e-05 -313.02452 0 26500 -313.02452 -313.02452 -1.5848392e-06 1.4667439e-06 -4.3807683e-06 -1.8404933e-06 -313.02452 0 26557 -313.02452 -313.02452 2.4012597e-09 -5.4762539e-09 4.3472773e-08 -3.079274e-08 -313.02452 0 Loop time of 1.85409 on 1 procs for 112 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 = -313.024515859 -313.024515859 -313.024515859 Force two-norm initial, final = 4.26545e-07 6.63182e-11 Force max component initial, final = 2.64818e-07 5.27531e-11 Final line search alpha, max atom move = 1 5.27531e-11 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7163 | 1.7163 | 1.7163 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042386 | 0.042386 | 0.042386 | 0.0 | 2.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Other | | 0.09508 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26557 -313.02452 -313.02452 6.652864e-05 0.00021837499 -7.1189586e-05 5.2400519e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 26557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26557 -313.02452 -313.02452 6.652864e-05 0.00021837499 -7.1189586e-05 5.2400519e-05 -313.02452 0 26558 -313.02452 -313.02452 -0.00019217594 -0.00030008939 -0.00010758397 -0.00016885446 -313.02452 0 Loop time of 0.0245249 on 1 procs for 1 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 = -313.024515838 -313.024515838 -313.024515838 Force two-norm initial, final = 4.26642e-07 5.3655e-07 Force max component initial, final = 2.64992e-07 3.64151e-07 Final line search alpha, max atom move = 1 3.64151e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024251 | 0.024251 | 0.024251 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.000195 | | | 0.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26558 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26558 -313.02452 -313.02452 -0.00012567028 -8.1561259e-05 -0.00017891009 -0.00011653949 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 26558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26558 -313.02452 -313.02452 -0.00012567028 -8.1561259e-05 -0.00017891009 -0.00011653949 -313.02452 0 26600 -313.02452 -313.02452 5.9929439e-06 4.6652131e-05 -3.1517758e-05 2.8444589e-06 -313.02452 0 26657 -313.02452 -313.02452 -1.170822e-08 1.3064068e-08 -2.6343374e-08 -2.1845356e-08 -313.02452 0 Loop time of 1.64237 on 1 procs for 99 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515817 -313.024515817 -313.024515817 Force two-norm initial, final = 6.85553e-07 4.49532e-11 Force max component initial, final = 2.52597e-07 3.1967e-11 Final line search alpha, max atom move = 1 3.1967e-11 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5032 | 1.5032 | 1.5032 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041692 | 0.041692 | 0.041692 | 0.0 | 2.54 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Other | | 0.09724 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26657 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26657 -313.02452 -313.02452 6.6473262e-05 0.00021868882 -7.1445754e-05 5.2176718e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 26657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26657 -313.02452 -313.02452 6.6473262e-05 0.00021868882 -7.1445754e-05 5.2176718e-05 -313.02452 0 26700 -313.02452 -313.02452 4.6293481e-06 -2.3713933e-05 -5.7057487e-05 9.4659464e-05 -313.02452 0 26800 -313.02452 -313.02452 2.5729929e-09 4.2683434e-09 4.284314e-09 -8.3367862e-10 -313.02452 0 26900 -313.02452 -313.02452 5.7493458e-09 1.1882851e-08 6.0247399e-09 -6.5955318e-10 -313.02452 0 26983 -313.02452 -313.02452 -1.5695223e-09 -1.084136e-10 -1.7130557e-09 -2.8870976e-09 -313.02452 0 Loop time of 5.37694 on 1 procs for 326 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515795 -313.024515795 -313.024515795 Force two-norm initial, final = 4.26912e-07 4.2211e-12 Force max component initial, final = 2.65373e-07 3.50342e-12 Final line search alpha, max atom move = 1 3.50342e-12 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0068 | 5.0068 | 5.0068 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057415 | 0.057415 | 0.057415 | 0.0 | 1.07 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.01 Other | | 0.3118 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26983 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26983 -313.02452 -313.02452 6.6462807e-05 0.00021882347 -7.151432e-05 5.207927e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 26983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26983 -313.02452 -313.02452 6.6462807e-05 0.00021882347 -7.151432e-05 5.207927e-05 -313.02452 0 27000 -313.02452 -313.02452 -1.2085267e-05 -1.274989e-05 -1.1387068e-05 -1.2118843e-05 -313.02452 0 27002 -313.02452 -313.02452 -4.4693831e-09 6.097335e-06 5.0769554e-06 -1.1187699e-05 -313.02452 0 Loop time of 0.327408 on 1 procs for 19 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 = -313.024515774 -313.024515774 -313.024515774 Force two-norm initial, final = 4.27018e-07 2.66588e-08 Force max component initial, final = 2.65537e-07 1.3576e-08 Final line search alpha, max atom move = 1 1.3576e-08 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30706 | 0.30706 | 0.30706 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.30 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.01 Other | | 0.01926 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27002 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27002 -313.02452 -313.02452 6.6439211e-05 0.00022506851 -6.6528794e-05 4.0777912e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27002 -313.02452 -313.02452 6.6439211e-05 0.00022506851 -6.6528794e-05 4.0777912e-05 -313.02452 0 27027 -313.02452 -313.02452 -3.939421e-05 -3.855132e-05 -3.6875382e-05 -4.2755926e-05 -313.02452 0 Loop time of 0.425315 on 1 procs for 25 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515753 -313.024515753 -313.024515753 Force two-norm initial, final = 4.29274e-07 8.70323e-08 Force max component initial, final = 2.73115e-07 5.18832e-08 Final line search alpha, max atom move = 1 5.18832e-08 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41995 | 0.41995 | 0.41995 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.01 Other | | 0.004008 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27027 -313.02452 -313.02452 2.7028874e-05 0.00018056755 -0.00010857423 9.093302e-06 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27027 -313.02452 -313.02452 2.7028874e-05 0.00018056755 -0.00010857423 9.093302e-06 -313.02452 0 27100 -313.02452 -313.02452 4.5524244e-07 4.3691032e-07 4.463142e-07 4.8250279e-07 -313.02452 0 27191 -313.02452 -313.02452 3.5273712e-09 5.8389882e-09 1.2086657e-09 3.5344596e-09 -313.02452 0 Loop time of 2.72484 on 1 procs for 164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515731 -313.024515731 -313.024515731 Force two-norm initial, final = 4.08042e-07 1.40061e-11 Force max component initial, final = 2.19114e-07 7.08546e-12 Final line search alpha, max atom move = 1 7.08546e-12 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4946 | 2.4946 | 2.4946 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085638 | 0.085638 | 0.085638 | 0.0 | 3.14 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Other | | 0.1441 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27191 -313.02452 -313.02452 6.6405968e-05 0.00021927239 -7.1790828e-05 5.1736345e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27191 -313.02452 -313.02452 6.6405968e-05 0.00021927239 -7.1790828e-05 5.1736345e-05 -313.02452 0 27200 -313.02452 -313.02452 -2.7775226e-05 3.6399988e-05 0.00010906495 -0.00022879062 -313.02452 0 27270 -313.02452 -313.02452 1.2250406e-07 -6.0024694e-08 -6.878507e-08 4.9632196e-07 -313.02452 0 Loop time of 1.31408 on 1 procs for 79 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451571 -313.02451571 -313.02451571 Force two-norm initial, final = 4.27379e-07 6.14575e-10 Force max component initial, final = 2.66081e-07 6.02274e-10 Final line search alpha, max atom move = 1 6.02274e-10 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1995 | 1.1995 | 1.1995 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024458 | 0.024458 | 0.024458 | 0.0 | 1.86 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Other | | 0.0899 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27270 -313.02452 -313.02452 6.650434e-05 0.00021935427 -7.1954035e-05 5.2112784e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27270 -313.02452 -313.02452 6.650434e-05 0.00021935427 -7.1954035e-05 5.2112784e-05 -313.02452 0 27300 -313.02452 -313.02452 -1.9787923e-07 -2.7696606e-06 -2.4103461e-06 4.586369e-06 -313.02452 0 27383 -313.02452 -313.02452 -4.6246484e-07 -4.2706711e-07 -7.0301779e-07 -2.5730962e-07 -313.02452 0 Loop time of 1.87771 on 1 procs for 113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515689 -313.024515689 -313.024515689 Force two-norm initial, final = 4.27555e-07 1.06198e-09 Force max component initial, final = 2.66181e-07 8.53094e-10 Final line search alpha, max atom move = 1 8.53094e-10 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7518 | 1.7518 | 1.7518 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026196 | 0.026196 | 0.026196 | 0.0 | 1.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Other | | 0.09943 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27383 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27383 -313.02452 -313.02452 6.5898706e-05 0.00021913483 -7.2681554e-05 5.124284e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27383 -313.02452 -313.02452 6.5898706e-05 0.00021913483 -7.2681554e-05 5.124284e-05 -313.02452 0 27400 -313.02452 -313.02452 -6.7104763e-06 -6.6441198e-06 -6.7328207e-06 -6.7544883e-06 -313.02452 0 27412 -313.02452 -313.02452 4.4177862e-08 7.698829e-06 -5.5367767e-06 -2.0295187e-06 -313.02452 0 Loop time of 0.490544 on 1 procs for 29 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 = -313.024515668 -313.024515668 -313.024515668 Force two-norm initial, final = 4.27397e-07 1.69078e-08 Force max component initial, final = 2.65914e-07 9.34233e-09 Final line search alpha, max atom move = 1 9.34233e-09 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46391 | 0.46391 | 0.46391 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Other | | 0.02502 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27412 -313.02452 -313.02452 6.6384716e-05 0.00022740859 -7.7608377e-05 4.9353938e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27412 -313.02452 -313.02452 6.6384716e-05 0.00022740859 -7.7608377e-05 4.9353938e-05 -313.02452 0 27500 -313.02452 -313.02452 -1.6584228e-09 -6.5827449e-09 -4.0431272e-09 5.6506038e-09 -313.02452 0 27600 -313.02452 -313.02452 -2.9460856e-09 -1.5207532e-09 -3.2368359e-09 -4.0806676e-09 -313.02452 0 27630 -313.02452 -313.02452 6.207072e-09 4.2223011e-09 1.3382396e-08 1.0165186e-09 -313.02452 0 Loop time of 3.59698 on 1 procs for 218 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515646 -313.024515646 -313.024515646 Force two-norm initial, final = 4.34864e-07 1.73202e-11 Force max component initial, final = 2.75954e-07 1.62392e-11 Final line search alpha, max atom move = 1 1.62392e-11 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2414 | 3.2414 | 3.2414 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084569 | 0.084569 | 0.084569 | 0.0 | 2.35 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.58 Other | | 0.2502 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27630 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27630 -313.02452 -313.02452 6.6326172e-05 0.00021986151 -7.2151235e-05 5.1268237e-05 -313.02452 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27630 -313.02452 -313.02452 6.6326172e-05 0.00021986151 -7.2151235e-05 5.1268237e-05 -313.02452 0 27633 -313.02452 -313.02452 -1.192713e-05 0.00016484162 0.00022832755 -0.00042895056 -313.02452 0 Loop time of 0.0708971 on 1 procs for 3 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515625 -313.024515625 -313.024515625 Force two-norm initial, final = 4.2785e-07 6.31833e-07 Force max component initial, final = 2.66796e-07 5.2052e-07 Final line search alpha, max atom move = 1 5.2052e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070166 | 0.070166 | 0.070166 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.01 Other | | 0.000535 | | | 0.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27633 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27633 -313.02452 -313.02452 5.4372051e-05 0.00038484663 0.00015606935 -0.00037779983 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27633 -313.02452 -313.02452 5.4372051e-05 0.00038484663 0.00015606935 -0.00037779983 -313.02452 0 27653 -313.02452 -313.02452 -4.9217979e-06 5.7044923e-05 0.00012139738 -0.0001932077 -313.02452 0 Loop time of 0.330094 on 1 procs for 20 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515604 -313.024515604 -313.024515604 Force two-norm initial, final = 7.63228e-07 2.86934e-07 Force max component initial, final = 4.67001e-07 2.34453e-07 Final line search alpha, max atom move = 1 2.34453e-07 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2892 | 0.2892 | 0.2892 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 6.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.01 Other | | 0.01943 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27653 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27653 -313.02452 -313.02452 6.1356706e-05 0.0002771976 4.9046051e-05 -0.00014217353 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27653 -313.02452 -313.02452 6.1356706e-05 0.0002771976 4.9046051e-05 -0.00014217353 -313.02452 0 27694 -313.02452 -313.02452 -2.5009209e-06 -2.6479413e-06 -2.4279094e-06 -2.426912e-06 -313.02452 0 Loop time of 0.661559 on 1 procs for 41 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 = -313.024515583 -313.024515583 -313.024515583 Force two-norm initial, final = 4.97667e-07 3.32431e-08 Force max component initial, final = 3.36372e-07 8.09087e-09 Final line search alpha, max atom move = 1 8.09087e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63649 | 0.63649 | 0.63649 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018367 | 0.018367 | 0.018367 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Other | | 0.006607 | | | 1.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27694 -313.02452 -313.02452 6.3757064e-05 0.00021765238 -7.4872215e-05 4.8491031e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27694 -313.02452 -313.02452 6.3757064e-05 0.00021765238 -7.4872215e-05 4.8491031e-05 -313.02452 0 27700 -313.02452 -313.02452 0.00034522929 0.00043139854 0.00028319061 0.00032109871 -313.02452 0 27800 -313.02452 -313.02452 1.192466e-09 6.7529433e-10 -9.0098675e-09 1.1911971e-08 -313.02452 0 27848 -313.02452 -313.02452 2.2436486e-09 -2.2349749e-09 1.7176346e-10 8.7941572e-09 -313.02452 0 Loop time of 2.53807 on 1 procs for 154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515562 -313.024515562 -313.024515562 Force two-norm initial, final = 4.27835e-07 2.49209e-11 Force max component initial, final = 2.64116e-07 1.06715e-11 Final line search alpha, max atom move = 1 1.06715e-11 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3908 | 2.3908 | 2.3908 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079381 | 0.0079381 | 0.0079381 | 0.0 | 0.31 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.016573 | 0.016573 | 0.016573 | 0.0 | 0.65 Other | | 0.1227 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27848 -313.02452 -313.02452 6.623959e-05 0.0002204458 -7.2537308e-05 5.0810273e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27848 -313.02452 -313.02452 6.623959e-05 0.0002204458 -7.2537308e-05 5.0810273e-05 -313.02452 0 27900 -313.02452 -313.02452 1.3550421e-06 2.1985051e-05 -2.1442845e-05 3.5229208e-06 -313.02452 0 27967 -313.02452 -313.02452 -2.0641632e-09 -5.4118873e-09 -3.0876251e-09 2.3070229e-09 -313.02452 0 Loop time of 1.97138 on 1 procs for 119 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 = -313.024515541 -313.024515541 -313.024515541 Force two-norm initial, final = 4.28333e-07 1.1037e-11 Force max component initial, final = 2.67505e-07 6.56718e-12 Final line search alpha, max atom move = 1 6.56718e-12 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8322 | 1.8322 | 1.8322 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067189 | 0.067189 | 0.067189 | 0.0 | 3.41 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Other | | 0.07173 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27967 -313.02452 -313.02452 6.6214632e-05 0.00022059033 -7.2633733e-05 5.0687297e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 27967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27967 -313.02452 -313.02452 6.6214632e-05 0.00022059033 -7.2633733e-05 5.0687297e-05 -313.02452 0 28000 -313.02452 -313.02452 -3.070787e-07 -6.5291281e-07 -3.0847381e-07 4.015053e-08 -313.02452 0 28100 -313.02452 -313.02452 6.7873545e-09 1.9954772e-09 8.7313109e-09 9.6352755e-09 -313.02452 0 28104 -313.02452 -313.02452 -2.0001905e-09 -6.3334236e-09 -8.6191511e-10 1.1947672e-09 -313.02452 0 Loop time of 2.25556 on 1 procs for 137 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451552 -313.02451552 -313.02451552 Force two-norm initial, final = 4.28447e-07 1.09213e-11 Force max component initial, final = 2.67681e-07 7.68545e-12 Final line search alpha, max atom move = 1 7.68545e-12 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0801 | 2.0801 | 2.0801 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076196 | 0.076196 | 0.076196 | 0.0 | 3.38 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Other | | 0.0989 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28104 -313.02452 -313.02452 6.6194177e-05 0.00022073724 -7.27246e-05 5.056989e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 28104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28104 -313.02452 -313.02452 6.6194177e-05 0.00022073724 -7.27246e-05 5.056989e-05 -313.02452 0 28200 -313.02452 -313.02452 -2.7730704e-08 -4.4999859e-08 -1.0148319e-08 -2.8043935e-08 -313.02452 0 28210 -313.02452 -313.02452 -1.5070557e-10 1.8938809e-08 -1.6473525e-08 -2.9174009e-09 -313.02452 0 Loop time of 1.75574 on 1 procs for 106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515499 -313.024515499 -313.024515499 Force two-norm initial, final = 4.28565e-07 7.45225e-11 Force max component initial, final = 2.67859e-07 2.29818e-11 Final line search alpha, max atom move = 1 2.29818e-11 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6398 | 1.6398 | 1.6398 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042045 | 0.042045 | 0.042045 | 0.0 | 2.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Other | | 0.07365 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28210 -313.02452 -313.02452 6.617534e-05 0.00022091008 -7.2833427e-05 5.0449366e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 28210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28210 -313.02452 -313.02452 6.617534e-05 0.00022091008 -7.2833427e-05 5.0449366e-05 -313.02452 0 28300 -313.02452 -313.02452 4.8197025e-08 6.0892012e-08 4.8978444e-08 3.472062e-08 -313.02452 0 28363 -313.02452 -313.02452 -2.2862358e-08 -1.5495806e-08 1.7455608e-09 -5.4836829e-08 -313.02452 0 Loop time of 2.53496 on 1 procs for 153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515477 -313.024515477 -313.024515477 Force two-norm initial, final = 4.28708e-07 6.9782e-11 Force max component initial, final = 2.68069e-07 6.65431e-11 Final line search alpha, max atom move = 1 6.65431e-11 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2987 | 2.2987 | 2.2987 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060777 | 0.060777 | 0.060777 | 0.0 | 2.40 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Other | | 0.1751 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28363 -313.02452 -313.02452 6.6131943e-05 0.0002210233 -7.2908384e-05 5.0280911e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 28363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28363 -313.02452 -313.02452 6.6131943e-05 0.0002210233 -7.2908384e-05 5.0280911e-05 -313.02452 0 28400 -313.02452 -313.02452 7.8986226e-07 2.7670379e-05 -6.6130263e-05 4.082947e-05 -313.02452 0 28500 -313.02452 -313.02452 5.4004819e-09 6.476081e-09 1.8428337e-08 -8.7029718e-09 -313.02452 0 28554 -313.02452 -313.02452 -1.8405498e-09 -4.4807079e-09 5.1046849e-10 -1.5514099e-09 -313.02452 0 Loop time of 3.12757 on 1 procs for 191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515456 -313.024515456 -313.024515456 Force two-norm initial, final = 4.28788e-07 8.12017e-12 Force max component initial, final = 2.68206e-07 5.43722e-12 Final line search alpha, max atom move = 1 5.43722e-12 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9123 | 2.9123 | 2.9123 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030111 | 0.030111 | 0.030111 | 0.0 | 0.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.01 Other | | 0.1846 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28554 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28554 -313.02452 -313.02452 6.6132473e-05 0.00022118202 -7.3002498e-05 5.0217896e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 28554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28554 -313.02452 -313.02452 6.6132473e-05 0.00022118202 -7.3002498e-05 5.0217896e-05 -313.02452 0 28600 -313.02452 -313.02452 -6.5759497e-05 -6.1563069e-05 -6.9554923e-05 -6.61605e-05 -313.02452 0 28700 -313.02452 -313.02452 4.1939069e-08 8.4582481e-08 5.2034247e-08 -1.0799523e-08 -313.02452 0 28786 -313.02452 -313.02452 -6.6711961e-09 -1.5354593e-08 7.4334098e-10 -5.4023364e-09 -313.02452 0 Loop time of 3.80926 on 1 procs for 232 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515435 -313.024515435 -313.024515435 Force two-norm initial, final = 4.28926e-07 2.29633e-11 Force max component initial, final = 2.68399e-07 1.86324e-11 Final line search alpha, max atom move = 1 1.86324e-11 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5645 | 3.5645 | 3.5645 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072936 | 0.072936 | 0.072936 | 0.0 | 1.91 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.01 Other | | 0.1712 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28786 -313.02452 -313.02452 6.6106965e-05 0.00022131895 -7.3095675e-05 5.0097616e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 28786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28786 -313.02452 -313.02452 6.6106965e-05 0.00022131895 -7.3095675e-05 5.0097616e-05 -313.02452 0 28800 -313.02452 -313.02452 -3.1768094e-07 1.7174859e-05 -0.00010297016 8.4842261e-05 -313.02452 0 28883 -313.02452 -313.02452 -1.6101644e-07 -1.3205425e-07 -1.8073223e-07 -1.7026285e-07 -313.02452 0 Loop time of 1.59665 on 1 procs for 97 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515414 -313.024515414 -313.024515414 Force two-norm initial, final = 4.2904e-07 3.41978e-10 Force max component initial, final = 2.68565e-07 2.19314e-10 Final line search alpha, max atom move = 1 2.19314e-10 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4742 | 1.4742 | 1.4742 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050771 | 0.0050771 | 0.0050771 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Other | | 0.1171 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28883 -313.02452 -313.02452 6.5931951e-05 0.00022134994 -7.3370332e-05 4.9816243e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 28883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28883 -313.02452 -313.02452 6.5931951e-05 0.00022134994 -7.3370332e-05 4.9816243e-05 -313.02452 0 28900 -313.02452 -313.02452 -3.5935919e-06 -3.3950218e-06 -3.812646e-06 -3.573108e-06 -313.02452 0 29000 -313.02452 -313.02452 1.6656988e-08 -3.9461443e-09 4.5995182e-08 7.9219278e-09 -313.02452 0 29100 -313.02452 -313.02452 1.0653504e-08 1.7097248e-08 1.1665927e-08 3.1973356e-09 -313.02452 0 29111 -313.02452 -313.02452 7.0557244e-09 1.2448079e-08 1.6796271e-08 -8.0771768e-09 -313.02452 0 Loop time of 3.75373 on 1 procs for 228 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515393 -313.024515393 -313.024515393 Force two-norm initial, final = 4.29088e-07 3.07253e-11 Force max component initial, final = 2.68602e-07 2.03818e-11 Final line search alpha, max atom move = 1 2.03818e-11 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.53 | 3.53 | 3.53 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052433 | 0.052433 | 0.052433 | 0.0 | 1.40 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.01 Other | | 0.1706 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29111 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29111 -313.02452 -313.02452 6.6079399e-05 0.00022164208 -7.3265877e-05 4.9861999e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 29111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29111 -313.02452 -313.02452 6.6079399e-05 0.00022164208 -7.3265877e-05 4.9861999e-05 -313.02452 0 29200 -313.02452 -313.02452 5.8656703e-09 1.2482972e-08 4.0886598e-09 1.0253793e-09 -313.02452 0 29254 -313.02452 -313.02452 -5.4850495e-09 -1.2960407e-08 -5.0326012e-09 1.5378599e-09 -313.02452 0 Loop time of 2.35137 on 1 procs for 143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515372 -313.024515372 -313.024515372 Force two-norm initial, final = 4.29297e-07 1.96308e-11 Force max component initial, final = 2.68957e-07 1.57271e-11 Final line search alpha, max atom move = 1 1.57271e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.207 | 2.207 | 2.207 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048041 | 0.048041 | 0.048041 | 0.0 | 2.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Other | | 0.09593 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29254 -313.02452 -313.02452 6.6046268e-05 0.00022176442 -7.3380927e-05 4.9755314e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 29254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29254 -313.02452 -313.02452 6.6046268e-05 0.00022176442 -7.3380927e-05 4.9755314e-05 -313.02452 0 29300 -313.02452 -313.02452 4.2358642e-08 -1.6666996e-07 -2.1100116e-07 5.0474705e-07 -313.02452 0 29374 -313.02452 -313.02452 -3.7421443e-09 -6.8481443e-09 -4.047443e-09 -3.3084572e-10 -313.02452 0 Loop time of 1.97383 on 1 procs for 120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515351 -313.024515351 -313.024515351 Force two-norm initial, final = 4.29403e-07 1.46556e-11 Force max component initial, final = 2.69105e-07 8.31005e-12 Final line search alpha, max atom move = 1 8.31005e-12 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8343 | 1.8343 | 1.8343 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067216 | 0.067216 | 0.067216 | 0.0 | 3.41 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Other | | 0.07202 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29374 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29374 -313.02452 -313.02452 6.6027297e-05 0.0002219182 -7.34732e-05 4.9636887e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 29374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29374 -313.02452 -313.02452 6.6027297e-05 0.0002219182 -7.34732e-05 4.9636887e-05 -313.02452 0 29400 -313.02452 -313.02452 6.1911999e-06 1.6646198e-05 1.2243609e-06 7.0304042e-07 -313.02452 0 29442 -313.02452 -313.02452 8.3580267e-08 -2.7784818e-08 1.384017e-07 1.4012392e-07 -313.02452 0 Loop time of 1.1285 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.024515331 -313.024515331 -313.024515331 Force two-norm initial, final = 4.2953e-07 1.6445e-09 Force max component initial, final = 2.69292e-07 4.82038e-10 Final line search alpha, max atom move = 0.5 2.41019e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003505 | 0.003505 | 0.003505 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Other | | 0.03116 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29442 -313.02452 -313.02452 6.6094104e-05 0.00022204496 -7.3423723e-05 4.9661076e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 29442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29442 -313.02452 -313.02452 6.6094104e-05 0.00022204496 -7.3423723e-05 4.9661076e-05 -313.02452 0 29500 -313.02452 -313.02452 3.8765827e-05 3.8321401e-05 3.8958215e-05 3.9017864e-05 -313.02452 0 29600 -313.02452 -313.02452 1.1243614e-08 1.508779e-08 2.1625581e-08 -2.9825298e-09 -313.02452 0 29700 -313.02452 -313.02452 5.4664374e-09 8.9250816e-09 2.1891506e-09 5.28508e-09 -313.02452 0 29725 -313.02452 -313.02452 -2.5282016e-09 -2.2883168e-09 -2.3565311e-09 -2.9397569e-09 -313.02452 0 Loop time of 4.6558 on 1 procs for 283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.02451531 -313.02451531 -313.02451531 Force two-norm initial, final = 4.29608e-07 7.40247e-12 Force max component initial, final = 2.69446e-07 3.56732e-12 Final line search alpha, max atom move = 1 3.56732e-12 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4653 | 4.4653 | 4.4653 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071525 | 0.071525 | 0.071525 | 0.0 | 1.54 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.01 Other | | 0.1182 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29725 -313.02452 -313.02452 6.5987236e-05 0.00022221808 -7.3657935e-05 4.9401559e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 29725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29725 -313.02452 -313.02452 6.5987236e-05 0.00022221808 -7.3657935e-05 4.9401559e-05 -313.02452 0 29800 -313.02452 -313.02452 -1.7112907e-06 -3.5951726e-06 -4.415113e-06 2.8764135e-06 -313.02452 0 29818 -313.02452 -313.02452 2.8044581e-10 4.0486313e-09 2.7886316e-09 -5.9959255e-09 -313.02452 0 Loop time of 1.54153 on 1 procs for 93 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 = -313.024515289 -313.024515289 -313.024515289 Force two-norm initial, final = 4.29775e-07 2.80956e-11 Force max component initial, final = 2.69656e-07 7.2759e-12 Final line search alpha, max atom move = 1 7.2759e-12 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4035 | 1.4035 | 1.4035 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 1.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Other | | 0.1166 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29818 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29818 -313.02452 -313.02452 6.5969396e-05 0.00022237203 -7.3745786e-05 4.9281944e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 29818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29818 -313.02452 -313.02452 6.5969396e-05 0.00022237203 -7.3745786e-05 4.9281944e-05 -313.02452 0 29861 -313.02452 -313.02452 1.216935e-06 -6.5706769e-06 9.7162517e-06 5.0523019e-07 -313.02452 0 Loop time of 0.724087 on 1 procs for 43 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515268 -313.024515268 -313.024515268 Force two-norm initial, final = 4.29897e-07 2.29963e-08 Force max component initial, final = 2.69843e-07 1.17904e-08 Final line search alpha, max atom move = 1 1.17904e-08 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69446 | 0.69446 | 0.69446 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Other | | 0.02723 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29861 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29861 -313.02452 -313.02452 6.7165418e-05 0.00021594512 -6.4125625e-05 4.9676758e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 29861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29861 -313.02452 -313.02452 6.7165418e-05 0.00021594512 -6.4125625e-05 4.9676758e-05 -313.02452 0 29875 -313.02452 -313.02452 -1.220389e-07 -2.4157098e-05 -7.8867265e-05 0.00010265825 -313.02452 0 Loop time of 0.235789 on 1 procs for 14 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 = -313.024515247 -313.024515247 -313.024515247 Force two-norm initial, final = 4.23151e-07 1.61804e-07 Force max component initial, final = 2.62044e-07 1.24573e-07 Final line search alpha, max atom move = 1 1.24573e-07 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21241 | 0.21241 | 0.21241 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Other | | 0.02259 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29875 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29875 -313.02452 -313.02452 6.5805826e-05 0.00019850638 -0.00015280237 0.00015171347 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 29875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29875 -313.02452 -313.02452 6.5805826e-05 0.00019850638 -0.00015280237 0.00015171347 -313.02452 0 29900 -313.02452 -313.02452 0.00012993232 0.00012813875 0.00013092533 0.00013073286 -313.02452 0 29966 -313.02452 -313.02452 -4.1171813e-09 4.2152417e-08 -1.0336569e-07 4.886173e-08 -313.02452 0 Loop time of 1.50173 on 1 procs for 91 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515226 -313.024515226 -313.024515226 Force two-norm initial, final = 4.76851e-07 1.49137e-10 Force max component initial, final = 2.40882e-07 1.25432e-10 Final line search alpha, max atom move = 1 1.25432e-10 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4213 | 1.4213 | 1.4213 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024991 | 0.024991 | 0.024991 | 0.0 | 1.66 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Other | | 0.05523 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29966 -313.02452 -313.02452 6.5903185e-05 0.00022285331 -7.4131335e-05 4.8987583e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 29966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29966 -313.02452 -313.02452 6.5903185e-05 0.00022285331 -7.4131335e-05 4.8987583e-05 -313.02452 0 30000 -313.02452 -313.02452 -6.0345045e-09 -6.9923614e-06 -5.7277172e-06 1.2701975e-05 -313.02452 0 30075 -313.02452 -313.02452 -6.6628439e-09 6.6738833e-08 -7.5284133e-08 -1.1443231e-08 -313.02452 0 Loop time of 1.7853 on 1 procs for 109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515205 -313.024515205 -313.024515205 Force two-norm initial, final = 4.30328e-07 1.60793e-10 Force max component initial, final = 2.70427e-07 9.13553e-11 Final line search alpha, max atom move = 1 9.13553e-11 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6397 | 1.6397 | 1.6397 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 1.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Other | | 0.1194 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30075 -313.02452 -313.02452 6.5879981e-05 0.0002230256 -7.4196501e-05 4.8810843e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30075 -313.02452 -313.02452 6.5879981e-05 0.0002230256 -7.4196501e-05 4.8810843e-05 -313.02452 0 30088 -313.02452 -313.02452 1.6773275e-05 0.00017372842 -3.3354216e-05 -9.005438e-05 -313.02452 0 Loop time of 0.212989 on 1 procs for 13 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 = -313.024515185 -313.024515185 -313.024515185 Force two-norm initial, final = 4.30458e-07 2.41969e-07 Force max component initial, final = 2.70636e-07 2.10815e-07 Final line search alpha, max atom move = 1 2.10815e-07 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21012 | 0.21012 | 0.21012 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Other | | 0.00214 | | | 1.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30088 -313.02452 -313.02452 8.2639259e-05 0.00039683489 -0.00010756859 -4.1348523e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30088 -313.02452 -313.02452 8.2639259e-05 0.00039683489 -0.00010756859 -4.1348523e-05 -313.02452 0 30100 -313.02452 -313.02452 1.3068296e-05 1.3191478e-05 1.2776723e-05 1.3236687e-05 -313.02452 0 30189 -313.02452 -313.02452 5.2067674e-09 1.8042893e-09 -2.3237214e-10 1.4048385e-08 -313.02452 0 Loop time of 1.66821 on 1 procs for 101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515164 -313.024515164 -313.024515164 Force two-norm initial, final = 5.93764e-07 2.79148e-11 Force max component initial, final = 4.81549e-07 1.70474e-11 Final line search alpha, max atom move = 1 1.70474e-11 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025503 | 0.025503 | 0.025503 | 0.0 | 1.53 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Other | | 0.1135 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30189 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30189 -313.02452 -313.02452 6.5850571e-05 0.00022325602 -7.430785e-05 4.8603546e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30189 -313.02452 -313.02452 6.5850571e-05 0.00022325602 -7.430785e-05 4.8603546e-05 -313.02452 0 30200 -313.02452 -313.02452 -6.2654852e-05 -6.4697795e-05 -6.2566459e-05 -6.0700303e-05 -313.02452 0 30204 -313.02452 -313.02452 -3.9674275e-08 -5.2526924e-06 9.1651742e-06 -4.0315046e-06 -313.02452 0 Loop time of 0.259317 on 1 procs for 15 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515143 -313.024515143 -313.024515143 Force two-norm initial, final = 4.30632e-07 3.03532e-08 Force max component initial, final = 2.70915e-07 1.11217e-08 Final line search alpha, max atom move = 1 1.11217e-08 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21528 | 0.21528 | 0.21528 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 8.16 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.01 Other | | 0.0228 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30204 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30204 -313.02452 -313.02452 6.5785081e-05 0.00021814915 -6.5235584e-05 4.444168e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30204 -313.02452 -313.02452 6.5785081e-05 0.00021814915 -6.5235584e-05 4.444168e-05 -313.02452 0 30217 -313.02452 -313.02452 -8.1423979e-08 4.4502242e-07 -3.8679104e-05 3.798981e-05 -313.02452 0 Loop time of 0.212892 on 1 procs for 13 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515122 -313.024515122 -313.024515122 Force two-norm initial, final = 4.24757e-07 7.79e-08 Force max component initial, final = 2.64718e-07 4.69361e-08 Final line search alpha, max atom move = 1 4.69361e-08 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19377 | 0.19377 | 0.19377 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.01 Other | | 0.01841 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30217 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30217 -313.02452 -313.02452 6.5722648e-05 0.00022399456 -0.00011317307 8.6346454e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30217 -313.02452 -313.02452 6.5722648e-05 0.00022399456 -0.00011317307 8.6346454e-05 -313.02452 0 30300 -313.02452 -313.02452 -6.9634234e-08 -1.0846333e-07 -9.0730323e-08 -9.7090486e-09 -313.02452 0 30321 -313.02452 -313.02452 9.9725534e-09 7.6848857e-10 9.013753e-09 2.0135419e-08 -313.02452 0 Loop time of 1.71401 on 1 procs for 104 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 = -313.024515101 -313.024515101 -313.024515101 Force two-norm initial, final = 4.5135e-07 2.90759e-11 Force max component initial, final = 2.71812e-07 2.44338e-11 Final line search alpha, max atom move = 1 2.44338e-11 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5942 | 1.5942 | 1.5942 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025735 | 0.025735 | 0.025735 | 0.0 | 1.50 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Other | | 0.09375 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30321 -313.02452 -313.02452 6.5793522e-05 0.00022369798 -7.4577858e-05 4.8260443e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30321 -313.02452 -313.02452 6.5793522e-05 0.00022369798 -7.4577858e-05 4.8260443e-05 -313.02452 0 30322 -313.02452 -313.02452 -0.00018799494 -0.00029893748 -0.00010446085 -0.0001605865 -313.02452 0 Loop time of 0.024534 on 1 procs for 1 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 = -313.024515081 -313.024515081 -313.024515081 Force two-norm initial, final = 4.30998e-07 5.31084e-07 Force max component initial, final = 2.71452e-07 3.62753e-07 Final line search alpha, max atom move = 1 3.62753e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024238 | 0.024238 | 0.024238 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.02 Other | | 0.0002141 | | | 0.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30322 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30322 -313.02452 -313.02452 -0.00012223205 -7.509252e-05 -0.00017914086 -0.00011246278 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30322 -313.02452 -313.02452 -0.00012223205 -7.509252e-05 -0.00017914086 -0.00011246278 -313.02452 0 30400 -313.02452 -313.02452 1.1074346e-07 -2.1612289e-08 2.9985274e-07 5.3989938e-08 -313.02452 0 30487 -313.02452 -313.02452 5.2505172e-09 1.0967904e-09 2.4111589e-08 -9.4568282e-09 -313.02452 0 Loop time of 2.72702 on 1 procs for 165 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 = -313.02451506 -313.02451506 -313.02451506 Force two-norm initial, final = 6.8402e-07 3.27411e-11 Force max component initial, final = 2.53695e-07 2.92588e-11 Final line search alpha, max atom move = 1 2.92588e-11 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5087 | 2.5087 | 2.5087 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028871 | 0.028871 | 0.028871 | 0.0 | 1.06 Output | 0.0204 | 0.0204 | 0.0204 | 0.0 | 0.75 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.01 Other | | 0.1687 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30487 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30487 -313.02452 -313.02452 6.5747449e-05 0.00022399379 -7.4749311e-05 4.7997863e-05 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30487 -313.02452 -313.02452 6.5747449e-05 0.00022399379 -7.4749311e-05 4.7997863e-05 -313.02452 0 30500 -313.02452 -313.02452 7.7179343e-05 0.00021936606 -7.7721294e-06 1.9944103e-05 -313.02452 0 30600 -313.02452 -313.02452 2.260494e-08 2.2544486e-08 3.4545143e-08 1.0725191e-08 -313.02452 0 30700 -313.02452 -313.02452 1.2436929e-09 -2.7843979e-10 -3.0954453e-08 3.4963971e-08 -313.02452 0 30800 -313.02452 -313.02452 4.9403842e-09 -1.097349e-09 1.044799e-08 5.470511e-09 -313.02452 0 30846 -313.02452 -313.02452 -7.0246069e-10 5.3383915e-10 -1.1115977e-09 -1.5296235e-09 -313.02452 0 Loop time of 5.94068 on 1 procs for 359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515039 -313.024515039 -313.024515039 Force two-norm initial, final = 4.31235e-07 2.87873e-12 Force max component initial, final = 2.71811e-07 1.85616e-12 Final line search alpha, max atom move = 1 1.85616e-12 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5825 | 5.5825 | 5.5825 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055323 | 0.055323 | 0.055323 | 0.0 | 0.93 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.01 Other | | 0.3018 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30846 -313.02452 -313.02452 6.5720832e-05 0.0002241408 -7.4867637e-05 4.7889337e-05 -313.02452 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30846 -313.02452 -313.02452 6.5720832e-05 0.0002241408 -7.4867637e-05 4.7889337e-05 -313.02452 0 30900 -313.02452 -313.02452 2.2176424e-05 2.7182022e-05 1.6584208e-05 2.2763042e-05 -313.02452 0 30956 -313.02452 -313.02452 -5.1580731e-09 -9.2514363e-09 -6.7847094e-09 5.6192626e-10 -313.02452 0 Loop time of 1.81533 on 1 procs for 110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024515019 -313.024515019 -313.024515019 Force two-norm initial, final = 4.31365e-07 3.49778e-11 Force max component initial, final = 2.71989e-07 1.12264e-11 Final line search alpha, max atom move = 1 1.12264e-11 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6532 | 1.6532 | 1.6532 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005733 | 0.005733 | 0.005733 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Other | | 0.1561 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30956 -313.02451 -313.02451 6.5695746e-05 0.00022427879 -7.4966618e-05 4.7775069e-05 -313.02451 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 30956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30956 -313.02451 -313.02451 6.5695746e-05 0.00022427879 -7.4966618e-05 4.7775069e-05 -313.02451 0 31000 -313.02451 -313.02451 1.59143e-06 5.7839208e-05 -6.3052249e-05 9.987331e-06 -313.02451 0 31022 -313.02451 -313.02451 -3.7149677e-06 -7.176524e-06 -5.3733798e-06 1.4050007e-06 -313.02451 0 Loop time of 1.08471 on 1 procs for 66 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 = -313.024514998 -313.024514998 -313.024514998 Force two-norm initial, final = 4.31485e-07 1.11426e-08 Force max component initial, final = 2.72156e-07 8.70853e-09 Final line search alpha, max atom move = 1 8.70853e-09 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Other | | 0.05125 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31022 -313.02451 -313.02451 6.19653e-05 0.0002172593 -8.0426384e-05 4.9062985e-05 -313.02451 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 31022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31022 -313.02451 -313.02451 6.19653e-05 0.0002172593 -8.0426384e-05 4.9062985e-05 -313.02451 0 31100 -313.02451 -313.02451 -8.2057066e-08 4.5965106e-07 -6.9348065e-07 -1.2341611e-08 -313.02451 0 31200 -313.02451 -313.02451 -1.5552818e-09 8.0163129e-10 -2.6575503e-10 -5.2017218e-09 -313.02451 0 31204 -313.02451 -313.02451 -2.8070964e-09 -3.8771388e-09 -4.628873e-10 -4.081263e-09 -313.02451 0 Loop time of 3.01485 on 1 procs for 182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024514977 -313.024514977 -313.024514977 Force two-norm initial, final = 4.27742e-07 7.57722e-12 Force max component initial, final = 2.63639e-07 4.95251e-12 Final line search alpha, max atom move = 1 4.95251e-12 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8047 | 2.8047 | 2.8047 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050011 | 0.050011 | 0.050011 | 0.0 | 1.66 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Other | | 0.1597 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31204 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31204 -313.02451 -313.02451 6.5656884e-05 0.00022457951 -7.5146599e-05 4.7537743e-05 -313.02451 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 31204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31204 -313.02451 -313.02451 6.5656884e-05 0.00022457951 -7.5146599e-05 4.7537743e-05 -313.02451 0 31297 -313.02451 -313.02451 -3.3847769e-08 4.2533059e-08 -5.356435e-08 -9.0512017e-08 -313.02451 0 Loop time of 1.55214 on 1 procs for 93 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024514957 -313.024514957 -313.024514957 Force two-norm initial, final = 4.3173e-07 1.38773e-10 Force max component initial, final = 2.72521e-07 1.09834e-10 Final line search alpha, max atom move = 1 1.09834e-10 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048077 | 0.0048077 | 0.0048077 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Other | | 0.07593 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31297 -313.02451 -313.02451 6.5605231e-05 0.00022477379 -7.5292754e-05 4.733466e-05 -313.02451 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 31297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31297 -313.02451 -313.02451 6.5605231e-05 0.00022477379 -7.5292754e-05 4.733466e-05 -313.02451 0 31300 -313.02451 -313.02451 -1.5433708e-05 0.00017651561 0.00026105496 -0.00048387169 -313.02451 0 31400 -313.02451 -313.02451 8.2667578e-09 1.0057166e-08 2.860925e-08 -1.3866143e-08 -313.02451 0 31452 -313.02451 -313.02451 -6.0392006e-09 -7.173775e-09 -8.248234e-09 -2.6955928e-09 -313.02451 0 Loop time of 2.56766 on 1 procs for 155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024514936 -313.024514936 -313.024514936 Force two-norm initial, final = 4.31887e-07 1.39762e-11 Force max component initial, final = 2.72757e-07 1.0009e-11 Final line search alpha, max atom move = 1 1.0009e-11 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4328 | 2.4328 | 2.4328 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069175 | 0.069175 | 0.069175 | 0.0 | 2.69 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Other | | 0.06528 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31452 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31452 -313.02451 -313.02451 6.5612365e-05 0.00022487154 -7.5340577e-05 4.7306128e-05 -313.02451 0 Loop time of 1.28746e-05 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 | | 1.287e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 31452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31452 -313.02451 -313.02451 6.5612365e-05 0.00022487154 -7.5340577e-05 4.7306128e-05 -313.02451 0 31489 -313.02451 -313.02451 -1.1383112e-06 -5.1840658e-06 3.0923272e-06 -1.323195e-06 -313.02451 0 Loop time of 0.614545 on 1 procs for 37 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 = -313.024514916 -313.024514916 -313.024514916 Force two-norm initial, final = 4.31976e-07 1.50782e-08 Force max component initial, final = 2.72876e-07 6.29073e-09 Final line search alpha, max atom move = 1 6.29073e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54968 | 0.54968 | 0.54968 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022229 | 0.022229 | 0.022229 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Other | | 0.04256 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31489 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31489 -313.02451 -313.02451 6.4459469e-05 0.00021984253 -7.2333349e-05 4.5869223e-05 -313.02451 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 31489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31489 -313.02451 -313.02451 6.4459469e-05 0.00021984253 -7.2333349e-05 4.5869223e-05 -313.02451 0 31500 -313.02451 -313.02451 -0.00016833389 -0.00017092853 -0.00016936339 -0.00016470976 -313.02451 0 31600 -313.02451 -313.02451 2.5367899e-08 3.7671713e-09 1.8913052e-08 5.3423473e-08 -313.02451 0 31636 -313.02451 -313.02451 1.7249324e-11 2.6238272e-10 -8.0652714e-10 5.958924e-10 -313.02451 0 Loop time of 2.42867 on 1 procs for 147 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 = -313.024514895 -313.024514895 -313.024514895 Force two-norm initial, final = 4.27328e-07 7.58226e-12 Force max component initial, final = 2.66773e-07 1.59434e-12 Final line search alpha, max atom move = 1 1.59434e-12 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1936 | 2.1936 | 2.1936 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027904 | 0.027904 | 0.027904 | 0.0 | 1.15 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Other | | 0.2067 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31636 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31636 -313.02451 -313.02451 6.557724e-05 0.0002251745 -7.5519423e-05 4.7076643e-05 -313.02451 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 31636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31636 -313.02451 -313.02451 6.557724e-05 0.0002251745 -7.5519423e-05 4.7076643e-05 -313.02451 0 31680 -313.02451 -313.02451 1.1664907e-05 4.215664e-05 1.504831e-05 -2.2210228e-05 -313.02451 0 Loop time of 0.728462 on 1 procs for 44 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 = -313.024514875 -313.024514875 -313.024514875 Force two-norm initial, final = 4.32228e-07 6.30654e-08 Force max component initial, final = 2.73243e-07 5.1156e-08 Final line search alpha, max atom move = 1 5.1156e-08 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64587 | 0.64587 | 0.64587 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034856 | 0.034856 | 0.034856 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Other | | 0.04764 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31680 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31680 -313.02451 -313.02451 7.7221464e-05 0.00026747856 -6.0563517e-05 2.4749343e-05 -313.02451 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 31680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31680 -313.02451 -313.02451 7.7221464e-05 0.00026747856 -6.0563517e-05 2.4749343e-05 -313.02451 0 31700 -313.02451 -313.02451 -8.0306142e-06 -5.7573619e-06 -1.0435842e-05 -7.8986392e-06 -313.02451 0 31800 -313.02451 -313.02451 -2.7580069e-08 -2.2588984e-08 -4.0686946e-08 -1.9464278e-08 -313.02451 0 31831 -313.02451 -313.02451 -6.8194308e-09 -1.2783282e-08 -5.1664329e-09 -2.5085771e-09 -313.02451 0 Loop time of 2.49362 on 1 procs for 151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024514854 -313.024514854 -313.024514854 Force two-norm initial, final = 4.60904e-07 1.94401e-11 Force max component initial, final = 3.24578e-07 1.55122e-11 Final line search alpha, max atom move = 1 1.55122e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2618 | 2.2618 | 2.2618 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048586 | 0.048586 | 0.048586 | 0.0 | 1.95 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Other | | 0.1828 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31831 -313.02451 -313.02451 13.456191 36.571749 -7.5710355e-05 3.796899 -313.02451 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 31831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31831 -313.02451 -313.02451 13.456191 36.571749 -7.5710355e-05 3.796899 -313.02451 0 31900 -313.02452 -313.02452 -0.30148796 -0.34442144 -0.49613862 -0.063903818 -313.02452 0 32000 -313.02452 -313.02452 -0.05125301 -0.038612854 -0.07227513 -0.042871046 -313.02452 0 32100 -313.02452 -313.02452 -0.00029287671 -0.0010058967 -0.00069836768 0.00082563425 -313.02452 0 32148 -313.02452 -313.02452 -0.00087654444 -0.00092442211 -0.00096235951 -0.00074285169 -313.02452 0 Loop time of 5.24581 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.024514841 -313.02451573 -313.02451573 Force two-norm initial, final = 0.044659 1.87803e-06 Force max component initial, final = 0.0443789 1.16783e-06 Final line search alpha, max atom move = 1 1.16783e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9339 | 4.9339 | 4.9339 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057123 | 0.057123 | 0.057123 | 0.0 | 1.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.01 Other | | 0.254 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32148 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32148 -313.02452 -313.02452 -0.00088257123 -0.00096659281 -0.00092439982 -0.00075672105 -313.02452 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 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 : 32148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32148 -313.02452 -313.02452 -0.00088257123 -0.00096659281 -0.00092439982 -0.00075672105 -313.02452 0 32200 -313.02452 -313.02452 3.7402802e-06 3.6848647e-06 3.6563708e-06 3.879605e-06 -313.02452 0 32208 -313.02452 -313.02452 2.5873733e-06 -3.7990501e-05 9.8483139e-06 3.5904307e-05 -313.02452 0 Loop time of 0.987474 on 1 procs for 60 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 = -313.024515729 -313.024515729 -313.024515729 Force two-norm initial, final = 1.89369e-06 6.4869e-08 Force max component initial, final = 1.17296e-06 4.61013e-08 Final line search alpha, max atom move = 1 4.61013e-08 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93413 | 0.93413 | 0.93413 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 2.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Other | | 0.0298 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 217.862 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:09:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 Created orthogonal box = (0 0 0) to (4.97395 2.87171 135.995) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.63193 5.74342 7.03423 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 2 1 28 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -312.08893 -312.08893 1521.3642 -1346.4312 -1346.4312 7256.9549 -312.08893 0 100 -312.5485 -312.5485 -52.753258 -129.53673 57.412983 -86.136025 -312.5485 0 200 -312.55432 -312.55432 -14.899551 -6.6647858 -16.493676 -21.54019 -312.55432 0 300 -312.58414 -312.58414 1042.764 677.52312 690.02669 1760.7422 -312.58414 0 400 -313.12225 -313.12225 -201.74794 -364.03606 -55.451505 -185.75626 -313.12225 0 500 -313.17516 -313.17516 -1.4184978 275.28908 -250.89501 -28.649566 -313.17516 0 600 -313.19577 -313.19577 -373.70167 -341.15129 -791.25793 11.304219 -313.19577 0 700 -313.22001 -313.22001 -16.763522 2.5590013 -34.954751 -17.894816 -313.22001 0 800 -313.22615 -313.22615 4.2753588 74.097317 -54.758412 -6.5128292 -313.22615 0 900 -313.22855 -313.22855 105.87131 162.82225 24.990771 129.80092 -313.22855 0 1000 -313.23062 -313.23062 57.530344 56.296728 123.18614 -6.8918377 -313.23062 0 1100 -313.23364 -313.23364 -37.352173 -1.5769183 -59.94197 -50.537629 -313.23364 0 1200 -313.2339 -313.2339 -9.875356 16.798654 -23.120232 -23.304489 -313.2339 0 1300 -313.23438 -313.23438 -3.6212993 0.013740727 -15.738864 4.8612249 -313.23438 0 1400 -313.2344 -313.2344 -6.3307671 -5.4059806 -6.2142186 -7.3721022 -313.2344 0 1500 -313.23441 -313.23441 -1.0482309 -2.8817917 -0.63049374 0.36759284 -313.23441 0 1600 -313.23441 -313.23441 1.4183538 0.7210599 1.0311454 2.5028561 -313.23441 0 1700 -313.23441 -313.23441 2.1563228 2.2897949 3.2294342 0.94973941 -313.23441 0 1800 -313.23441 -313.23441 -0.53812755 -0.14092341 -1.443152 -0.030307225 -313.23441 0 1900 -313.23441 -313.23441 -0.89849368 -0.45864451 -1.3131263 -0.92371026 -313.23441 0 2000 -313.23442 -313.23442 -0.83039654 -1.1368537 -0.20943149 -1.1449044 -313.23442 0 2100 -313.23442 -313.23442 -0.13766005 0.085074068 -0.38324352 -0.11481068 -313.23442 0 2200 -313.23442 -313.23442 0.046708468 0.69725826 -0.00073998407 -0.55639287 -313.23442 0 2300 -313.23442 -313.23442 -0.10059234 -0.095261141 -0.15492827 -0.051587607 -313.23442 0 2400 -313.23442 -313.23442 0.010142438 0.0023403276 0.012958628 0.01512836 -313.23442 0 2500 -313.23442 -313.23442 0.000114976 -0.0023165831 0.003043226 -0.00038171487 -313.23442 0 2600 -313.23442 -313.23442 0.00012074815 0.00043022968 -0.00018176931 0.00011378408 -313.23442 0 2700 -313.23442 -313.23442 1.8642075e-05 2.0781519e-05 1.9034388e-05 1.6110318e-05 -313.23442 0 2800 -313.23442 -313.23442 1.4442478e-07 7.52681e-06 -8.0011992e-06 9.0766351e-07 -313.23442 0 2900 -313.23442 -313.23442 1.4035341e-07 6.623656e-07 -1.3149474e-06 1.073642e-06 -313.23442 0 2961 -313.23442 -313.23442 -1.4627743e-08 1.8136309e-07 -1.9527179e-07 -2.9974522e-08 -313.23442 0 Loop time of 54.0305 on 1 procs for 2961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.088926644 -313.234415737 -313.234415737 Force two-norm initial, final = 9.82108 3.58559e-10 Force max component initial, final = 8.79852 2.36107e-10 Final line search alpha, max atom move = 1 2.36107e-10 Iterations, force evaluations = 2961 5917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.713 | 44.713 | 44.713 | 0.0 | 82.76 Neigh | 5.0382 | 5.0382 | 5.0382 | 0.0 | 9.32 Comm | 1.3323 | 1.3323 | 1.3323 | 0.0 | 2.47 Output | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.945 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 1003 Dangerous builds = 614 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2961 -312.08869 -312.08869 1477.5468 1790.882 -4404.1928 7045.9514 -312.08869 0 3000 -312.62434 -312.62434 -582.12405 -2841.1846 1197.362 -102.54951 -312.62434 0 3100 -313.13745 -313.13745 -700.23826 -1969.3741 -114.16913 -17.171514 -313.13745 0 3200 -313.21432 -313.21432 74.477169 155.75202 -37.592515 105.272 -313.21432 0 3300 -313.21988 -313.21988 -35.367949 -193.00117 -6.1711552 93.068478 -313.21988 0 3400 -313.22187 -313.22187 8.9145514 10.283338 7.6570769 8.8032388 -313.22187 0 3500 -313.22305 -313.22305 -19.429176 3.3467829 -2.2585044 -59.375807 -313.22305 0 3600 -313.22328 -313.22328 -10.021466 -38.998232 4.9000789 4.033755 -313.22328 0 3700 -313.22349 -313.22349 5.7596634 11.888711 4.7102842 0.67999517 -313.22349 0 3800 -313.22364 -313.22364 -3.9584614 -7.6246362 -3.7930831 -0.45766506 -313.22364 0 3900 -313.22365 -313.22365 -3.3096481 -3.3193063 1.2736707 -7.8833088 -313.22365 0 4000 -313.22366 -313.22366 -2.8587648 -1.4375081 -3.7706167 -3.3681695 -313.22366 0 4100 -313.22369 -313.22369 9.3133456 6.6939433 20.293355 0.95273796 -313.22369 0 4200 -313.22372 -313.22372 -1.9077957 -3.4920358 3.3796353 -5.6109867 -313.22372 0 4300 -313.22376 -313.22376 2.1186725 0.38658385 6.640256 -0.67082219 -313.22376 0 4400 -313.22377 -313.22377 -0.49719666 -0.082371259 -0.91261945 -0.49659928 -313.22377 0 4500 -313.22378 -313.22378 -0.35088942 -0.31512743 -0.61991291 -0.11762792 -313.22378 0 4600 -313.22378 -313.22378 -2.4180782 -1.5914447 -0.63079731 -5.0319928 -313.22378 0 4700 -313.22378 -313.22378 -0.057960628 -0.1219634 -0.25714733 0.20522884 -313.22378 0 4800 -313.22378 -313.22378 -0.26218266 -0.7750835 0.34375466 -0.35521913 -313.22378 0 4900 -313.22379 -313.22379 -0.082878707 -0.33829209 0.58647881 -0.49682284 -313.22379 0 5000 -313.22379 -313.22379 -0.1085368 -0.70112075 0.29909548 0.076414874 -313.22379 0 5100 -313.22379 -313.22379 -1.8122339 -0.90233849 -2.4902931 -2.0440702 -313.22379 0 5200 -313.22379 -313.22379 -0.04479531 -0.67635583 -0.009990514 0.55196042 -313.22379 0 5300 -313.22379 -313.22379 0.45799044 0.19681786 0.73961501 0.43753845 -313.22379 0 5400 -313.22379 -313.22379 -0.43751034 -0.12749299 -0.74003921 -0.44499881 -313.22379 0 5500 -313.22379 -313.22379 0.007981304 0.089929636 -0.0074248888 -0.058560835 -313.22379 0 5600 -313.22379 -313.22379 0.010753332 0.037176906 -0.057130745 0.052213837 -313.22379 0 5678 -313.22379 -313.22379 -0.047239032 -0.017978617 -0.082387596 -0.041350884 -313.22379 0 Loop time of 47.8863 on 1 procs for 2717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.088694234 -313.223786123 -313.223786123 Force two-norm initial, final = 10.9069 0.000114431 Force max component initial, final = 8.5439 0.000100213 Final line search alpha, max atom move = 1 0.000100213 Iterations, force evaluations = 2717 5433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.202 | 41.202 | 41.202 | 0.0 | 86.04 Neigh | 2.8877 | 2.8877 | 2.8877 | 0.0 | 6.03 Comm | 1.1288 | 1.1288 | 1.1288 | 0.0 | 2.36 Output | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.667 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 557 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5678 -313.23373 -313.23373 47.434204 -31.646779 -59.128956 233.07835 -313.23373 0 5700 -313.23384 -313.23384 6.3133402 -0.49564909 7.338098 12.097572 -313.23384 0 5800 -313.23387 -313.23387 -1.3565713 -5.4225944 0.032255016 1.3206256 -313.23387 0 5900 -313.23387 -313.23387 1.0293441 3.6057001 -0.54577992 0.028112065 -313.23387 0 6000 -313.23388 -313.23388 -0.47239808 -0.84313099 1.1145865 -1.6886497 -313.23388 0 6100 -313.23388 -313.23388 0.25031216 0.065625211 0.010032371 0.67527889 -313.23388 0 6200 -313.23388 -313.23388 -0.21093002 -0.29999348 -0.23613809 -0.096658472 -313.23388 0 6300 -313.23388 -313.23388 0.47389762 0.35932539 0.52873264 0.53363482 -313.23388 0 6400 -313.23388 -313.23388 0.00035137212 -0.00022972937 0.00072052341 0.00056332232 -313.23388 0 6500 -313.23388 -313.23388 2.7720315e-07 3.7144617e-07 3.9190985e-07 6.8253442e-08 -313.23388 0 6589 -313.23388 -313.23388 -1.4651216e-08 -3.4828994e-08 8.6418091e-09 -1.7766464e-08 -313.23388 0 Loop time of 15.2826 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.233729433 -313.23387579 -313.23387579 Force two-norm initial, final = 0.294563 5.6884e-11 Force max component initial, final = 0.282641 4.22393e-11 Final line search alpha, max atom move = 1 4.22393e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.821 | 13.821 | 13.821 | 0.0 | 90.44 Neigh | 0.15851 | 0.15851 | 0.15851 | 0.0 | 1.04 Comm | 0.24856 | 0.24856 | 0.24856 | 0.0 | 1.63 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.01 Other | | 1.052 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25270 ave 25270 max 25270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25270 Ave neighs/atom = 217.845 Neighbor list builds = 52 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 : 6589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6589 -313.01084 -313.01084 552.83724 -2012.5448 1907.9251 1763.1315 -313.01084 0 6600 -313.02817 -313.02817 -54.810294 22.866214 -61.267687 -126.02941 -313.02817 0 6700 -313.03338 -313.03338 -49.058437 -98.643406 -43.622283 -4.9096212 -313.03338 0 6800 -313.03349 -313.03349 0.78949293 0.98926239 0.87169028 0.50752613 -313.03349 0 6900 -313.03349 -313.03349 0.02420769 0.3413454 -3.1841948 2.9154724 -313.03349 0 6973 -313.03349 -313.03349 -0.022841503 -0.048610659 -0.049438908 0.02952506 -313.03349 0 Loop time of 6.92268 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.010839146 -313.033490903 -313.033490903 Force two-norm initial, final = 4.01959 9.78741e-05 Force max component initial, final = 2.44065 5.99057e-05 Final line search alpha, max atom move = 1 5.99057e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8552 | 5.8552 | 5.8552 | 0.0 | 84.58 Neigh | 0.67709 | 0.67709 | 0.67709 | 0.0 | 9.78 Comm | 0.11654 | 0.11654 | 0.11654 | 0.0 | 1.68 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.273 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 115 Dangerous builds = 65 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6973 -313.03335 -313.03335 0.16966471 -0.64578844 0.52306123 0.63172136 -313.03335 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 6973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6973 -313.03335 -313.03335 0.16966471 -0.64578844 0.52306123 0.63172136 -313.03335 0 7000 -313.03335 -313.03335 0.021061528 0.016127676 0.033244419 0.013812488 -313.03335 0 7100 -313.03335 -313.03335 -0.0029262121 -0.0049890883 -0.0073117347 0.0035221866 -313.03335 0 7200 -313.03335 -313.03335 2.2338146e-06 3.8119494e-05 -2.1829272e-05 -9.5887789e-06 -313.03335 0 7300 -313.03335 -313.03335 7.3379961e-06 -5.8671456e-07 6.5510504e-06 1.6049652e-05 -313.03335 0 7400 -313.03335 -313.03335 1.021438e-07 8.2004749e-08 1.2415631e-07 1.0027033e-07 -313.03335 0 7439 -313.03335 -313.03335 -4.2362491e-08 -5.8661351e-08 -3.5090922e-08 -3.3335201e-08 -313.03335 0 Loop time of 7.6776 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033351979 -313.033352007 -313.033352007 Force two-norm initial, final = 0.00143736 9.2678e-11 Force max component initial, final = 0.00078374 7.11925e-11 Final line search alpha, max atom move = 1 7.11925e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1186 | 7.1186 | 7.1186 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 1.37 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.01 Other | | 0.4528 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7439 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7439 -313.03332 -313.03332 -13.41986 -36.728947 0.18345129 -3.7140831 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 7439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7439 -313.03332 -313.03332 -13.41986 -36.728947 0.18345129 -3.7140831 -313.03332 0 7500 -313.03332 -313.03332 -0.065465656 -0.054969247 0.047329786 -0.18875751 -313.03332 0 7600 -313.03332 -313.03332 -0.16172253 -0.404601 -0.23270285 0.15213627 -313.03332 0 7700 -313.03332 -313.03332 -0.00067579526 0.00010121734 -0.00050916485 -0.0016194383 -313.03332 0 7800 -313.03332 -313.03332 -2.1372707e-05 0.0005868495 0.00044356966 -0.0010945373 -313.03332 0 7824 -313.03332 -313.03332 -0.00098233258 -0.00027093304 -0.0017379727 -0.00093809195 -313.03332 0 Loop time of 6.34255 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033320936 -313.033321953 -313.033321953 Force two-norm initial, final = 0.0448656 2.42514e-06 Force max component initial, final = 0.0445749 2.10918e-06 Final line search alpha, max atom move = 1 2.10918e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8378 | 5.8378 | 5.8378 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092794 | 0.092794 | 0.092794 | 0.0 | 1.46 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.01 Other | | 0.411 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7824 -313.0334 -313.0334 13.319336 36.795717 -0.2079362 3.370227 -313.0334 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 7824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7824 -313.0334 -313.0334 13.319336 36.795717 -0.2079362 3.370227 -313.0334 0 7900 -313.0334 -313.0334 0.23977387 0.41152813 -0.02677604 0.33456951 -313.0334 0 8000 -313.0334 -313.0334 0.0036128704 -0.029597193 0.018132162 0.022303643 -313.0334 0 8070 -313.0334 -313.0334 0.0047155336 -0.0045105292 0.0062784869 0.012378643 -313.0334 0 Loop time of 4.0339 on 1 procs for 246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033403977 -313.033404987 -313.033404987 Force two-norm initial, final = 0.0449045 2.30452e-05 Force max component initial, final = 0.0446551 1.5023e-05 Final line search alpha, max atom move = 1 1.5023e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7424 | 3.7424 | 3.7424 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053067 | 0.053067 | 0.053067 | 0.0 | 1.32 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.01 Other | | 0.2379 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8070 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8070 -313.03334 -313.03334 -13.345362 -36.690335 0.15830882 -3.5040611 -313.03334 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 8070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8070 -313.03334 -313.03334 -13.345362 -36.690335 0.15830882 -3.5040611 -313.03334 0 8100 -313.03334 -313.03334 0.15588215 -0.72196207 0.64805627 0.54155226 -313.03334 0 8200 -313.03334 -313.03334 -0.025336931 -0.26135617 0.18281216 0.002533221 -313.03334 0 8300 -313.03334 -313.03334 -0.17926171 -0.30633768 0.023218754 -0.25466619 -313.03334 0 8400 -313.03334 -313.03334 0.023781866 0.014813158 0.053111835 0.0034206035 -313.03334 0 8419 -313.03334 -313.03334 -0.00076035245 -0.0030752356 -0.0039119573 0.0047061356 -313.03334 0 Loop time of 5.74531 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033342524 -313.033343465 -313.033343465 Force two-norm initial, final = 0.0447806 2.20636e-05 Force max component initial, final = 0.044528 5.81342e-06 Final line search alpha, max atom move = 1 5.81342e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4159 | 5.4159 | 5.4159 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094786 | 0.094786 | 0.094786 | 0.0 | 1.65 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.01 Other | | 0.2337 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8419 -313.03332 -313.03332 0.033460267 -0.10121176 0.050622376 0.15097019 -313.03332 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 8419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8419 -313.03332 -313.03332 0.033460267 -0.10121176 0.050622376 0.15097019 -313.03332 0 8500 -313.03332 -313.03332 -0.0093198621 -0.013884213 -0.0063734537 -0.0077019199 -313.03332 0 8600 -313.03332 -313.03332 -4.694297e-06 2.3892355e-05 4.8304627e-06 -4.2805709e-05 -313.03332 0 8700 -313.03332 -313.03332 -3.1906267e-07 -2.6579106e-07 7.2811357e-07 -1.4195105e-06 -313.03332 0 8782 -313.03332 -313.03332 -6.0654599e-10 -9.7255906e-10 -1.0460445e-09 1.9896563e-10 -313.03332 0 Loop time of 5.93624 on 1 procs for 363 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033321947 -313.033321954 -313.033321954 Force two-norm initial, final = 0.000394564 5.38587e-12 Force max component initial, final = 0.000183217 1.3796e-12 Final line search alpha, max atom move = 1 1.3796e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4575 | 5.4575 | 5.4575 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1688 | 0.1688 | 0.1688 | 0.0 | 2.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.01 Other | | 0.3091 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8782 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8782 -313.03332 -313.03332 0.012483992 0.056245755 -0.042774778 0.023981 -313.03332 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 8782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8782 -313.03332 -313.03332 0.012483992 0.056245755 -0.042774778 0.023981 -313.03332 0 8800 -313.03332 -313.03332 0.0096099779 0.00075081674 0.0084436127 0.019635504 -313.03332 0 8870 -313.03332 -313.03332 0.005194814 0.0090129229 0.0010192795 0.0055522396 -313.03332 0 Loop time of 1.43574 on 1 procs for 88 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033319391 -313.033319397 -313.033319397 Force two-norm initial, final = 0.000332043 1.29611e-05 Force max component initial, final = 0.000119078 1.09381e-05 Final line search alpha, max atom move = 1 1.09381e-05 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3237 | 1.3237 | 1.3237 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024778 | 0.024778 | 0.024778 | 0.0 | 1.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Other | | 0.08711 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8870 -313.03335 -313.03335 13.416997 36.693091 -0.13906155 3.696962 -313.03335 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 8870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8870 -313.03335 -313.03335 13.416997 36.693091 -0.13906155 3.696962 -313.03335 0 8900 -313.03335 -313.03335 -0.084661568 -0.19331867 -0.020528596 -0.040137439 -313.03335 0 9000 -313.03335 -313.03335 -0.026141725 -0.13413592 0.0038066388 0.051904111 -313.03335 0 9100 -313.03335 -313.03335 -0.0048161574 -0.016827349 0.0017607613 0.00061811503 -313.03335 0 9200 -313.03335 -313.03335 -9.8166286e-05 -0.00017812151 6.2727461e-06 -0.00012265009 -313.03335 0 9300 -313.03335 -313.03335 -2.4744721e-08 -8.3401449e-08 -9.8630791e-09 1.9030366e-08 -313.03335 0 9363 -313.03335 -313.03335 7.4293848e-10 5.7570676e-10 9.8599902e-10 6.6710965e-10 -313.03335 0 Loop time of 8.07178 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033351063 -313.033352008 -313.033352008 Force two-norm initial, final = 0.0448066 2.76585e-12 Force max component initial, final = 0.0445306 1.19664e-12 Final line search alpha, max atom move = 1 1.19664e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4396 | 7.4396 | 7.4396 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17532 | 0.17532 | 0.17532 | 0.0 | 2.17 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.01 Other | | 0.4557 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9363 -313.03333 -313.03333 0.034678702 -0.052491433 0.082318103 0.074209435 -313.03333 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 9363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9363 -313.03333 -313.03333 0.034678702 -0.052491433 0.082318103 0.074209435 -313.03333 0 9400 -313.03333 -313.03333 -0.0012614057 -0.00043885656 0.001969007 -0.0053143677 -313.03333 0 9500 -313.03333 -313.03333 -0.0013217561 0.0022506392 -0.00081031055 -0.005405597 -313.03333 0 9513 -313.03333 -313.03333 0.0004046714 0.00050071332 0.0014214911 -0.00070819025 -313.03333 0 Loop time of 2.4762 on 1 procs for 150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033329051 -313.033329052 -313.033329052 Force two-norm initial, final = 0.000219159 2.1025e-06 Force max component initial, final = 9.99027e-05 1.72515e-06 Final line search alpha, max atom move = 1 1.72515e-06 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2489 | 2.2489 | 2.2489 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027865 | 0.027865 | 0.027865 | 0.0 | 1.13 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Other | | 0.1991 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9513 -313.03332 -313.03332 -13.441786 -36.619378 0.059423395 -3.7654034 -313.03332 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 9513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9513 -313.03332 -313.03332 -13.441786 -36.619378 0.059423395 -3.7654034 -313.03332 0 9600 -313.03332 -313.03332 -0.067783606 -0.26436019 -0.033052349 0.094061718 -313.03332 0 9700 -313.03332 -313.03332 -0.089484918 -0.34277321 -0.015471114 0.089789569 -313.03332 0 9773 -313.03332 -313.03332 -0.0041529349 0.030143032 -0.052271065 0.0096692285 -313.03332 0 Loop time of 4.3106 on 1 procs for 260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.03331848 -313.033319397 -313.033319397 Force two-norm initial, final = 0.0447222 7.93148e-05 Force max component initial, final = 0.0444419 6.34353e-05 Final line search alpha, max atom move = 1 6.34353e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0807 | 4.0807 | 4.0807 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 1.25 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.01 Other | | 0.1755 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9773 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9773 -313.03332 -313.03332 -0.0076724148 -0.017310086 -0.018696455 0.012989296 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 9773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9773 -313.03332 -313.03332 -0.0076724148 -0.017310086 -0.018696455 0.012989296 -313.03332 0 9800 -313.03332 -313.03332 -0.0012203343 -0.00021206169 0.0022684079 -0.0057173491 -313.03332 0 9863 -313.03332 -313.03332 0.0040744816 -0.0030508022 0.0097381162 0.0055361308 -313.03332 0 Loop time of 1.48401 on 1 procs for 90 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033318304 -313.033318306 -313.033318306 Force two-norm initial, final = 0.000158701 1.41573e-05 Force max component initial, final = 5.84618e-05 1.18181e-05 Final line search alpha, max atom move = 1 1.18181e-05 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3877 | 1.3877 | 1.3877 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044918 | 0.0044918 | 0.0044918 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Other | | 0.09165 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9863 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9863 -313.03332 -313.03332 -0.0048793917 -0.011906711 0.018984265 -0.02171573 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 9863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9863 -313.03332 -313.03332 -0.0048793917 -0.011906711 0.018984265 -0.02171573 -313.03332 0 9900 -313.03332 -313.03332 0.02337004 0.016460365 0.028418572 0.025231184 -313.03332 0 10000 -313.03332 -313.03332 2.2442303e-07 2.9611602e-06 9.0513462e-06 -1.1339237e-05 -313.03332 0 10083 -313.03332 -313.03332 -1.4764142e-07 -1.6710652e-07 -2.6193129e-07 -1.3886438e-08 -313.03332 0 Loop time of 3.62342 on 1 procs for 220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033321952 -313.033321953 -313.033321953 Force two-norm initial, final = 0.000163489 3.78279e-10 Force max component initial, final = 5.7418e-05 3.17879e-10 Final line search alpha, max atom move = 1 3.17879e-10 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3242 | 3.3242 | 3.3242 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068281 | 0.068281 | 0.068281 | 0.0 | 1.88 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.01 Other | | 0.2304 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10083 -313.03332 -313.03332 0.005157276 -0.0004037466 -0.0015772291 0.017452804 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 10083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10083 -313.03332 -313.03332 0.005157276 -0.0004037466 -0.0015772291 0.017452804 -313.03332 0 10100 -313.03332 -313.03332 -0.00075964372 -0.015452573 0.013224105 -5.046292e-05 -313.03332 0 10199 -313.03332 -313.03332 1.8968723e-06 9.6591646e-09 1.5083599e-06 4.1725978e-06 -313.03332 0 Loop time of 1.93382 on 1 procs for 116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033319537 -313.033319537 -313.033319537 Force two-norm initial, final = 8.25808e-05 1.59625e-08 Force max component initial, final = 2.87518e-05 5.06385e-09 Final line search alpha, max atom move = 1 5.06385e-09 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8115 | 1.8115 | 1.8115 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066972 | 0.066972 | 0.066972 | 0.0 | 3.46 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.020645 | 0.020645 | 0.020645 | 0.0 | 1.07 Other | | 0.03467 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10199 -313.03332 -313.03332 0.003800766 0.0092453414 -0.0076572711 0.0098142277 -313.03332 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 10199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10199 -313.03332 -313.03332 0.003800766 0.0092453414 -0.0076572711 0.0098142277 -313.03332 0 10200 -313.03332 -313.03332 -0.10800537 -0.15721627 0.035493937 -0.20229377 -313.03332 0 10300 -313.03332 -313.03332 -0.00027514784 -0.00026798191 -0.00024742973 -0.00031003187 -313.03332 0 10400 -313.03332 -313.03332 -1.9127201e-07 4.2964194e-08 -4.050782e-07 -2.1170204e-07 -313.03332 0 10500 -313.03332 -313.03332 -1.1517208e-08 -9.4225272e-09 -1.49345e-08 -1.0194595e-08 -313.03332 0 10502 -313.03332 -313.03332 -6.5702601e-08 -4.6977684e-09 -1.0836911e-07 -8.4040922e-08 -313.03332 0 Loop time of 5.00493 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 = -313.033318306 -313.033318306 -313.033318306 Force two-norm initial, final = 8.20022e-05 1.68279e-10 Force max component initial, final = 2.92649e-05 1.31516e-10 Final line search alpha, max atom move = 1 1.31516e-10 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.595 | 4.595 | 4.595 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072193 | 0.072193 | 0.072193 | 0.0 | 1.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.42 Other | | 0.3166 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10502 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10502 -313.03332 -313.03332 0.0024402703 0.018894173 -0.013740673 0.0021673107 -313.03332 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 10502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10502 -313.03332 -313.03332 0.0024402703 0.018894173 -0.013740673 0.0021673107 -313.03332 0 10600 -313.03332 -313.03332 5.5845148e-06 5.7205397e-06 5.4000005e-06 5.6330041e-06 -313.03332 0 10700 -313.03332 -313.03332 -3.0495974e-09 7.078791e-09 -2.3410077e-08 7.1824942e-09 -313.03332 0 10713 -313.03332 -313.03332 2.7846207e-08 5.1575235e-08 5.3702502e-08 -2.1739117e-08 -313.03332 0 Loop time of 3.41819 on 1 procs for 211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033318259 -313.033318259 -313.033318259 Force two-norm initial, final = 8.48582e-05 9.6402e-11 Force max component initial, final = 3.02745e-05 6.51732e-11 Final line search alpha, max atom move = 1 6.51732e-11 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1626 | 3.1626 | 3.1626 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 3.17 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.01 Other | | 0.1467 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10713 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10713 -313.03332 -313.03332 0.0010818688 0.028542968 -0.019822256 -0.0054751055 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 10713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10713 -313.03332 -313.03332 0.0010818688 0.028542968 -0.019822256 -0.0054751055 -313.03332 0 10800 -313.03332 -313.03332 2.8671457e-05 3.0881493e-05 5.0186407e-05 4.9464711e-06 -313.03332 0 10900 -313.03332 -313.03332 -7.7454085e-08 -3.6982383e-08 -1.4518658e-07 -5.0193293e-08 -313.03332 0 11000 -313.03332 -313.03332 -1.9573539e-09 -6.9438032e-10 -3.23708e-09 -1.9406015e-09 -313.03332 0 Loop time of 4.66686 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033319397 -313.033319398 -313.033319398 Force two-norm initial, final = 9.08219e-05 5.2108e-12 Force max component initial, final = 3.46396e-05 3.92851e-12 Final line search alpha, max atom move = 1 3.92851e-12 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4485 | 4.4485 | 4.4485 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050956 | 0.050956 | 0.050956 | 0.0 | 1.09 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.01 Other | | 0.1668 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11000 -313.03332 -313.03332 -0.00037080562 -0.015479351 0.010672695 0.0036942392 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 11000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11000 -313.03332 -313.03332 -0.00037080562 -0.015479351 0.010672695 0.0036942392 -313.03332 0 11082 -313.03332 -313.03332 -0.00025511278 -0.00029812803 -0.00029675083 -0.00017045948 -313.03332 0 Loop time of 1.36688 on 1 procs for 82 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.03331868 -313.03331868 -313.03331868 Force two-norm initial, final = 4.63693e-05 5.60379e-07 Force max component initial, final = 1.87857e-05 3.61807e-07 Final line search alpha, max atom move = 1 3.61807e-07 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2353 | 1.2353 | 1.2353 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041451 | 0.0041451 | 0.0041451 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Other | | 0.1273 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11082 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11082 -313.03332 -313.03332 -0.00096553479 -0.013365305 0.0088555131 0.0016131875 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 11082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11082 -313.03332 -313.03332 -0.00096553479 -0.013365305 0.0088555131 0.0016131875 -313.03332 0 11100 -313.03332 -313.03332 -0.0084370633 -0.0062394538 -0.010981506 -0.0080902295 -313.03332 0 11189 -313.03332 -313.03332 4.0679272e-07 -1.8362438e-06 -1.1752112e-06 4.2318331e-06 -313.03332 0 Loop time of 1.7679 on 1 procs for 107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033318259 -313.033318259 -313.033318259 Force two-norm initial, final = 4.45802e-05 7.78527e-09 Force max component initial, final = 1.62201e-05 5.13574e-09 Final line search alpha, max atom move = 1 5.13574e-09 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053952 | 0.0053952 | 0.0053952 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Other | | 0.0781 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11189 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11189 -313.03332 -313.03332 -0.0010496402 -0.010656821 0.0076306474 -0.00012274694 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 11189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11189 -313.03332 -313.03332 -0.0010496402 -0.010656821 0.0076306474 -0.00012274694 -313.03332 0 11200 -313.03332 -313.03332 0.0014106825 -0.0023892112 0.0053689078 0.0012523508 -313.03332 0 11300 -313.03332 -313.03332 3.0259657e-05 3.1738136e-05 2.94547e-05 2.9586134e-05 -313.03332 0 11400 -313.03332 -313.03332 4.7137684e-08 2.0123588e-07 2.4733262e-09 -6.2296154e-08 -313.03332 0 11500 -313.03332 -313.03332 -6.0687891e-10 -1.0715959e-09 -9.8265603e-10 2.3361518e-10 -313.03332 0 11592 -313.03332 -313.03332 -4.8928594e-09 -4.1054503e-09 -5.3009325e-09 -5.2721954e-09 -313.03332 0 Loop time of 6.63388 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033318135 -313.033318135 -313.033318135 Force two-norm initial, final = 4.30413e-05 1.05185e-11 Force max component initial, final = 1.52636e-05 6.43319e-12 Final line search alpha, max atom move = 1 6.43319e-12 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2069 | 6.2069 | 6.2069 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073428 | 0.073428 | 0.073428 | 0.0 | 1.11 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.01 Other | | 0.3525 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11592 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11592 -313.03332 -313.03332 -0.0013896817 -0.0082427849 0.0061113726 -0.0020376327 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 11592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11592 -313.03332 -313.03332 -0.0013896817 -0.0082427849 0.0061113726 -0.0020376327 -313.03332 0 11600 -313.03332 -313.03332 0.00071989266 -0.0025074092 -0.004076877 0.0087439642 -313.03332 0 11700 -313.03332 -313.03332 9.5515061e-07 5.9166874e-06 6.3371127e-06 -9.3883483e-06 -313.03332 0 11759 -313.03332 -313.03332 -2.5026435e-08 -1.7848709e-08 -1.8842008e-08 -3.8388587e-08 -313.03332 0 Loop time of 2.75245 on 1 procs for 167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033318306 -313.033318306 -313.033318306 Force two-norm initial, final = 4.19182e-05 7.86791e-11 Force max component initial, final = 1.50116e-05 4.65883e-11 Final line search alpha, max atom move = 1 4.65883e-11 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5625 | 2.5625 | 2.5625 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049178 | 0.049178 | 0.049178 | 0.0 | 1.79 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Other | | 0.1403 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11759 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11759 -313.03332 -313.03332 0.00073734374 0.0038193984 -0.0028653229 0.0012579557 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 11759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11759 -313.03332 -313.03332 0.00073734374 0.0038193984 -0.0028653229 0.0012579557 -313.03332 0 11764 -313.03332 -313.03332 -0.0028813665 -0.0041293238 -0.0014694909 -0.0030452847 -313.03332 0 Loop time of 0.0924051 on 1 procs for 5 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033318183 -313.033318183 -313.033318183 Force two-norm initial, final = 2.08498e-05 7.81994e-06 Force max component initial, final = 7.47423e-06 5.01133e-06 Final line search alpha, max atom move = 1 5.01133e-06 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071003 | 0.071003 | 0.071003 | 0.0 | 76.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Other | | 0.02112 | | | 22.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11764 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11764 -313.03332 -313.03332 -0.0022288947 0.0002930723 -0.0047148541 -0.0022649023 -313.03332 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 11764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11764 -313.03332 -313.03332 -0.0022288947 0.0002930723 -0.0047148541 -0.0022649023 -313.03332 0 11800 -313.03332 -313.03332 -6.5988259e-05 -9.4347311e-05 -2.5569632e-05 -7.8047835e-05 -313.03332 0 11801 -313.03332 -313.03332 -6.5988259e-05 -9.4347311e-05 -2.5569632e-05 -7.8047835e-05 -313.03332 0 Loop time of 0.613863 on 1 procs for 37 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -313.033318135 -313.033318135 -313.033318135 Force two-norm initial, final = 2.11696e-05 9.39423e-07 Force max component initial, final = 7.46306e-06 3.38757e-07 Final line search alpha, max atom move = 0.5 1.69378e-07 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54902 | 0.54902 | 0.54902 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042594 | 0.042594 | 0.042594 | 0.0 | 6.94 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Other | | 0.02212 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11801 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11801 -313.03332 -313.03332 0.00050156902 0.0049311462 -0.0036510777 0.00022463855 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 11801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11801 -313.03332 -313.03332 0.00050156902 0.0049311462 -0.0036510777 0.00022463855 -313.03332 0 11821 -313.03332 -313.03332 -2.5809565e-05 0.0017376428 -0.0022650029 0.00044993143 -313.03332 0 Loop time of 0.330047 on 1 procs for 20 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 = -313.03331816 -313.03331816 -313.03331816 Force two-norm initial, final = 2.132e-05 4.07094e-06 Force max component initial, final = 7.58643e-06 2.7488e-06 Final line search alpha, max atom move = 1 2.7488e-06 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30538 | 0.30538 | 0.30538 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Other | | 0.0236 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11821 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11821 -313.03332 -313.03332 -0.00029895699 -0.0008505883 -0.00040465923 0.00035837655 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 11821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11821 -313.03332 -313.03332 -0.00029895699 -0.0008505883 -0.00040465923 0.00035837655 -313.03332 0 11900 -313.03332 -313.03332 -1.4322661e-05 6.2417631e-06 -3.909825e-05 -1.0111498e-05 -313.03332 0 12000 -313.03332 -313.03332 -2.4028371e-09 -1.8677007e-09 -2.0005712e-09 -3.3402392e-09 -313.03332 0 12010 -313.03332 -313.03332 -2.7902634e-09 -9.0574241e-09 -1.8690758e-09 2.5557098e-09 -313.03332 0 Loop time of 3.10693 on 1 procs for 189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033318138 -313.033318138 -313.033318138 Force two-norm initial, final = 1.04277e-05 1.21859e-11 Force max component initial, final = 3.85741e-06 1.09921e-11 Final line search alpha, max atom move = 1 1.09921e-11 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8514 | 2.8514 | 2.8514 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07061 | 0.07061 | 0.07061 | 0.0 | 2.27 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.01 Other | | 0.1845 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12010 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12010 -313.03332 -313.03332 -0.00029437383 -0.0024374994 0.0017653298 -0.00021095189 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 12010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12010 -313.03332 -313.03332 -0.00029437383 -0.0024374994 0.0017653298 -0.00021095189 -313.03332 0 12100 -313.03332 -313.03332 -3.4427736e-07 2.7803355e-06 1.9445247e-06 -5.7576922e-06 -313.03332 0 12170 -313.03332 -313.03332 2.7942317e-08 -1.2686597e-08 5.4272332e-08 4.2241215e-08 -313.03332 0 Loop time of 2.63101 on 1 procs for 160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033318135 -313.033318135 -313.033318135 Force two-norm initial, final = 1.06433e-05 8.52424e-11 Force max component initial, final = 3.79224e-06 6.58647e-11 Final line search alpha, max atom move = 1 6.58647e-11 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4791 | 2.4791 | 2.4791 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 1.08 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Other | | 0.123 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12170 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12170 -313.03332 -313.03332 -0.00031556998 -0.0022867403 0.0016703582 -0.00033032784 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 12170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12170 -313.03332 -313.03332 -0.00031556998 -0.0022867403 0.0016703582 -0.00033032784 -313.03332 0 12200 -313.03332 -313.03332 -1.5623187e-05 -2.5036677e-05 -5.2228803e-06 -1.6610003e-05 -313.03332 0 12300 -313.03332 -313.03332 -1.6532883e-08 5.0725193e-08 6.4560535e-08 -1.6488438e-07 -313.03332 0 12400 -313.03332 -313.03332 3.6626686e-09 5.5427907e-09 4.0041214e-09 1.4410937e-09 -313.03332 0 12432 -313.03332 -313.03332 3.5667138e-09 3.3620123e-09 3.6560264e-09 3.6821027e-09 -313.03332 0 Loop time of 4.30499 on 1 procs for 262 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.03331815 -313.03331815 -313.03331815 Force two-norm initial, final = 1.05732e-05 9.9988e-12 Force max component initial, final = 3.77649e-06 4.46859e-12 Final line search alpha, max atom move = 1 4.46859e-12 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0217 | 4.0217 | 4.0217 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066129 | 0.066129 | 0.066129 | 0.0 | 1.54 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.01 Other | | 0.2165 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12432 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12432 -313.03332 -313.03332 0.00016046061 0.0011244939 -0.00082324927 0.00018013725 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 12432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12432 -313.03332 -313.03332 0.00016046061 0.0011244939 -0.00082324927 0.00018013725 -313.03332 0 12471 -313.03332 -313.03332 -0.00086244973 0.0012153655 -0.00066504671 -0.0031376679 -313.03332 0 Loop time of 0.656175 on 1 procs for 39 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.03331814 -313.03331814 -313.03331814 Force two-norm initial, final = 5.27827e-06 4.18492e-06 Force max component initial, final = 1.88627e-06 3.80786e-06 Final line search alpha, max atom move = 1 3.80786e-06 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64785 | 0.64785 | 0.64785 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Other | | 0.006221 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12471 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12471 -313.03332 -313.03332 -0.00070729941 0.002377546 -0.0015120565 -0.0029873878 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 12471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12471 -313.03332 -313.03332 -0.00070729941 0.002377546 -0.0015120565 -0.0029873878 -313.03332 0 12500 -313.03332 -313.03332 0.0004731652 0.00048707631 0.00050196788 0.00043045141 -313.03332 0 12600 -313.03332 -313.03332 -7.6393253e-07 8.0919935e-08 -1.4237483e-06 -9.4896926e-07 -313.03332 0 12646 -313.03332 -313.03332 1.7265508e-07 2.501426e-07 1.0904787e-07 1.5877477e-07 -313.03332 0 Loop time of 2.89287 on 1 procs for 175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -313.033318135 -313.033318135 -313.033318135 Force two-norm initial, final = 7.06988e-06 3.83707e-10 Force max component initial, final = 3.62548e-06 3.03572e-10 Final line search alpha, max atom move = 1 3.03572e-10 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6157 | 2.6157 | 2.6157 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082126 | 0.082126 | 0.082126 | 0.0 | 2.84 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Other | | 0.1946 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12646 -313.03332 -313.03332 0.00015001628 0.0012001221 -0.00087065779 0.00012058455 -313.03332 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: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 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 : 12646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12646 -313.03332 -313.03332 0.00015001628 0.0012001221 -0.00087065779 0.00012058455 -313.03332 0 12693 -313.03332 -313.03332 -9.3743126e-05 0.00011622202 5.4832579e-05 -0.00045228398 -313.03332 0 Loop time of 0.775292 on 1 procs for 47 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 = -313.033318134 -313.033318134 -313.033318134 Force two-norm initial, final = 5.31264e-06 7.84778e-07 Force max component initial, final = 1.89415e-06 5.4889e-07 Final line search alpha, max atom move = 1 5.4889e-07 Iterations, force evaluations = 47 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72466 | 0.72466 | 0.72466 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Other | | 0.02774 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25326 ave 25326 max 25326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25326 Ave neighs/atom = 218.328 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:39 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 ***********************************************************